Compound Detail

CHEMBL2134202

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CCc1cncnc1N1CCN(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2134202
Phase	Preclinical
Structure Type	MOL
InChI Key	FBLPQCAQRNSVHB-UHFFFAOYSA-N

197

Targets

482

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

390.4

MW (Da)

3.26

ALogP

HBA

HBD

60.9

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H21F3N6
MW	390.41
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-2.07

Activity Summary

IC50 481 meas. best 6.8

Ki 1 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.7	7.7	20.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	IC50	6.8	6.8	160.0	1
BHT-101 CHEMBL1075398	IC50	6.09	6.09	820.2	1
UACC-893 CHEMBL1075605	IC50	5.28	5.28	5198.9	1
A-427 CHEMBL614515	IC50	5.24	5.24	5725.7	1
OCUB-M CHEMBL2366121	IC50	5.18	5.18	6661.0	1
SW684 CHEMBL2366143	IC50	5.12	5.12	7522.7	1
SK-LMS-1 CHEMBL2366096	IC50	5.04	5.04	9013.0	1
CP50-MEL-B CHEMBL2366076	IC50	5.03	5.03	9304.2	1
ABC-1 CHEMBL1075391	IC50	5.0	5.0	10103.7	1
NCI-H1651 CHEMBL1075519	IC50	5.0	5.0	10027.6	1
OE19 CHEMBL1075555	IC50	4.99	4.99	10173.3	1
DSH1 CHEMBL2366079	IC50	4.96	4.96	10887.9	1
SW13 CHEMBL1075587	IC50	4.92	4.92	11931.9	1
MDA-MB-453 CHEMBL614334	IC50	4.92	4.92	12160.3	1
647-V CHEMBL1075384	IC50	4.91	4.91	12358.2	1
NCI-H2342 CHEMBL1075537	IC50	4.91	4.91	12399.5	1
LB2241-RCC CHEMBL2366330	IC50	4.9	4.9	12577.9	1
NCI-H661 CHEMBL1075544	IC50	4.87	4.87	13644.9	1
UACC-257 CHEMBL612796	IC50	4.87	4.87	13445.3	1
FaDu CHEMBL612250	IC50	4.86	4.86	13699.2	1
A2780 CHEMBL614004	IC50	4.86	4.86	13804.1	1
NCI-H1793 CHEMBL1075526	IC50	4.84	4.84	14408.5	1
TE-8 CHEMBL2366182	IC50	4.81	4.81	15346.5	1
HGC-27 CHEMBL1075463	IC50	4.79	4.79	16164.4	1
MMAC-SF CHEMBL2366196	IC50	4.76	4.76	17372.7	1
Calu-6 CHEMBL614535	IC50	4.74	4.74	18151.3	1
HuTu80 CHEMBL614582	IC50	4.74	4.74	18395.9	1
C3A CHEMBL1075402	IC50	4.73	4.73	18791.9	1
SAS CHEMBL1075569	IC50	4.73	4.73	18645.5	1
IST-MES1 CHEMBL2366194	IC50	4.73	4.73	18650.8	1
ES3 CHEMBL2366135	IC50	4.72	4.72	18836.4	1
HSC-2 CHEMBL1075468	IC50	4.71	4.71	19654.1	1
T47D CHEMBL614361	IC50	4.7	4.7	20148.5	1
LN-405 CHEMBL1075491	IC50	4.68	4.68	20896.5	1
EW-7 CHEMBL2366112	IC50	4.68	4.68	20858.8	1
UO-31 CHEMBL614388	IC50	4.67	4.67	21480.2	1
A549 CHEMBL392	IC50	4.66	4.66	21849.1	1
RMG-I CHEMBL1075564	IC50	4.65	4.65	22266.8	1
BT-474 CHEMBL614529	IC50	4.64	4.64	22655.1	1
NB69 CHEMBL1075510	IC50	4.63	4.63	23152.0	1
NB7 CHEMBL2366345	IC50	4.62	4.62	24188.0	1
HCC1569 CHEMBL1075456	IC50	4.61	4.61	24612.5	1
MEL-JUSO CHEMBL1075501	IC50	4.61	4.61	24690.8	1
MDA-MB-175-VII CHEMBL1075497	IC50	4.6	4.6	25251.7	1
Ca9-22 CHEMBL1075404	IC50	4.59	4.59	25643.2	1
HCC1419 CHEMBL1075455	IC50	4.59	4.59	25600.2	1
KGN CHEMBL2366154	IC50	4.59	4.59	25754.8	1
LB373-MEL-D CHEMBL2366296	IC50	4.58	4.58	26193.8	1
NCI-H1755 CHEMBL1075524	IC50	4.57	4.57	26884.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ribosomal protein S6 kinase beta-1	Ki	=	20.0	nM	7.7	Inhibition of S6K1 (unknown origin)	32324396
Ribosomal protein S6 kinase beta-1	IC50	=	160.0	nM	6.8	Inhibition of S6K1 (unknown origin)	32324396
BHT-101	IC50	=	820.24	nM	6.09	SANGER: Inhibition of human BHT-101 cell growth in a cell viability assay.	-
UACC-893	IC50	=	5198.86	nM	5.28	SANGER: Inhibition of human UACC-893 cell growth in a cell viability assay.	-
A-427	IC50	=	5725.67	nM	5.24	SANGER: Inhibition of human A427 cell growth in a cell viability assay.	-
OCUB-M	IC50	=	6661.02	nM	5.18	SANGER: Inhibition of human OCUB-M cell growth in a cell viability assay.	-
SW684	IC50	=	7522.68	nM	5.12	SANGER: Inhibition of human SW684 cell growth in a cell viability assay.	-
SK-LMS-1	IC50	=	9013.02	nM	5.04	SANGER: Inhibition of human SK-LMS-1 cell growth in a cell viability assay.	-
CP50-MEL-B	IC50	=	9304.19	nM	5.03	SANGER: Inhibition of human CP50-MEL-B cell growth in a cell viability assay.	-
NCI-H1651	IC50	=	10027.56	nM	5.0	SANGER: Inhibition of human NCI-H1651 cell growth in a cell viability assay.	-
ABC-1	IC50	=	10103.74	nM	5.0	SANGER: Inhibition of human ABC-1 cell growth in a cell viability assay.	-
OE19	IC50	=	10173.34	nM	4.99	SANGER: Inhibition of human OE19 cell growth in a cell viability assay.	-
DSH1	IC50	=	10887.86	nM	4.96	SANGER: Inhibition of human DSH1 cell growth in a cell viability assay.	-
MDA-MB-453	IC50	=	12160.33	nM	4.92	SANGER: Inhibition of human MDA-MB-453 cell growth in a cell viability assay.	-
SW13	IC50	=	11931.88	nM	4.92	SANGER: Inhibition of human SW13 cell growth in a cell viability assay.	-
NCI-H2342	IC50	=	12399.45	nM	4.91	SANGER: Inhibition of human NCI-H2342 cell growth in a cell viability assay.	-
647-V	IC50	=	12358.21	nM	4.91	SANGER: Inhibition of human 647-V cell growth in a cell viability assay.	-
LB2241-RCC	IC50	=	12577.93	nM	4.9	SANGER: Inhibition of human LB2241-RCC cell growth in a cell viability assay.	-
NCI-H661	IC50	=	13644.9	nM	4.87	SANGER: Inhibition of human NCI-H661 cell growth in a cell viability assay.	-
UACC-257	IC50	=	13445.33	nM	4.87	SANGER: Inhibition of human UACC-257 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
35224498	10.1039/d1md00249j	Staphylococcus aureus	9
-	10.6019/CHEMBL5303304	U2OS	9
-	10.6019/CHEMBL5303304	HEK-293T	8
-	10.6019/CHEMBL5303304	Fibroblast	8
-	10.6019/CHEMBL5724696	U2OS	8
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
32324396	10.1021/acs.jmedchem.9b02038	Ribosomal protein S6 kinase beta-1	2
35224498	10.1039/d1md00249j	Escherichia coli	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
35224498	10.1039/d1md00249j	Bacillus subtilis	2
-	10.6019/CHEMBL1201861	Detroit 562	1
-	10.6019/CHEMBL1201861	EFM-19	1
-	10.6019/CHEMBL1201861	EC-GI-10	1
-	10.6019/CHEMBL1201861	DoTc2-4510	1
-	10.6019/CHEMBL1201861	ES1	1
-	10.6019/CHEMBL1201861	ES4	1
-	10.6019/CHEMBL1201861	EKVX	1
-	10.6019/CHEMBL1201861	EGI-1	1
-	10.6019/CHEMBL1201861	DSH1	1

Data from ChEMBL 36 via Core Engine