Compound Detail

CHEMBL515416

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Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL515416
Phase	Preclinical
Structure Type	MOL
InChI Key	PELFTNQHGSITLB-UHFFFAOYSA-N

256

Targets

365

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

358.8

MW (Da)

2.79

ALogP

HBA

HBD

94.0

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H19ClN4O2
MW	358.83
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.63

Activity Summary

IC50 365 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	IC50	7.82	7.82	15.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	7.0	7.0	100.0	1
697 CHEMBL2366253	IC50	6.53	6.53	292.8	1
LB2241-RCC CHEMBL2366330	IC50	6.16	6.16	698.5	1
NB13 CHEMBL2366225	IC50	6.01	6.01	978.3	1
KS-1 CHEMBL2366228	IC50	5.98	5.98	1046.5	1
NB17 CHEMBL2366064	IC50	5.95	5.95	1120.9	1
PF-382 CHEMBL2366235	IC50	5.91	5.91	1218.1	1
SW982 CHEMBL2366238	IC50	5.88	5.88	1310.8	1
SK-LMS-1 CHEMBL2366096	IC50	5.85	5.85	1398.6	1
CTB-1 CHEMBL2366344	IC50	5.79	5.79	1620.2	1
TE-15 CHEMBL2366086	IC50	5.74	5.74	1818.1	1
BB30-HNC CHEMBL2366271	IC50	5.74	5.74	1821.3	1
TE-8 CHEMBL2366182	IC50	5.71	5.71	1966.5	1
TK-10 CHEMBL614056	IC50	5.71	5.71	1950.9	1
HCC1599 CHEMBL2366063	IC50	5.66	5.66	2172.1	1
A388 CHEMBL2366355	IC50	5.66	5.66	2190.3	1
RPMI-6666 CHEMBL2366187	IC50	5.63	5.63	2329.1	1
EVSA-T CHEMBL614295	IC50	5.62	5.62	2396.3	1
GI-ME-N CHEMBL2366074	IC50	5.6	5.6	2518.2	1
KP-N-RT-BM-1 CHEMBL2366107	IC50	5.6	5.6	2514.0	1
HD-MY-Z CHEMBL2366322	IC50	5.6	5.6	2500.6	1
MRK-nu-1 CHEMBL2366325	IC50	5.6	5.6	2521.6	1
DOHH-2 CHEMBL2366181	IC50	5.57	5.57	2700.7	1
GI-1 CHEMBL2366272	IC50	5.57	5.57	2702.9	1
LC-2-ad CHEMBL2366260	IC50	5.56	5.56	2742.0	1
C2BBe1 CHEMBL2366283	IC50	5.56	5.56	2735.7	1
PSN1 CHEMBL614241	IC50	5.56	5.56	2773.6	1
MZ1-PC CHEMBL2366204	IC50	5.54	5.54	2917.3	1
CCRF-CEM CHEMBL382	IC50	5.53	5.53	2929.2	1
NCI-H128 CHEMBL614771	IC50	5.51	5.51	3095.3	1
IA-LM CHEMBL2366366	IC50	5.49	5.49	3213.7	1
HT-144 CHEMBL2366291	IC50	5.48	5.48	3277.9	1
SW 962 CHEMBL613530	IC50	5.44	5.44	3661.0	1
KY821 CHEMBL2366190	IC50	5.43	5.43	3679.6	1
A101D CHEMBL2366306	IC50	5.42	5.42	3826.8	1
Transitional endoplasmic reticulum ATPase CHEMBL1075145	IC50	5.41	5.325	3900.0	2
MONO-MAC-6 CHEMBL2366062	IC50	5.41	5.41	3926.1	1
MHH-PREB-1 CHEMBL2366127	IC50	5.41	5.41	3935.4	1
Unchecked CHEMBL612545	IC50	5.4	5.4	4000.0	1
SCC-3 CHEMBL2366081	IC50	5.37	5.37	4258.2	1
ACN CHEMBL2366195	IC50	5.36	5.36	4366.6	1
OVCAR-4 CHEMBL614051	IC50	5.36	5.36	4325.2	1
Raji CHEMBL614628	IC50	5.36	5.36	4361.1	1
LU-134-A CHEMBL2366236	IC50	5.35	5.35	4472.3	1
CHP-126 CHEMBL2366137	IC50	5.32	5.32	4775.6	1
CESS CHEMBL2366361	IC50	5.32	5.32	4837.9	1
MV4-11 CHEMBL613835	IC50	5.28	5.28	5222.2	1
NB1 CHEMBL2366284	IC50	5.25	5.25	5575.2	1
A3-KAW CHEMBL2366273	IC50	5.24	5.24	5755.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ribosomal protein S6 kinase alpha-3	IC50	=	15.0	nM	7.82	Inhibition of wild type RSK2 (unknown origin)	36898330
Tyrosine-protein kinase Fyn	IC50	=	100.0	nM	7.0	Inhibition of FYN Val285Cys mutant expressed in Escherichia coli	15919995
697	IC50	=	292.8	nM	6.53	SANGER: Inhibition of human 697 cell growth in a cell viability assay.	-
LB2241-RCC	IC50	=	698.52	nM	6.16	SANGER: Inhibition of human LB2241-RCC cell growth in a cell viability assay.	-
NB13	IC50	=	978.32	nM	6.01	SANGER: Inhibition of human NB13 cell growth in a cell viability assay.	-
KS-1	IC50	=	1046.54	nM	5.98	SANGER: Inhibition of human KS-1 cell growth in a cell viability assay.	-
NB17	IC50	=	1120.86	nM	5.95	SANGER: Inhibition of human NB17 cell growth in a cell viability assay.	-
PF-382	IC50	=	1218.1	nM	5.91	SANGER: Inhibition of human PF-382 cell growth in a cell viability assay.	-
SW982	IC50	=	1310.8	nM	5.88	SANGER: Inhibition of human SW982 cell growth in a cell viability assay.	-
SK-LMS-1	IC50	=	1398.57	nM	5.85	SANGER: Inhibition of human SK-LMS-1 cell growth in a cell viability assay.	-
CTB-1	IC50	=	1620.19	nM	5.79	SANGER: Inhibition of human CTB-1 cell growth in a cell viability assay.	-
BB30-HNC	IC50	=	1821.32	nM	5.74	SANGER: Inhibition of human BB30-HNC cell growth in a cell viability assay.	-
TE-15	IC50	=	1818.09	nM	5.74	SANGER: Inhibition of human TE-15 cell growth in a cell viability assay.	-
TE-8	IC50	=	1966.49	nM	5.71	SANGER: Inhibition of human TE-8 cell growth in a cell viability assay.	-
TK-10	IC50	=	1950.9	nM	5.71	SANGER: Inhibition of human TK10 cell growth in a cell viability assay.	-
A388	IC50	=	2190.27	nM	5.66	SANGER: Inhibition of human A388 cell growth in a cell viability assay.	-
HCC1599	IC50	=	2172.11	nM	5.66	SANGER: Inhibition of human HCC1599 cell growth in a cell viability assay.	-
RPMI-6666	IC50	=	2329.07	nM	5.63	SANGER: Inhibition of human RPMI-6666 cell growth in a cell viability assay.	-
EVSA-T	IC50	=	2396.31	nM	5.62	SANGER: Inhibition of human EVSA-T cell growth in a cell viability assay.	-
KP-N-RT-BM-1	IC50	=	2514.03	nM	5.6	SANGER: Inhibition of human KP-N-RT-BM-1 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
15919995	10.1126/science1108367	Unchecked	2
33476933	10.1016/j.ejmech.2020.113148	Transitional endoplasmic reticulum ATPase	2
15919995	10.1126/science1108367	Tyrosine-protein kinase Fyn	2
15919995	10.1126/science1108367	Tyrosine-protein kinase transforming protein Src	2
-	10.6019/CHEMBL1201861	ES3	1
36898330	10.1016/j.ejmech.2023.115229	Ribosomal protein S6 kinase alpha-3	1
-	10.6019/CHEMBL1201861	COLO-800	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	ES5	1
-	10.6019/CHEMBL1201861	ES1	1
-	10.6019/CHEMBL1201861	EM-2	1
-	10.6019/CHEMBL1201861	EKVX	1
-	10.6019/CHEMBL1201861	EHEB	1
-	10.6019/CHEMBL1201861	DU-4475	1
-	10.6019/CHEMBL1201861	Daudi	1

Data from ChEMBL 36 via Core Engine