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Compound Detail

CHEMBL85471

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

Basic Information

ChEMBL ID CHEMBL85471
Phase Preclinical
Structure Type MOL
InChI Key BUBDQXPKYYLUQB-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
1.11
ALogP
9
HBA
1
HBD
88.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N5O4
MW 451.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.83

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 7.96 7.17 11.0 2
A2780
CHEMBL614004
 IC50 7.64 7.575 23.0 2
CH1
CHEMBL614455
 IC50 7.25 6.79 56.0 2
HT-29
CHEMBL384
 IC50 7.17 7.17 67.0 2
SK-OV-3
CHEMBL614925
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 11.0 nM 7.96 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo cell li... 10411474
A2780 IC50 = 23.0 nM 7.64 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cell line 10411474
A2780 IC50 = 31.0 nM 7.51 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cisplatin... 10411474
CH1 IC50 = 56.0 nM 7.25 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cell line 10411474
HT-29 IC50 = 67.0 nM 7.17 In vitro cytotoxicity was tested against human colon adenocarcinoma HT-29 cell l... 10411474
HT-29 IC50 = 67.0 nM 7.17 Cytotoxicity is determined as the concentration required to inhibit the growth o... 15456268
SK-OV-3 IC50 = 160.0 nM 6.8 In vitro cytotoxicity was tested against human Ovarian carcinoma SKOV-3 cell lin... 10411474
LoVo IC50 = 420.0 nM 6.38 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo/Dx resi... 10411474
CH1 IC50 = 470.0 nM 6.33 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cisplatin r... 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
15456268 10.1021/jm049706k Nucleic Acid 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
15456268 10.1021/jm049706k Calf thymus DNA 1
15456268 10.1021/jm049706k HT-29 1

Data from ChEMBL 36 via Core Engine