Compound Detail

CHEMBL4540226

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CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4540226
Phase	Preclinical
Structure Type	MOL
InChI Key	PCQPAKMJSYGXRE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

419.6

MW (Da)

4.20

ALogP

HBA

HBD

105.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H25N7S
MW	419.56
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.46

Activity Summary

IC50 36 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	8.7	8.7	2.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	8.22	8.22	6.0	1
OCI-Ly3 CHEMBL4523565	IC50	8.15	8.15	7.0	1
Unchecked CHEMBL612545	IC50	8.0	7.7557	10.0	7
TMD8 CHEMBL4296503	IC50	7.92	7.92	12.0	1
Z-138 CHEMBL4483276	IC50	7.89	7.89	13.0	1
Maver1 CHEMBL4483260	IC50	7.89	7.89	13.0	1
OCI-Ly7 CHEMBL4523564	IC50	7.85	7.85	14.0	1
JeKo-1 CHEMBL4296445	IC50	7.85	7.85	14.0	1
RPMI-8226 CHEMBL614882	IC50	7.82	7.82	15.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	7.82	7.82	15.0	1
SUD4 CHEMBL613711	IC50	7.82	7.82	15.0	1
MCF7 CHEMBL387	IC50	7.8	7.8	16.0	1
HeLa CHEMBL399	IC50	7.77	7.77	17.0	1
SU-DHL10 CHEMBL4483268	IC50	7.77	7.77	17.0	1
THP-1 CHEMBL614245	IC50	7.72	7.72	19.0	1
HT CHEMBL2366130	IC50	7.72	7.72	19.0	1
HCT-116 CHEMBL394	IC50	7.66	7.66	22.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	7.6	7.6	25.0	1
U2932 CHEMBL4296507	IC50	7.52	7.52	30.0	1
CCRF-CEM CHEMBL382	IC50	7.48	7.48	33.0	1
K562 CHEMBL385	IC50	7.44	7.44	36.0	1
G-361 CHEMBL614036	IC50	7.44	7.44	36.0	1
Raji CHEMBL614628	IC50	7.42	7.42	38.0	1
Ramos CHEMBL614629	IC50	7.36	7.36	44.0	1
Casein kinase I isoform delta CHEMBL2828	IC50	7.35	7.35	45.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	7.05	7.05	90.0	1
CDK7/Cyclin H/MNAT1 CHEMBL3038473	IC50	6.91	6.91	124.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	IC50	6.28	6.28	525.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.22	6.22	603.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin E1	IC50	=	2.0	nM	8.7	Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculoviru...	30943029
CDK2/Cyclin A2	IC50	=	6.0	nM	8.22	Inhibition of GST-tagged CDK2/Cyclin-A2 (unknown origin) expressed in Escherichi...	30943029
OCI-Ly3	IC50	=	7.0	nM	8.15	Antiproliferative activity against human OCI-LY3 cells assessed as growth inhibi...	30943029
Unchecked	IC50	=	10.0	nM	8.0	Antiproliferative activity against human HBL1 cells assessed as growth inhibitio...	30943029
Unchecked	IC50	=	11.0	nM	7.96	Antiproliferative activity against human RIVA cells assessed as growth inhibitio...	30943029
TMD8	IC50	=	12.0	nM	7.92	Antiproliferative activity against human TMD8 cells assessed as growth inhibitio...	30943029
Unchecked	IC50	=	12.0	nM	7.92	Antiproliferative activity against human UPF7U cells assessed as growth inhibiti...	30943029
Maver1	IC50	=	13.0	nM	7.89	Antiproliferative activity against human Maver1 cells assessed as growth inhibit...	30943029
Z-138	IC50	=	13.0	nM	7.89	Antiproliferative activity against human Z138 cells assessed as growth inhibitio...	30943029
JeKo-1	IC50	=	14.0	nM	7.85	Antiproliferative activity against human JeKo1 cells assessed as growth inhibiti...	30943029
OCI-Ly7	IC50	=	14.0	nM	7.85	Antiproliferative activity against human OCI-LY7 cells assessed as growth inhibi...	30943029
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	15.0	nM	7.82	Inhibition of recombinant human full-length N-terminal GST-His6 fused CDK5 (M1 t...	30943029
SUD4	IC50	=	15.0	nM	7.82	Antiproliferative activity against human SUDHL4 cells assessed as growth inhibit...	30943029
RPMI-8226	IC50	=	15.0	nM	7.82	Antiproliferative activity against human RPMI8226 cells assessed as growth inhib...	30943029
Unchecked	IC50	=	16.0	nM	7.8	Antiproliferative activity against human Mino cells assessed as growth inhibitio...	30943029
MCF7	IC50	=	16.0	nM	7.8	Antiproliferative activity against human MCF7 cells assessed as growth inhibitio...	30943029
SU-DHL10	IC50	=	17.0	nM	7.77	Antiproliferative activity against human SUDHL10 cells assessed as growth inhibi...	30943029
HeLa	IC50	=	17.0	nM	7.77	Antiproliferative activity against human HeLa cells assessed as growth inhibitio...	30943029
HT	IC50	=	19.0	nM	7.72	Antiproliferative activity against human HT cells assessed as growth inhibition ...	30943029
THP-1	IC50	=	19.0	nM	7.72	Antiproliferative activity against human THP1 cells assessed as growth inhibitio...	30943029

Literature References

PubMed	DOI	Target Context	# Activities
30943029	10.1021/acs.jmedchem.9b00189	Unchecked	37
30943029	10.1021/acs.jmedchem.9b00189	Mus musculus	32
30943029	10.1021/acs.jmedchem.9b00189	Maver1	9
30943029	10.1021/acs.jmedchem.9b00189	Cyclin-dependent kinase 7	4
30943029	10.1021/acs.jmedchem.9b00189	Cyclin-dependent kinase 2	4
30943029	10.1021/acs.jmedchem.9b00189	Cyclin-dependent kinase 9	4
30943029	10.1021/acs.jmedchem.9b00189	HT	3
30943029	10.1021/acs.jmedchem.9b00189	Ramos	2
30943029	10.1021/acs.jmedchem.9b00189	RPMI-8226	2
30943029	10.1021/acs.jmedchem.9b00189	Z-138	2
30943029	10.1021/acs.jmedchem.9b00189	JeKo-1	2
30943029	10.1021/acs.jmedchem.9b00189	SU-DHL10	2
30943029	10.1021/acs.jmedchem.9b00189	OCI-Ly7	2
30943029	10.1021/acs.jmedchem.9b00189	TMD8	2
30943029	10.1021/acs.jmedchem.9b00189	U2932	2
30943029	10.1021/acs.jmedchem.9b00189	OCI-Ly3	2
30943029	10.1021/acs.jmedchem.9b00189	Serine/threonine-protein kinase Chk2	2
30943029	10.1021/acs.jmedchem.9b00189	Casein kinase I isoform delta	2
30943029	10.1021/acs.jmedchem.9b00189	Raji	2
30943029	10.1021/acs.jmedchem.9b00189	CCRF-CEM	2

Data from ChEMBL 36 via Core Engine