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Compound Detail

CHEMBL85087

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COc1cc2c(=O)c3c(NCCN(C)C)ccc4c(=O)n(CCN(C)C)c(=O)n(c2cc1OC)c43
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85087
Phase Preclinical
Structure Type MOL
InChI Key QXFBDHLFUXVAGZ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
1.12
ALogP
10
HBA
1
HBD
97.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N5O5
MW 481.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.67

Activity Summary

IC50 9 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.85 6.675 140.0 2
CH1
CHEMBL614455
 IC50 6.47 6.465 340.0 2
LoVo
CHEMBL614721
 IC50 6.44 5.845 360.0 2
HT-29
CHEMBL384
 IC50 6.43 6.43 370.0 2
SK-OV-3
CHEMBL614925
 IC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 140.0 nM 6.85 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cell line 10411474
A2780 IC50 = 320.0 nM 6.5 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cisplatin... 10411474
CH1 IC50 = 340.0 nM 6.47 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cell line 10411474
CH1 IC50 = 350.0 nM 6.46 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cisplatin r... 10411474
LoVo IC50 = 360.0 nM 6.44 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo cell li... 10411474
HT-29 IC50 = 370.0 nM 6.43 In vitro cytotoxicity was tested against human colon adenocarcinoma HT-29 cell l... 10411474
HT-29 IC50 = 370.0 nM 6.43 Cytotoxicity is determined as the concentration required to inhibit the growth o... 15456268
SK-OV-3 IC50 = 560.0 nM 6.25 In vitro cytotoxicity was tested against human Ovarian carcinoma SKOV-3 cell lin... 10411474
LoVo IC50 = 5600.0 nM 5.25 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
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