Compound Detail

CHEMBL5401381

Enter ChEMBL ID:

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

CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(S(C)(=O)=O)CC3)CC4)nc2N1C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5401381
Phase	Preclinical
Structure Type	MOL
InChI Key	QKXLHLCDBNXSBT-HSZRJFAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

626.8

MW (Da)

2.20

ALogP

HBA

HBD

131.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	9.3	9.3	0.5	1
MV4-11 CHEMBL613835	IC50	7.97	7.97	10.8	1
MDA-MB-231 CHEMBL400	IC50	7.91	7.91	12.3	1
MDA-MB-361 CHEMBL614129	IC50	7.62	7.62	23.7	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.05	7.05	88.6	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.93	5.93	1180.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.26	5.26	5460.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.92	4.92	12000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.76	4.76	17300.0	1

Parameter	Value	Units	Species
AUC	614.0	ng.hr.mL-1	Rattus norvegicus
AUC	665.0	ng.hr.mL-1	Rattus norvegicus
CL	527.8	mL.min-1.g-1	Homo sapiens
CL	72.4	mL.min-1.g-1	Rattus norvegicus
CL	498.3	mL.min-1.kg-1	Homo sapiens
CL	130.4	mL.min-1.kg-1	Rattus norvegicus
CL	31.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	622.23	nM	Rattus norvegicus
F	11.3	%	Rattus norvegicus
Fu	0.0205	-	Homo sapiens
Fu	0.0398	-	Macaca fascicularis
Fu	0.0195	-	Canis lupus familiaris
Fu	0.011	-	Rattus norvegicus
T1/2	0.04333	hr	Homo sapiens
T1/2	0.3367	hr	Rattus norvegicus
T1/2	2.25	hr	Rattus norvegicus
T1/2	0.62	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK1	IC50	=	0.5	nM	9.3	Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substra...	38364599
MV4-11	IC50	=	10.8	nM	7.97	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	38364599
MDA-MB-231	IC50	=	12.3	nM	7.91	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	38364599
MDA-MB-361	IC50	=	23.7	nM	7.62	Antiproliferative activity against human MDA-MB-361 cells assessed as inhibition...	38364599
Bromodomain-containing protein 4	IC50	=	88.6	nM	7.05	Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated ...	38364599
Cytochrome P450 3A4	IC50	=	1180.0	nM	5.93	Inhibition of CYP3A4 in human liver microsomes preincubated for 5 mins followed ...	38364599
Cytochrome P450 2C9	IC50	=	5460.0	nM	5.26	Inhibition of CYP2C9 in human liver microsomes preincubated for 5 mins followed ...	38364599
Cytochrome P450 2C19	IC50	=	12000.0	nM	4.92	Inhibition of CYP2C19 in human liver microsomes preincubated for 5 mins followed...	38364599
Cytochrome P450 2D6	IC50	=	17300.0	nM	4.76	Inhibition of CYP2D6 in human liver microsomes preincubated for 5 mins followed ...	38364599

PubMed	DOI	Target Context	# Activities
38364599	10.1016/j.bmc.2024.117609	ADMET	33
38364599	10.1016/j.bmc.2024.117609	No relevant target	2
38364599	10.1016/j.bmc.2024.117609	MDA-MB-231	1
38364599	10.1016/j.bmc.2024.117609	MDA-MB-361	1
38364599	10.1016/j.bmc.2024.117609	MV4-11	1
38364599	10.1016/j.bmc.2024.117609	Voltage-gated inwardly rectifying potassium channel KCNH2	1
38364599	10.1016/j.bmc.2024.117609	Cytochrome P450 1A2	1
38364599	10.1016/j.bmc.2024.117609	Cytochrome P450 2C9	1
38364599	10.1016/j.bmc.2024.117609	Cytochrome P450 2C19	1
38364599	10.1016/j.bmc.2024.117609	Cytochrome P450 2D6	1
38364599	10.1016/j.bmc.2024.117609	Cytochrome P450 3A4	1
38364599	10.1016/j.bmc.2024.117609	Serine/threonine-protein kinase PLK1	1
38364599	10.1016/j.bmc.2024.117609	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine