Compound Detail

CHEMBL4160672

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C=C1C(=O)O[C@@H]2C[C@@H](C)CCC(=O)[C@](C)(OC(C)=O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4160672
Phase	Preclinical
Structure Type	MOL
InChI Key	NBYCCWHAEXKHLK-YCCPVQIHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

3.06

ALogP

HBA

HBD

96.0

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.52	5.52	3000.0	2
EOL1 CHEMBL614489	IC50	5.1	5.1	8000.0	1
MOLM-13 CHEMBL3706572	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	3000.0	nM	5.52	Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay	29350920
HT-29	IC50	=	3000.0	nM	5.52	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	30830783
EOL1	IC50	=	8000.0	nM	5.1	Cytotoxicity against human EOL-1 cells after 72 hrs by MTS assay	29350920
MOLM-13	IC50	=	10000.0	nM	5.0	Cytotoxicity against human MOLM13 cells after 72 hrs by MTS assay	29350920

PubMed	DOI	Target Context	# Activities
29350920	10.1021/acs.jnatprod.7b01079	MOLM-13	15
29350920	10.1021/acs.jnatprod.7b01079	EOL1	15
29350920	10.1021/acs.jnatprod.7b01079	HT-29	1
29350920	10.1021/acs.jnatprod.7b01079	Transcription factor p65	1
30830783	10.1021/acs.jnatprod.9b00018	HT-29	1

Data from ChEMBL 36 via Core Engine