Compound Detail

CHEMBL444949

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CC[C@](O)(CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL444949
Phase	Preclinical
Structure Type	MOL
InChI Key	YYFUPACSPMCQHM-DSVXKTMUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

536.6

MW (Da)

0.88

ALogP

HBA

HBD

159.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 8.05

EC50 1 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	8.05	7.97	9.0	2
HL-60 CHEMBL383	EC50	7.72	7.72	19.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	9.0	nM	8.05	Antiproliferative activity against human HL60 cells assessed as inhibition of [3...	11754601
HL-60	IC50	=	13.0	nM	7.89	Cytotoxicity against human HL60 cells assessed as loss of membrane integrity aft...	11754601
HL-60	EC50	=	19.0	nM	7.72	Induction of cell differentiation in human HL60 cells assessed as superoxide ani...	11754601

PubMed	DOI	Target Context	# Activities
11754601	10.1021/np010212p	HL-60	4
11754601	10.1021/np010212p	Unchecked	1
11754601	10.1021/np010212p	ADMET	1

Data from ChEMBL 36 via Core Engine