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Compound Detail

CHEMBL74190

HOMOCAMPTOTHECIN
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CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74190
Name HOMOCAMPTOTHECIN
Phase Preclinical
Structure Type MOL
InChI Key PAEZRCINULFAGO-OAQYLSRUSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.47
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O4
MW 362.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.90

Activity Summary

IC50 8 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-24
CHEMBL614774
 IC50 8.48 8.48 3.3 2
A549
CHEMBL392
 IC50 7.58 7.58 26.0 2
HT-29
CHEMBL384
 IC50 7.52 6.3167 30.0 3
NCI-H460
CHEMBL396
 IC50 7.3 7.3 49.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-24 IC50 = 3.3 nM 8.48 Cytotoxicity against T24 tumor cell line determined by WST-1 assay 10841808
T-24 IC50 = 3.3 nM 8.48 Cytotoxicity against human chemo-resistant T24 cells by WST assay 23578545
A549 IC50 = 26.0 nM 7.58 Cytotoxicity against A549 tumor cell line determined by WST-1 assay 10841808
A549 IC50 = 26.0 nM 7.58 Cytotoxicity against human A549 cells by WST assay 23578545
HT-29 IC50 = 30.0 nM 7.52 Cytotoxicity against HT-29 tumor cell line determined by WST-1 assay 10841808
NCI-H460 IC50 = 49.6 nM 7.3 Antiproliferative activity against human H460 cells after 1 hr of drug exposure ... 18424133
HT-29 IC50 = 440.0 nM 6.36 Antiproliferative activity against human HT29 cells after 1 hr of drug exposure ... 18424133
HT-29 IC50 = 8550.0 nM 5.07 Antiproliferative activity against BCRP overexpressing mitoxantrone-resistant hu... 18424133

Literature References

PubMed DOI Target Context # Activities
18424133 10.1016/j.bmcl.2008.03.074 HT-29 3
9876111 10.1021/jm980400l DNA topoisomerase 1 1
10841808 10.1021/jm000129j DNA topoisomerase 1 1
10841808 10.1021/jm000129j HT-29 1
10841808 10.1021/jm000129j A549 1
10841808 10.1021/jm000129j T-24 1
18424133 10.1016/j.bmcl.2008.03.074 NCI-H460 1
23578545 10.1016/j.ejmech.2013.01.058 A549 1
23578545 10.1016/j.ejmech.2013.01.058 T-24 1

Data from ChEMBL 36 via Core Engine