Compound Detail

CHEMBL1915445

Enter ChEMBL ID:

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

Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1915445
Phase	Preclinical
Structure Type	MOL
InChI Key	RRCCIDQPUXDUMY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

388.8

MW (Da)

4.67

ALogP

HBA

HBD

99.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H13ClN6O
MW	388.82
Aromatic Rings	5
Heavy Atoms	28
NP-Likeness	-1.00

Activity Summary

EC50 6 meas. best 7.05

IC50 6 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	9.0	8.85	1.0	2
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	8.7	8.5	2.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.41	7.41	39.0	1
Bcl2-associated agonist of cell death CHEMBL3817	EC50	7.05	7.05	90.0	1
PC-3 CHEMBL390	EC50	6.82	6.82	150.0	1
K562 CHEMBL385	EC50	6.62	6.62	240.0	1
MIA PaCa-2 CHEMBL614725	EC50	6.24	6.24	580.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	IC50	6.06	6.06	875.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	EC50	5.82	5.82	1500.0	1
MDA-MB-231 CHEMBL400	EC50	5.62	5.62	2380.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-2	IC50	=	1.0	nM	9.0	Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP]	21982499
Serine/threonine-protein kinase pim-2	IC50	=	2.0	nM	8.7	Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometr...	21982499
Serine/threonine-protein kinase pim-1	IC50	=	2.0	nM	8.7	Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presen...	21982499
Serine/threonine-protein kinase pim-1	IC50	=	5.0	nM	8.3	Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometr...	21982499
Receptor-type tyrosine-protein kinase FLT3	IC50	=	39.0	nM	7.41	Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the p...	21982499
Bcl2-associated agonist of cell death	EC50	=	90.0	nM	7.05	Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as p...	21982499
PC-3	EC50	=	150.0	nM	6.82	Antiproliferative activity against human PC3 cells assessed as cell viability af...	21982499
K562	EC50	=	240.0	nM	6.62	Antiproliferative activity against human K562 cells assessed as cell viability a...	21982499
MIA PaCa-2	EC50	=	580.0	nM	6.24	Antiproliferative activity against human MIAPaCa2 cells assessed as cell viabili...	21982499
Serine/threonine-protein kinase pim-3	IC50	=	875.0	nM	6.06	Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the pr...	21982499
Receptor-type tyrosine-protein kinase FLT3	EC50	=	1500.0	nM	5.82	Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as ...	21982499
MDA-MB-231	EC50	=	2380.0	nM	5.62	Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi...	21982499

Literature References

PubMed	DOI	Target Context	# Activities
21982499	10.1016/j.bmcl.2011.09.059	Serine/threonine-protein kinase pim-1	2
21982499	10.1016/j.bmcl.2011.09.059	Serine/threonine-protein kinase pim-2	2
21982499	10.1016/j.bmcl.2011.09.059	Receptor-type tyrosine-protein kinase FLT3	2
21982499	10.1016/j.bmcl.2011.09.059	Serine/threonine-protein kinase pim-3	1
21982499	10.1016/j.bmcl.2011.09.059	Unchecked	1
21982499	10.1016/j.bmcl.2011.09.059	Bcl2-associated agonist of cell death	1
21982499	10.1016/j.bmcl.2011.09.059	MV4-11	1
21982499	10.1016/j.bmcl.2011.09.059	K562	1
21982499	10.1016/j.bmcl.2011.09.059	PC-3	1
21982499	10.1016/j.bmcl.2011.09.059	MDA-MB-231	1
21982499	10.1016/j.bmcl.2011.09.059	MIA PaCa-2	1

Data from ChEMBL 36 via Core Engine