Compound Detail

CHEMBL529447

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CC[C@@H]1NC(=O)c2[nH]c3ccccc3c2-c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL529447
Phase	Preclinical
Structure Type	MOL
InChI Key	XQYCTXUNQHOJSX-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.3

MW (Da)

4.03

ALogP

HBA

HBD

44.9

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	7.52	7.52	30.0	1
L1210 CHEMBL386	IC50	7.47	7.47	34.0	1
KB CHEMBL398	IC50	7.46	7.445	35.0	2
MCF7 CHEMBL387	IC50	7.4	7.4	40.0	1
HT-29 CHEMBL384	IC50	7.38	7.38	42.0	1
HCT-116 CHEMBL394	IC50	7.38	7.38	42.0	1
A549 CHEMBL392	IC50	7.3	7.3	50.0	1
B16-F10 CHEMBL612656	IC50	7.17	7.17	68.0	1
K562 CHEMBL385	IC50	7.16	7.16	70.0	1
MDA-MB-435 CHEMBL614697	IC50	7.16	7.16	70.0	1
Unchecked CHEMBL612545	IC50	5.75	5.735	1800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	30.0	nM	7.52	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs	18503262
L1210	IC50	=	34.0	nM	7.47	Antiproliferative activity against mouse L1210 cells after 72 hrs	18503262
KB	IC50	=	35.0	nM	7.46	Antiproliferative activity against human KB cells after 72 hrs by fluorescence m...	24900350
KB	IC50	=	37.0	nM	7.43	Cytotoxicity against human KB cells after 72 hrs	18503262
MCF7	IC50	=	40.0	nM	7.4	Antiproliferative activity against human MCF7 cells after 72 hrs	18503262
HT-29	IC50	=	42.0	nM	7.38	Antiproliferative activity against human HT29 cells after 72 hrs	18503262
HCT-116	IC50	=	42.0	nM	7.38	Antiproliferative activity against human HCT116 cells after 72 hrs	18503262
A549	IC50	=	50.0	nM	7.3	Antiproliferative activity against human A549 cells after 72 hrs	18503262
B16-F10	IC50	=	68.0	nM	7.17	Antiproliferative activity against mouse B16F10 cells after 72 hrs	18503262
MDA-MB-435	IC50	=	70.0	nM	7.16	Antiproliferative activity against human MDA-MB-435 cells after 72 hrs	18503262
K562	IC50	=	70.0	nM	7.16	Antiproliferative activity against human K562 cells after 72 hrs	18503262
Unchecked	IC50	=	1800.0	nM	5.75	Inhibition of tubulin polymerization	24900350
Unchecked	IC50	=	1900.0	nM	5.72	Inhibition of sheep brain tubulin polymerization	18503262

PubMed	DOI	Target Context	# Activities
18503262	10.1021/jm701466p	K562	30
18503262	10.1021/jm701466p	MDA-MB-231	7
24900350	10.1021/ml200024y	NON-PROTEIN TARGET	4
18503262	10.1021/jm701466p	MCF7	3
18503262	10.1021/jm701466p	HCT-116	3
24900350	10.1021/ml200024y	KB	3
24900350	10.1021/ml200024y	HL-60	2
24900350	10.1021/ml200024y	MCF7	2
24900350	10.1021/ml200024y	HCT-15	2
24900350	10.1021/ml200024y	HCT-116	2
18503262	10.1021/jm701466p	HT-29	1
24900350	10.1021/ml200024y	Unchecked	1
18503262	10.1021/jm701466p	NON-PROTEIN TARGET	1
18503262	10.1021/jm701466p	KB	1
18503262	10.1021/jm701466p	L1210	1
18503262	10.1021/jm701466p	MDA-MB-435	1
18503262	10.1021/jm701466p	A549	1
18503262	10.1021/jm701466p	B16-F10	1
18503262	10.1021/jm701466p	Unchecked	1

Data from ChEMBL 36 via Core Engine