Compound Detail

CHEMBL5398385

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C/C=C1\CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3c(O)ccc4c5c([nH]c34)[C@]3(C(=O)OC)C[C@@H]4C[C@H](CC)[C@@H]3N(CC5)C4)C[C@H]1[C@]2(CO)C(=O)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5398385
Phase	Preclinical
Structure Type	MOL
InChI Key	AKMMTZWJQROODJ-MTAFXTFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

720.9

MW (Da)

5.55

ALogP

HBA

HBD

131.1

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

Natural Product First in Class Prodrug

IC50 5 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.77	6.77	170.0	1
MCF7 CHEMBL387	IC50	6.77	6.77	170.0	1
A549 CHEMBL392	IC50	6.77	6.77	170.0	1
SW480 CHEMBL612544	IC50	6.77	6.77	170.0	1
SMMC-7721 CHEMBL613831	IC50	6.77	6.77	170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	170.0	nM	6.77	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	36170798
HL-60	IC50	=	170.0	nM	6.77	Antiproliferative activity against human HL-60 cells assessed as inhibition of c...	36170798
SMMC-7721	IC50	=	170.0	nM	6.77	Antiproliferative activity against human SMMC-7721 cells assessed as inhibition ...	36170798
MCF7	IC50	=	170.0	nM	6.77	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36170798
SW480	IC50	=	170.0	nM	6.77	Antiproliferative activity against human SW480 cells assessed as inhibition of c...	36170798

PubMed	DOI	Target Context	# Activities
36170798	10.1016/j.ejmech.2022.114748	A549	1
36170798	10.1016/j.ejmech.2022.114748	HL-60	1
36170798	10.1016/j.ejmech.2022.114748	SMMC-7721	1
36170798	10.1016/j.ejmech.2022.114748	MCF7	1
36170798	10.1016/j.ejmech.2022.114748	SW480	1

Data from ChEMBL 36 via Core Engine