Compound Detail

CHEMBL1242367

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CCNc1cc(N[C@H]2CC[C@@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242367
Phase	Preclinical
Structure Type	MOL
InChI Key	YVXCDLCJCIDFHE-DKXQDJALSA-N

209

Targets

363

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

456.6

MW (Da)

5.37

ALogP

HBA

HBD

87.0

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H32N6O
MW	456.59
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-1.16

Activity Summary

IC50 363 meas. best 6.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ETK-1 CHEMBL2366116	IC50	6.62	6.62	242.1	1
LC-2-ad CHEMBL2366260	IC50	6.15	6.15	702.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	5.82	5.82	1500.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	5.82	5.82	1500.0	1
A3-KAW CHEMBL2366273	IC50	5.72	5.72	1913.8	1
GI-1 CHEMBL2366272	IC50	5.53	5.53	2945.3	1
MRK-nu-1 CHEMBL2366325	IC50	5.51	5.51	3085.5	1
RL95-2 CHEMBL2366168	IC50	5.5	5.5	3195.2	1
NOS-1 CHEMBL2366141	IC50	5.49	5.49	3256.9	1
SH-4 CHEMBL2366309	IC50	5.48	5.48	3312.3	1
DOHH-2 CHEMBL2366181	IC50	5.46	5.46	3462.1	1
RPMI 8402 CHEMBL612517	IC50	5.46	5.46	3480.8	1
RS4-11 CHEMBL2366159	IC50	5.43	5.43	3740.1	1
697 CHEMBL2366253	IC50	5.38	5.38	4165.3	1
KS-1 CHEMBL2366228	IC50	5.37	5.37	4302.4	1
TE-10 CHEMBL2366308	IC50	5.36	5.36	4388.4	1
IST-SL2 CHEMBL2366101	IC50	5.34	5.34	4555.1	1
BB30-HNC CHEMBL2366271	IC50	5.34	5.34	4601.5	1
RKO CHEMBL614879	IC50	5.33	5.33	4720.0	1
TE-12 CHEMBL2366278	IC50	5.3	5.3	5045.1	1
NALM-6 CHEMBL614187	IC50	5.3	5.3	4984.6	1
TE-15 CHEMBL2366086	IC50	5.29	5.29	5118.1	1
NCI-H1770 CHEMBL2366171	IC50	5.29	5.29	5084.1	1
HT-144 CHEMBL2366291	IC50	5.28	5.28	5216.6	1
MV4-11 CHEMBL613835	IC50	5.28	5.28	5249.7	1
BL-41 CHEMBL2366173	IC50	5.26	5.26	5529.7	1
Cyclin-dependent kinase 6 CHEMBL2508	IC50	5.25	5.25	5600.0	1
OVCAR-4 CHEMBL614051	IC50	5.25	5.25	5641.3	1
SUP-T1 CHEMBL614940	IC50	5.25	5.25	5685.0	1
MEG-01 CHEMBL2366084	IC50	5.23	5.23	5860.0	1
OCI-AML2 CHEMBL2366220	IC50	5.23	5.23	5901.2	1
NB1 CHEMBL2366284	IC50	5.23	5.23	5885.1	1
KURAMOCHI CHEMBL2366119	IC50	5.2	5.2	6284.5	1
BV-173 CHEMBL2366145	IC50	5.2	5.2	6329.1	1
D-336MG CHEMBL2366113	IC50	5.19	5.19	6523.3	1
ALL-PO CHEMBL2366294	IC50	5.19	5.19	6447.0	1
LS-123 CHEMBL2366334	IC50	5.18	5.18	6583.6	1
Raji CHEMBL614628	IC50	5.17	5.17	6691.9	1
HAL-01 CHEMBL2366142	IC50	5.16	5.16	6895.0	1
SW 962 CHEMBL613530	IC50	5.16	5.16	6853.6	1
OCUB-M CHEMBL2366121	IC50	5.14	5.14	7286.3	1
KGN CHEMBL2366154	IC50	5.13	5.13	7376.7	1
LB831-BLC CHEMBL2366222	IC50	5.13	5.13	7446.0	1
EW-16 CHEMBL2366358	IC50	5.12	5.12	7500.4	1
TK-10 CHEMBL614056	IC50	5.11	5.11	7791.7	1
NTERA-2-cl-D1 CHEMBL614206	IC50	5.1	5.1	8006.2	1
HC-1 CHEMBL2366299	IC50	5.09	5.09	8031.9	1
HuTu80 CHEMBL614582	IC50	5.08	5.08	8301.7	1
Ramos-2G6-4C10 CHEMBL2366170	IC50	5.05	5.05	8937.0	1
TGBC1TKB CHEMBL2366089	IC50	5.04	5.04	9103.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ETK-1	IC50	=	242.12	nM	6.62	SANGER: Inhibition of human ETK-1 cell growth in a cell viability assay.	-
LC-2-ad	IC50	=	702.05	nM	6.15	SANGER: Inhibition of human LC-2-ad cell growth in a cell viability assay.	-
Cyclin-dependent kinase 4/cyclin D1	IC50	=	1500.0	nM	5.82	Inhibition of GST-tagged human CDK4/cyclinD1 expressed in sf9 cells using GST-pR...	24417566
Cyclin-dependent kinase 4	IC50	=	1500.0	nM	5.82	Inhibition of CDK4	16584130
A3-KAW	IC50	=	1913.84	nM	5.72	SANGER: Inhibition of human A3-KAW cell growth in a cell viability assay.	-
GI-1	IC50	=	2945.3	nM	5.53	SANGER: Inhibition of human GI-1 cell growth in a cell viability assay.	-
MRK-nu-1	IC50	=	3085.49	nM	5.51	SANGER: Inhibition of human MRK-nu-1 cell growth in a cell viability assay.	-
RL95-2	IC50	=	3195.22	nM	5.5	SANGER: Inhibition of human RL95-2 cell growth in a cell viability assay.	-
NOS-1	IC50	=	3256.94	nM	5.49	SANGER: Inhibition of human NOS-1 cell growth in a cell viability assay.	-
SH-4	IC50	=	3312.35	nM	5.48	SANGER: Inhibition of human SH-4 cell growth in a cell viability assay.	-
DOHH-2	IC50	=	3462.11	nM	5.46	SANGER: Inhibition of human DOHH-2 cell growth in a cell viability assay.	-
RPMI 8402	IC50	=	3480.81	nM	5.46	SANGER: Inhibition of human RPMI-8402 cell growth in a cell viability assay.	-
RS4-11	IC50	=	3740.11	nM	5.43	SANGER: Inhibition of human RS4-11 cell growth in a cell viability assay.	-
697	IC50	=	4165.34	nM	5.38	SANGER: Inhibition of human 697 cell growth in a cell viability assay.	-
KS-1	IC50	=	4302.43	nM	5.37	SANGER: Inhibition of human KS-1 cell growth in a cell viability assay.	-
TE-10	IC50	=	4388.36	nM	5.36	SANGER: Inhibition of human TE-10 cell growth in a cell viability assay.	-
IST-SL2	IC50	=	4555.08	nM	5.34	SANGER: Inhibition of human IST-SL2 cell growth in a cell viability assay.	-
BB30-HNC	IC50	=	4601.52	nM	5.34	SANGER: Inhibition of human BB30-HNC cell growth in a cell viability assay.	-
RKO	IC50	=	4720.04	nM	5.33	SANGER: Inhibition of human RKO cell growth in a cell viability assay.	-
NALM-6	IC50	=	4984.63	nM	5.3	SANGER: Inhibition of human NALM-6 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL1201861	EM-2	1
24417566	10.1021/jm401073p	Cyclin-dependent kinase 4/cyclin D1	1
-	10.6019/CHEMBL1201861	A498	1
-	10.6019/CHEMBL1201861	ECC4	1
-	10.6019/CHEMBL1201861	EC-GI-10	1
-	10.6019/CHEMBL1201861	EB2	1
-	10.6019/CHEMBL1201861	EB-3	1
-	10.6019/CHEMBL1201861	ES4	1
-	10.6019/CHEMBL1201861	ES3	1
-	10.6019/CHEMBL1201861	ES5	1
-	10.6019/CHEMBL1201861	ES1	1
16584130	10.1208/aapsj080125	Cyclin-dependent kinase 6	1
-	10.6019/CHEMBL1201861	EKVX	1
-	10.6019/CHEMBL1201861	EHEB	1
-	10.6019/CHEMBL1201861	DU-4475	1
-	10.6019/CHEMBL1201861	Daudi	1
-	10.6019/CHEMBL1201861	DSH1	1
16584130	10.1208/aapsj080125	Cyclin-dependent kinase 1	1
16584130	10.1208/aapsj080125	Cyclin-dependent kinase 2	1
16584130	10.1208/aapsj080125	Cyclin-dependent kinase 4	1

Data from ChEMBL 36 via Core Engine