Compound Detail

CHEMBL1625188

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COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1625188
Phase	Preclinical
Structure Type	MOL
InChI Key	XNPRQBVQOJZMMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

442.9

MW (Da)

4.67

ALogP

HBA

HBD

61.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H27ClN2O4
MW	442.94
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-0.71

Activity Summary

EC50 14 meas. best 9.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK1 CHEMBL3024	EC50	9.7	9.7	0.2	1
Detroit 562 CHEMBL1075432	EC50	5.3	5.3	5000.0	1
HT-29 CHEMBL384	EC50	5.3	5.3	5000.0	1
PC-3 CHEMBL390	EC50	5.3	5.3	5000.0	1
A549 CHEMBL392	EC50	5.3	5.3	5000.0	1
LN-229 CHEMBL4296459	EC50	5.3	5.3	5000.0	1
HCT-15 CHEMBL612263	EC50	5.3	5.3	5000.0	1
SK-OV-3 CHEMBL614925	EC50	5.3	5.3	5000.0	1
SKW 6.4 CHEMBL614928	EC50	5.3	5.3	5000.0	1
U2OS CHEMBL615023	EC50	5.3	5.3	5000.0	1
MCF7 CHEMBL387	EC50	4.92	4.92	12000.0	1
HeLa CHEMBL399	EC50	4.75	4.75	18000.0	2
A-431 CHEMBL614069	EC50	4.48	4.48	33000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK1	EC50	=	0.2	nM	9.7	Inhibition of PLK1 in thymidine synchronized human HeLa cells using casein as su...	35878418
SK-OV-3	EC50	=	5000.0	nM	5.3	Antiproliferative activity against human SK-OV-3 cells assessed as reduction in ...	35878418
HCT-15	EC50	=	5000.0	nM	5.3	Antiproliferative activity against human HCT-15 cells assessed as reduction in c...	35878418
U2OS	EC50	=	5000.0	nM	5.3	Antiproliferative activity against human U2OS cells assessed as reduction in cel...	35878418
A549	EC50	=	5000.0	nM	5.3	Antiproliferative activity against human A549 cells assessed as reduction in cel...	35878418
HT-29	EC50	=	5000.0	nM	5.3	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	35878418
PC-3	EC50	=	5000.0	nM	5.3	Antiproliferative activity against human PC-3 cells assessed as reduction in cel...	35878418
LN-229	EC50	=	5000.0	nM	5.3	Antiproliferative activity against human LN-229 cells assessed as reduction in c...	35878418
SKW 6.4	EC50	=	5000.0	nM	5.3	Antiproliferative activity against human SKW 6.4 cells assessed as reduction in ...	35878418
Detroit 562	EC50	=	5000.0	nM	5.3	Antiproliferative activity against human Detroit 562 cells assessed as reduction...	35878418
MCF7	EC50	=	12000.0	nM	4.92	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	35878418
HeLa	EC50	=	18000.0	nM	4.75	Antiproliferative activity against human HeLa cells assessed as growth inhibitio...	25304894
HeLa	EC50	=	18000.0	nM	4.75	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	35878418
A-431	EC50	=	33000.0	nM	4.48	Antiproliferative activity against human A-431 cells assessed as reduction in ce...	35878418

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
25304894	10.1016/j.bmcl.2014.09.015	HeLa	1
35878418	10.1021/acs.jmedchem.2c00614	Serine/threonine-protein kinase PLK1	1
35878418	10.1021/acs.jmedchem.2c00614	HeLa	1
35878418	10.1021/acs.jmedchem.2c00614	MCF7	1
35878418	10.1021/acs.jmedchem.2c00614	A-431	1
35878418	10.1021/acs.jmedchem.2c00614	SK-OV-3	1
35878418	10.1021/acs.jmedchem.2c00614	HCT-15	1
35878418	10.1021/acs.jmedchem.2c00614	U2OS	1
35878418	10.1021/acs.jmedchem.2c00614	A549	1
35878418	10.1021/acs.jmedchem.2c00614	HT-29	1
35878418	10.1021/acs.jmedchem.2c00614	PC-3	1
35878418	10.1021/acs.jmedchem.2c00614	LN-229	1
35878418	10.1021/acs.jmedchem.2c00614	SKW 6.4	1
35878418	10.1021/acs.jmedchem.2c00614	Detroit 562	1

Data from ChEMBL 36 via Core Engine