Compound Detail

CHEMBL125475

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CN(C)CCNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL125475
Phase	Preclinical
Structure Type	MOL
InChI Key	PYNUPZKQDKYVMH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.4

MW (Da)

1.97

ALogP

HBA

HBD

65.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.77	5.77	1700.0	1
L1210 CHEMBL386	IC50	5.77	5.77	1700.0	3
P388 CHEMBL389	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	1700.0	nM	5.77	Concentration required to inhibit growth of murine leukemia (L1210) cells in cul...	3351846
L1210	IC50	=	1700.0	nM	5.77	Cytotoxic potency required to inhibit L1210 cell growth by 50% after cell drug c...	9371240
L1210	IC50	=	1700.0	nM	5.77	Inhibition of L1210 cell growth by 50%	11831901
P388	IC50	=	1700.0	nM	5.77	Inhibition of P388 leukemia cells growth in culture	8126699
HT-29	IC50	=	1700.0	nM	5.77	Cytotoxicity against human HT-29 cells after 144 hrs	18774722

PubMed	DOI	Target Context	# Activities
18801660	10.1016/j.bmc.2008.08.074	Unchecked	3
3351846	10.1021/jm00399a003	Calf thymus DNA	2
3351846	10.1021/jm00399a003	P388	2
11831901	10.1021/jm000473g	Nucleic Acid	2
11831901	10.1021/jm000473g	Mus musculus	2
3351846	10.1021/jm00399a003	L1210	1
9371240	10.1021/jm970114u	L1210	1
11831901	10.1021/jm000473g	No relevant target	1
11831901	10.1021/jm000473g	L1210	1
8126699	10.1021/jm00031a008	Nucleic Acid	1
8126699	10.1021/jm00031a008	P388	1
8126699	10.1021/jm00031a008	Mus musculus	1
18774722	10.1016/j.bmc.2008.08.027	HT-29	1

Data from ChEMBL 36 via Core Engine