Compound Detail

CHEMBL197603

Enter ChEMBL ID:

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

COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL197603
Phase	Preclinical
Structure Type	MOL
InChI Key	ZMNWFTYYYCSSTF-SOAUALDESA-N

218

Targets

368

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

621.8

MW (Da)

4.48

ALogP

HBA

HBD

136.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C34H39N9O3
MW	621.75
Aromatic Rings	5
Heavy Atoms	46
NP-Likeness	-1.29

Activity Summary

IC50 367 meas. best 10.31

EC50 1 meas. best 7.11

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CTV-1 CHEMBL2366360	IC50	10.31	10.31	0.0	1
BL-70 CHEMBL2366317	IC50	9.39	9.39	0.4	1
DOHH-2 CHEMBL2366181	IC50	7.41	7.41	39.1	1
LB996-RCC CHEMBL2366110	IC50	7.13	7.13	74.6	1
Proto-oncogene tyrosine-protein kinase LCK CHEMBL2480	EC50	7.11	7.11	78.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.1	6.965	80.0	2
LB1047-RCC CHEMBL2366136	IC50	6.84	6.84	143.4	1
LAMA-84 CHEMBL2366090	IC50	6.83	6.83	146.6	1
MEG-01 CHEMBL2366084	IC50	6.77	6.77	169.0	1
NOS-1 CHEMBL2366141	IC50	6.71	6.71	196.2	1
MLMA CHEMBL2366211	IC50	6.68	6.68	208.6	1
D-336MG CHEMBL2366113	IC50	6.67	6.67	212.2	1
TE-8 CHEMBL2366182	IC50	6.62	6.62	242.5	1
TE-15 CHEMBL2366086	IC50	6.55	6.55	279.2	1
EM-2 CHEMBL2366281	IC50	6.47	6.47	337.3	1
SNB-75 CHEMBL614451	IC50	6.47	6.47	340.0	1
ETK-1 CHEMBL2366116	IC50	6.46	6.46	349.1	1
BV-173 CHEMBL2366145	IC50	6.46	6.46	345.5	1
RL95-2 CHEMBL2366168	IC50	6.42	6.42	379.5	1
NCI-H1648 CHEMBL2366214	IC50	6.41	6.41	386.6	1
SW982 CHEMBL2366238	IC50	6.41	6.41	386.8	1
K562 CHEMBL385	IC50	6.41	6.41	391.8	1
TE-12 CHEMBL2366278	IC50	6.39	6.39	404.1	1
SW872 CHEMBL2366302	IC50	6.34	6.34	452.2	1
LC-2-ad CHEMBL2366260	IC50	6.32	6.32	483.0	1
HOP-62 CHEMBL614643	IC50	6.32	6.32	475.1	1
NMC-G1 CHEMBL2366349	IC50	6.24	6.24	572.5	1
LB831-BLC CHEMBL2366222	IC50	6.23	6.23	593.2	1
MZ1-PC CHEMBL2366204	IC50	6.22	6.22	595.1	1
TK-10 CHEMBL614056	IC50	6.22	6.22	596.4	1
GB-1 CHEMBL2366292	IC50	6.17	6.17	677.9	1
SW 954 CHEMBL614943	IC50	6.16	6.16	695.5	1
OS-RC-2 CHEMBL2366188	IC50	6.12	6.12	755.4	1
C2BBe1 CHEMBL2366283	IC50	6.12	6.12	756.8	1
LXF-289 cell line CHEMBL614107	IC50	6.12	6.12	757.2	1
TGBC24TKB CHEMBL2366093	IC50	6.09	6.09	808.0	1
IST-MEL1 CHEMBL2366094	IC50	6.08	6.08	837.9	1
MC116 CHEMBL2366256	IC50	6.07	6.07	856.5	1
BB30-HNC CHEMBL2366271	IC50	6.06	6.06	873.8	1
KURAMOCHI CHEMBL2366119	IC50	6.05	6.05	896.2	1
KGN CHEMBL2366154	IC50	6.05	6.05	886.9	1
SH-4 CHEMBL2366309	IC50	6.04	6.04	912.8	1
KS-1 CHEMBL2366228	IC50	5.99	5.99	1031.1	1
OVCAR-4 CHEMBL614051	IC50	5.99	5.99	1036.2	1
RXF 393 CHEMBL614886	IC50	5.95	5.95	1123.0	1
MFH-ino CHEMBL2366262	IC50	5.94	5.94	1155.1	1
PSN1 CHEMBL614241	IC50	5.94	5.94	1137.9	1
A704 CHEMBL614567	IC50	5.94	5.94	1147.9	1
IST-SL2 CHEMBL2366101	IC50	5.93	5.93	1161.8	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	5.93	5.93	1180.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	25.0	mL.min-1.kg-1	Mus musculus
CL	3.333	mL.min-1.kg-1	Rattus norvegicus
Cmax	622.44	nM	Mus musculus
Cmax	3343.79	nM	Rattus norvegicus
F	27.0	%	Mus musculus
F	52.0	%	Rattus norvegicus
T1/2	4.7	hr	Mus musculus
T1/2	4.1	hr	Rattus norvegicus
Tmax	1.0	hr	Mus musculus
Tmax	4.7	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CTV-1	IC50	=	0.04902	nM	10.31	SANGER: Inhibition of human CTV-1 cell growth in a cell viability assay.	-
BL-70	IC50	=	0.4077	nM	9.39	SANGER: Inhibition of human BL-70 cell growth in a cell viability assay.	-
DOHH-2	IC50	=	39.07	nM	7.41	SANGER: Inhibition of human DOHH-2 cell growth in a cell viability assay.	-
LB996-RCC	IC50	=	74.57	nM	7.13	SANGER: Inhibition of human LB996-RCC cell growth in a cell viability assay.	-
Proto-oncogene tyrosine-protein kinase LCK	EC50	=	78.0	nM	7.11	Inhibition of TCR stimulated IL2 production in mice administered orally	16216497
Tyrosine-protein kinase Lck	IC50	=	80.0	nM	7.1	Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole b...	16216497
LB1047-RCC	IC50	=	143.45	nM	6.84	SANGER: Inhibition of human LB1047-RCC cell growth in a cell viability assay.	-
LAMA-84	IC50	=	146.57	nM	6.83	SANGER: Inhibition of human LAMA-84 cell growth in a cell viability assay.	-
Tyrosine-protein kinase Lck	IC50	=	147.0	nM	6.83	Inhibitory activity against lck	16216497
MEG-01	IC50	=	168.99	nM	6.77	SANGER: Inhibition of human MEG-01 cell growth in a cell viability assay.	-
NOS-1	IC50	=	196.21	nM	6.71	SANGER: Inhibition of human NOS-1 cell growth in a cell viability assay.	-
MLMA	IC50	=	208.61	nM	6.68	SANGER: Inhibition of human MLMA cell growth in a cell viability assay.	-
D-336MG	IC50	=	212.24	nM	6.67	SANGER: Inhibition of human D-336MG cell growth in a cell viability assay.	-
TE-8	IC50	=	242.46	nM	6.62	SANGER: Inhibition of human TE-8 cell growth in a cell viability assay.	-
TE-15	IC50	=	279.17	nM	6.55	SANGER: Inhibition of human TE-15 cell growth in a cell viability assay.	-
SNB-75	IC50	=	340.0	nM	6.47	SANGER: Inhibition of human SNB75 cell growth in a cell viability assay.	-
EM-2	IC50	=	337.31	nM	6.47	SANGER: Inhibition of human EM-2 cell growth in a cell viability assay.	-
ETK-1	IC50	=	349.08	nM	6.46	SANGER: Inhibition of human ETK-1 cell growth in a cell viability assay.	-
BV-173	IC50	=	345.47	nM	6.46	SANGER: Inhibition of human BV-173 cell growth in a cell viability assay.	-
RL95-2	IC50	=	379.5	nM	6.42	SANGER: Inhibition of human RL95-2 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	Fibroblast	12
16216497	10.1016/j.bmcl.2005.09.039	Rattus norvegicus	10
-	10.6019/CHEMBL5303304	U2OS	10
-	10.6019/CHEMBL5303304	HEK-293T	8
16216497	10.1016/j.bmcl.2005.09.039	Mus musculus	6
16216497	10.1016/j.bmcl.2005.09.039	Tyrosine-protein kinase Lck	2
16216497	10.1016/j.bmcl.2005.09.039	Vascular endothelial growth factor receptor 2	1
16216497	10.1016/j.bmcl.2005.09.039	Protein kinase C (PKC)	1
16216497	10.1016/j.bmcl.2005.09.039	Tyrosine-protein kinase ITK/TSK	1
16216497	10.1016/j.bmcl.2005.09.039	Tyrosine-protein kinase JAK3	1
16216497	10.1016/j.bmcl.2005.09.039	MAP kinase p38	1
16216497	10.1016/j.bmcl.2005.09.039	Interleukin-1 receptor-associated kinase 4	1
16216497	10.1016/j.bmcl.2005.09.039	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
16216497	10.1016/j.bmcl.2005.09.039	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
-	10.6019/CHEMBL5308504	Bromodomain-containing protein 4	1
16216497	10.1016/j.bmcl.2005.09.039	Tyrosine-protein kinase Lyn	1
16216497	10.1016/j.bmcl.2005.09.039	Tyrosine-protein kinase HCK	1
16216497	10.1016/j.bmcl.2005.09.039	Tyrosine-protein kinase Fgr	1
16216497	10.1016/j.bmcl.2005.09.039	Proto-oncogene tyrosine-protein kinase Src	1
16216497	10.1016/j.bmcl.2005.09.039	Tyrosine-protein kinase Fyn	1

Data from ChEMBL 36 via Core Engine