Compound Detail

CHEMBL121823

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O=C(NCCNCCO)c1ccc(NCCNCCO)c2c(O)c3ccccc3nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL121823
Phase	Preclinical
Structure Type	MOL
InChI Key	SQECZDZKDQCRGJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.5

MW (Da)

0.40

ALogP

HBA

HBD

138.8

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CH1 CHEMBL614455	IC50	6.78	6.78	165.0	1
L1210 CHEMBL386	IC50	5.4	5.4	4000.0	1
A2780 CHEMBL614004	IC50	5.32	5.32	4800.0	1
G-361 CHEMBL614036	IC50	4.81	4.81	15500.0	1
SK-OV-3 CHEMBL614925	IC50	4.67	4.67	21500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CH1	IC50	=	165.0	nM	6.78	Cytotoxic potency required to inhibit CH1 cell growth by 50%	9371240
L1210	IC50	=	4000.0	nM	5.4	Cytotoxic potency required to inhibit L1210 cell growth by 50% after cell drug c...	9371240
A2780	IC50	=	4800.0	nM	5.32	Cytotoxic potency required to inhibit A2780 cell growth by 50% after cell drug c...	9371240
G-361	IC50	=	15500.0	nM	4.81	Cytotoxic potency required to inhibit G-361 cell growth by 50%	9371240
SK-OV-3	IC50	=	21500.0	nM	4.67	Cytotoxic potency required to inhibit SKOV-3 cell growth 50%	9371240

PubMed	DOI	Target Context	# Activities
9371240	10.1021/jm970114u	Calf thymus DNA	3
9371240	10.1021/jm970114u	Nucleic Acid	2
9371240	10.1021/jm970114u	No relevant target	1
9371240	10.1021/jm970114u	L1210	1
9371240	10.1021/jm970114u	A2780	1
9371240	10.1021/jm970114u	CH1	1
9371240	10.1021/jm970114u	G-361	1
9371240	10.1021/jm970114u	SK-OV-3	1
9371240	10.1021/jm970114u	HT-29	1

Data from ChEMBL 36 via Core Engine