Compound Detail

CHEMBL5649156

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C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(Cc6ccc(O)cc6)nc5-c5ccccc5)cc4)CC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5649156
Phase	Preclinical
Structure Type	MOL
InChI Key	BJINZMVRKXXYRP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

652.8

MW (Da)

6.00

ALogP

HBA

HBD

136.1

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 5.74

IC50 3 meas. best 6.09

Ki 1 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.12	6.12	755.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	6.09	6.09	813.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	5.89	5.89	1277.0	1
ZR-75-1 CHEMBL614393	EC50	5.74	5.74	1808.0	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	IC50	5.3	5.3	5033.0	1
T47D CHEMBL614361	EC50	5.18	5.18	6610.0	1
AN3-CA CHEMBL1075392	EC50	4.75	4.75	17856.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAC-alpha serine/threonine-protein kinase	Ki	=	755.0	nM	6.12	Binding affinity to N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 ...	31584233
RAC-alpha serine/threonine-protein kinase	IC50	=	813.0	nM	6.09	Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446...	31584233
RAC-gamma serine/threonine-protein kinase	IC50	=	1277.0	nM	5.89	Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay	31584233
ZR-75-1	EC50	=	1808.0	nM	5.74	Antiproliferative activity against human ZR-75-1 cells assessed as reduction of ...	31584233
RAC-beta serine/threonine-protein kinase	IC50	=	5033.0	nM	5.3	Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447...	31584233
T47D	EC50	=	6610.0	nM	5.18	Antiproliferative activity against human T47D cells assessed as reduction of cel...	31584233
AN3-CA	EC50	=	17856.0	nM	4.75	Antiproliferative activity against human AN3-CA cells assessed as reduction of c...	31584233

PubMed	DOI	Target Context	# Activities
31584233	10.1002/anie.201909857	RAC-alpha serine/threonine-protein kinase	4
31584233	10.1002/anie.201909857	Unchecked	2
31584233	10.1002/anie.201909857	RAC-beta serine/threonine-protein kinase	1
31584233	10.1002/anie.201909857	RAC-gamma serine/threonine-protein kinase	1
31584233	10.1002/anie.201909857	ZR-75-1	1
31584233	10.1002/anie.201909857	T47D	1
31584233	10.1002/anie.201909857	AN3-CA	1

Data from ChEMBL 36 via Core Engine