Compound Detail

CHEMBL487011

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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCO)[C@H](C(C)(C)CO)CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL487011
Phase	Preclinical
Structure Type	MOL
InChI Key	YMRPJDUMGIOKQI-DRUCTHHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.7

MW (Da)

6.22

ALogP

HBA

HBD

60.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	5.05	5.005	9000.0	2
HT-29 CHEMBL384	IC50	4.96	4.96	11000.0	1
CCRF-CEM CHEMBL382	IC50	4.7	4.7	20000.0	1
PC-3 CHEMBL390	IC50	4.31	4.31	49000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	9000.0	nM	5.05	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	15270560
K562	IC50	=	11000.0	nM	4.96	Cytotoxicity against paclitaxel-resistant human K562 cells after 72 hrs by MTT a...	15270560
HT-29	IC50	=	11000.0	nM	4.96	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	15270560
CCRF-CEM	IC50	=	20000.0	nM	4.7	Cytotoxicity against human CEM cells after 72 hrs by MTT assay	15270560
PC-3	IC50	=	49000.0	nM	4.31	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	15270560

PubMed	DOI	Target Context	# Activities
15270560	10.1021/np049938m	K562	2
15270560	10.1021/np049938m	HT-29	1
15270560	10.1021/np049938m	CCRF-CEM	1
15270560	10.1021/np049938m	PC-3	1

Data from ChEMBL 36 via Core Engine