Compound Detail

CHEMBL3039502

DUVELISIB

💊 Approved Drug

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Research home View demo workspace

💊 Approved Drug

C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3039502
Name	DUVELISIB
Phase	Approved
Structure Type	MOL
InChI Key	SJVQHLPISAIATJ-ZDUSSCGKSA-N
Therapeutic	✓ Yes

Known Names

Duvelisib INK-1147 INK-1197 IPI-145

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

416.9

MW (Da)

4.48

ALogP

HBA

HBD

88.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
First Approval	2018
Availability	Prescription
Chirality	Single Enantiomer

Routes of Administration

Oral

Flags

Black Box Warning Natural Product

USAN Stem	-lisib
USAN Year	2013

Extended Properties

Molecular Formula	C22H17ClN6O
MW	416.87
Aromatic Rings	5
Heavy Atoms	30
NP-Likeness	-1.06

Indications

Leukemia, Lymphocytic, Chronic, B-Cell Lymphoma, Follicular Neoplasms Neoplasms Arthritis, Rheumatoid Asthma Carcinoma, Squamous Cell Hematologic Neoplasms Leukemia Leukemia, Lymphoid Lymphoma Lymphoma, Non-Hodgkin Lymphoma, T-Cell, Peripheral Severe Acute Respiratory Syndrome Liver Diseases Melanoma Mycosis Fungoides Precursor Cell Lymphoblastic Leukemia-Lymphoma Sezary Syndrome Lymphoma, Large B-Cell, Diffuse

ATC Classification

L01EM04

duvelisib

Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS

Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 58 meas. best 9.62

EC50 4 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	9.62	8.2318	0.2	11
Raji CHEMBL614628	IC50	9.44	9.44	0.4	1
SU-DHL-6 CHEMBL4296496	IC50	9.4	7.905	0.4	2
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	9.0	8.82	1.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.7	7.8575	2.0	12
Unchecked CHEMBL612545	IC50	8.7	6.975	2.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	EC50	8.3	8.3	5.0	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	8.1	7.705	8.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	EC50	7.68	7.68	21.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158	IC50	7.29	7.29	51.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158	EC50	7.14	7.14	72.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.07	6.8867	85.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform CHEMBL3885617	IC50	7.02	7.01	96.0	2
DOHH-2 CHEMBL2366181	IC50	6.7	6.7	200.0	1
SUD4 CHEMBL613711	IC50	6.57	6.57	270.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	6.4	6.4	400.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	6.15	6.15	711.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.01	5.73	980.0	5
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.79	5.79	1602.0	3
Jurkat CHEMBL397	IC50	5.5	5.5	3170.0	1
Huh-7 CHEMBL614039	IC50	5.18	5.18	6570.0	1
MDA-MB-231 CHEMBL400	IC50	5.01	5.01	9760.0	1
RAW264.7 CHEMBL612557	IC50	4.88	4.88	13200.0	1
THP-1 CHEMBL614245	IC50	4.83	4.83	14890.0	1
4T1 CHEMBL612589	IC50	4.64	4.64	22880.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	844.0	ng.hr.mL-1	Mus musculus
AUC	2134.0	ng.hr.mL-1	Mus musculus
Cmax	1784.73	nM	Mus musculus
Cmax	7189.29	nM	Mus musculus
F	82.3	%	Mus musculus
T1/2	0.14	hr	Mus musculus
T1/2	1.18	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	0.24	nM	9.62	Inhibition of P13Kdelta (unknown origin)	36462440
Raji	IC50	=	0.36	nM	9.44	Cytotoxicity against in human Raji cells	30582813
SU-DHL-6	IC50	=	0.4	nM	9.4	Antiproliferative activity against human SUDHL2 cells assessed as cell growth in...	35831917
PI3-kinase p110-delta/p85-alpha	IC50	=	1.0	nM	9.0	Inhibition of N-terminal His6-tagged recombinant full length human p110delta/unt...	31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.0	nM	9.0	Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in antihuman ...	31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2.0	nM	8.7	Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed ...	31033293
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of PI3Kdelta in rat whole blood assessed as reduction in anti-IgD-sti...	31033293
PI3-kinase p110-delta/p85-alpha	IC50	=	2.3	nM	8.64	Inhibition of PI3KCdelta/PIK3R1 (unknown origin)	30237123
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2.5	nM	8.6	Inhibition of PI3K delta (unknown origin) measured after 2 hr in presence of alp...	37683362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2.5	nM	8.6	Inhibition of PI3Kdelta (unknown origin) using diC8 PIP2 as substrate assessed a...	39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2.5	nM	8.6	Inhibition of p110delta (unknown origin)	33540357
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2.5	nM	8.6	Inhibition of N-terminal His6-tagged recombinant full length human PI3Kdelta exp...	35831917
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2.5	nM	8.6	Inhibition of PI3Kdelta in human Raji cells	30582813
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2.5	nM	8.6	Inhibition of PI3Kgamma (unknown origin)	30530193
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2.9	nM	8.54	Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	EC50	=	5.0	nM	8.3	Inhibition of PI3Kdelta in human Raji cells assessed as reduction in AKT phospho...	39163191
PI3K p110 beta/p85 alpha	IC50	=	8.0	nM	8.1	Inhibition of N-terminal His6-tagged recombinant full length human p110beta/unta...	31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	12.0	nM	7.92	Inhibition of PI3KCgamma (unknown origin)	30237123
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	14.0	nM	7.85	Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgM-s...	31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	14.0	nM	7.85	Inhibition of PI3K delta in human Raji cells incubated for 2 hrs by Western blot...	37683362

Literature References

PubMed	DOI	Target Context	# Activities
39163191	10.1021/acs.jmedchem.4c00817	ADMET	8
27774127	10.1021/acsmedchemlett.6b00209	NON-PROTEIN TARGET	6
37468498	10.1038/s41467-023-40064-9	D(1A) dopamine receptor	4
30582813	10.1021/acs.jmedchem.8b01298	Unchecked	4
35831917	10.1021/acs.jmedchem.2c00568	Unchecked	4
37468498	10.1038/s41467-023-40064-9	Alpha-1A adrenergic receptor	3
31033293	10.1021/acs.jmedchem.8b02014	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	3
37468498	10.1038/s41467-023-40064-9	Prostaglandin G/H synthase 1	3
37468498	10.1038/s41467-023-40064-9	5-hydroxytryptamine receptor 2B	3
31033293	10.1021/acs.jmedchem.8b02014	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3
37468498	10.1038/s41467-023-40064-9	5-hydroxytryptamine receptor 1A	3
35831917	10.1021/acs.jmedchem.2c00568	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3
37468498	10.1038/s41467-023-40064-9	Alpha-2A adrenergic receptor	3
37468498	10.1038/s41467-023-40064-9	Progesterone receptor	3
35831917	10.1021/acs.jmedchem.2c00568	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	3
37468498	10.1038/s41467-023-40064-9	Muscarinic acetylcholine receptor M2	3
37468498	10.1038/s41467-023-40064-9	Estrogen receptor	3
27774127	10.1021/acsmedchemlett.6b00209	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	3
37468498	10.1038/s41467-023-40064-9	Glucocorticoid receptor	2
37468498	10.1038/s41467-023-40064-9	Peroxisome proliferator-activated receptor gamma	2

Data from ChEMBL 36 via Core Engine