Compound Detail

CHEMBL221890

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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL221890
Phase	Preclinical
Structure Type	MOL
InChI Key	XRICJCSDSSJSBM-JOQCCHAVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

490.7

MW (Da)

7.23

ALogP

HBA

HBD

63.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H46N2O2
MW	490.73
Aromatic Rings	1
Heavy Atoms	36
NP-Likeness	2.71

Activity Summary

IC50 17 meas. best 6.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.6	5.55	250.0	2
J774 CHEMBL614123	IC50	6.52	6.52	300.0	1
CCRF-CEM CHEMBL382	IC50	6.28	5.565	530.0	2
CEM-DNR CHEMBL614547	IC50	6.2	6.2	630.0	1
K562 CHEMBL385	IC50	6.11	5.515	770.0	2
ADMET CHEMBL612558	IC50	5.1	5.1	8000.0	1
PC-3 CHEMBL390	IC50	4.96	4.96	11000.0	1
Unchecked CHEMBL612545	IC50	4.92	4.625	12000.0	2
Leishmania donovani CHEMBL367	IC50	4.88	4.88	13200.0	1
HT-29 CHEMBL384	IC50	4.8	4.8	16000.0	1
U2OS CHEMBL615023	IC50	4.5	4.5	32000.0	1
HCT-116 CHEMBL394	IC50	4.47	4.47	34000.0	1
SK-MEL-2 CHEMBL614917	IC50	4.01	4.01	98000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	250.0	nM	6.6	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	17371067
J774	IC50	=	300.0	nM	6.52	Antiinflammatory activity against mouse J774 cells assessed as inhibition of LPS...	26915998
CCRF-CEM	IC50	=	530.0	nM	6.28	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	36174412
CEM-DNR	IC50	=	630.0	nM	6.2	Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability...	36174412
K562	IC50	=	770.0	nM	6.11	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	17371067
ADMET	IC50	=	8000.0	nM	5.1	Cytotoxicity against human Pgp-positive multidrug-resistant K562-tax cells after...	17371067
PC-3	IC50	=	11000.0	nM	4.96	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	17371067
Unchecked	IC50	=	12000.0	nM	4.92	Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit...	36174412
K562	IC50	=	12000.0	nM	4.92	Cytotoxicity against human K562 cells assessed as reduction in cell viability in...	36174412
Leishmania donovani	IC50	=	13200.0	nM	4.88	Antileishmanial activity against axenic amastigote stage of Leishmania donovani ...	-
CCRF-CEM	IC50	=	14000.0	nM	4.85	Cytotoxicity against human CEM cells after 72 hrs by MTT assay	17371067
HT-29	IC50	=	16000.0	nM	4.8	Cytotoxicity against human HT29 cells after 72 hrs by MTT assay	17371067
A549	IC50	=	32000.0	nM	4.5	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	36174412
U2OS	IC50	=	32000.0	nM	4.5	Cytotoxicity against human U2OS cells assessed as reduction in cell viability in...	36174412
HCT-116	IC50	=	34000.0	nM	4.47	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	36174412
Unchecked	IC50	=	47000.0	nM	4.33	Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v...	36174412
SK-MEL-2	IC50	=	98000.0	nM	4.01	Cytotoxicity against human SK-MEL-2 cells after 72 hrs by MTT assay	17371067

Literature References

PubMed	DOI	Target Context	# Activities
36174412	10.1016/j.ejmech.2022.114777	ADMET	12
36174412	10.1016/j.ejmech.2022.114777	CCRF-CEM	10
26915998	10.1021/acs.jnatprod.5b00709	J774	7
36174412	10.1016/j.ejmech.2022.114777	Unchecked	5
36174412	10.1016/j.ejmech.2022.114777	No relevant target	4
-	10.1039/C3MD00282A	Leishmania donovani	4
36174412	10.1016/j.ejmech.2022.114777	HCT-116	2
36174412	10.1016/j.ejmech.2022.114777	CEM-DNR	1
36174412	10.1016/j.ejmech.2022.114777	HeLa	1
36174412	10.1016/j.ejmech.2022.114777	MRC5	1
36174412	10.1016/j.ejmech.2022.114777	BJ	1
36174412	10.1016/j.ejmech.2022.114777	U2OS	1
36174412	10.1016/j.ejmech.2022.114777	A549	1
36174412	10.1016/j.ejmech.2022.114777	K562	1
17371067	10.1021/np060436d	CCRF-CEM	1
17371067	10.1021/np060436d	SK-MEL-2	1
17371067	10.1021/np060436d	PC-3	1
17371067	10.1021/np060436d	ADMET	1
17371067	10.1021/np060436d	K562	1
17371067	10.1021/np060436d	HT-29	1

Data from ChEMBL 36 via Core Engine