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Compound Detail

CHEMBL544311

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Br.Br.CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccc(O)cc4c(=O)c1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544311
Phase Preclinical
Structure Type MOL
InChI Key XMHSUGMANMQOGD-UHFFFAOYSA-N
Parent Compound CHEMBL186436
Active Moiety CHEMBL186436
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
0.81
ALogP
9
HBA
2
HBD
99.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29Br2N5O4
MW 599.32
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.61

Activity Summary

IC50 8 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 8.77 7.385 1.7 2
A2780
CHEMBL614004
 IC50 8.39 8.325 4.1 2
CH1
CHEMBL614455
 IC50 8.12 7.97 7.6 2
HT-29
CHEMBL384
 IC50 7.66 7.66 22.0 1
SK-OV-3
CHEMBL614925
 IC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 1.7 nM 8.77 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo cell li... 10411474
A2780 IC50 = 4.1 nM 8.39 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cell line 10411474
A2780 IC50 = 5.5 nM 8.26 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cisplatin... 10411474
CH1 IC50 = 7.6 nM 8.12 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cell line 10411474
CH1 IC50 = 15.0 nM 7.82 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cisplatin r... 10411474
HT-29 IC50 = 22.0 nM 7.66 In vitro cytotoxicity was tested against human colon adenocarcinoma HT-29 cell l... 10411474
SK-OV-3 IC50 = 42.0 nM 7.38 In vitro cytotoxicity was tested against human Ovarian carcinoma SKOV-3 cell lin... 10411474
LoVo IC50 = 1000.0 nM 6.0 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo/Dx resi... 10411474

Literature References

PubMed DOI Target Context # Activities
10411474 10.1021/jm9805586 LoVo 3
10411474 10.1021/jm9805586 A2780 3
10411474 10.1021/jm9805586 CH1 3
10411474 10.1021/jm9805586 Nucleic Acid 2
10411474 10.1021/jm9805586 HT-29 1
10411474 10.1021/jm9805586 Calf thymus DNA 1
10411474 10.1021/jm9805586 No relevant target 1
10411474 10.1021/jm9805586 SK-OV-3 1

Data from ChEMBL 36 via Core Engine