Compound Detail

CHEMBL5173034

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CCCCCCCCCCCCCCc1cccc(O[C@H]2C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5173034
Phase	Preclinical
Structure Type	MOL
InChI Key	JZWCWDDXKPWUHZ-JPFOOPNASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

781.1

MW (Da)

9.37

ALogP

HBA

HBD

99.8

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 5 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
FaDu CHEMBL612250	EC50	5.82	5.82	1500.0	1
Hep 3B2 CHEMBL4296437	EC50	5.66	5.66	2200.0	1
BT-474 CHEMBL614529	EC50	5.16	5.16	7000.0	1
NALM-6 CHEMBL614187	EC50	4.96	4.96	11100.0	1
HCC1954 CHEMBL1075459	EC50	4.7	4.7	19800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
FaDu	EC50	=	1500.0	nM	5.82	Antitumor activity against human FaDu cells assessed as cell growth inhibition	35604326
Hep 3B2	EC50	=	2200.0	nM	5.66	Antitumor activity against human Hep3B cells assessed as cell growth inhibition	35604326
BT-474	EC50	=	7000.0	nM	5.16	Antitumor activity against human BT-474 cells assessed as cell growth inhibition	35604326
NALM-6	EC50	=	11100.0	nM	4.96	Antitumor activity against human NALM-6 cells assessed as cell growth inhibition	35604326
HCC1954	EC50	=	19800.0	nM	4.7	Antitumor activity against human HCC1954 cells assessed as cell growth inhibitio...	35604326

PubMed	DOI	Target Context	# Activities
35604326	10.1021/acs.jmedchem.2c00123	Unchecked	2
35604326	10.1021/acs.jmedchem.2c00123	BT-474	1
35604326	10.1021/acs.jmedchem.2c00123	HCC1954	1
35604326	10.1021/acs.jmedchem.2c00123	Hep 3B2	1
35604326	10.1021/acs.jmedchem.2c00123	NALM-6	1
35604326	10.1021/acs.jmedchem.2c00123	FaDu	1

Data from ChEMBL 36 via Core Engine