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Compound Detail

CHEMBL82722

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COc1ccc2c(c1)c(=O)c1c(NCCNCCO)ccc3c(=O)n(CCN(C)C)c(=O)n2c31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82722
Phase Preclinical
Structure Type MOL
InChI Key PMHHRBRBOOKJQO-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
0.13
ALogP
10
HBA
3
HBD
117.3
PSA (Ų)
0.17
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N5O5
MW 467.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.66

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 7.82 6.415 15.0 2
A2780
CHEMBL614004
 IC50 7.34 7.325 46.0 2
CH1
CHEMBL614455
 IC50 7.24 7.18 58.0 2
SK-OV-3
CHEMBL614925
 IC50 6.85 6.85 140.0 1
HT-29
CHEMBL384
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 15.0 nM 7.82 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo cell li... 10411474
A2780 IC50 = 46.0 nM 7.34 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cell line 10411474
A2780 IC50 = 49.0 nM 7.31 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cisplatin... 10411474
CH1 IC50 = 58.0 nM 7.24 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cell line 10411474
CH1 IC50 = 76.0 nM 7.12 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cisplatin r... 10411474
SK-OV-3 IC50 = 140.0 nM 6.85 In vitro cytotoxicity was tested against human Ovarian carcinoma SKOV-3 cell lin... 10411474
HT-29 IC50 = 420.0 nM 6.38 In vitro cytotoxicity was tested against human colon adenocarcinoma HT-29 cell l... 10411474
LoVo IC50 = 9700.0 nM 5.01 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