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Compound Detail

CHEMBL169896

OSI-7904
🧪 Phase II
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🧪 Phase II
Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169896
Name OSI-7904
Phase Phase II
Structure Type MOL
InChI Key BRVFNEZMTRVUGW-QFIPXVFZSA-N

Known Names

BW-1843 BW1843 Gs-7904 GS7904 Gw-1843 Osi 7904 Osi 7904l Osi-7904 Osi-7904l TCMDC-131928
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
16
Publications
10
Known Names
3
Indications
1
Mechanisms

Molecular Properties

500.5
MW (Da)
3.27
ALogP
6
HBA
4
HBD
152.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C27H24N4O6
MW 500.51
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.50

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Thymidylate synthase inhibitor INHIBITOR Thymidylate synthase ✓ ✓

Indications

Head and Neck Neoplasms Colorectal Neoplasms Neoplasms

Activity Summary

IC50 5 meas. best 7.64
Ki 3 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 Ki 10.05 10.05 0.1 2
MOLT-4
CHEMBL614177
 Ki 9.52 9.52 0.3 1
Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)
CHEMBL1795153
 IC50 7.64 7.64 23.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.57 6.86 27.0 2
Thymidylate synthase
CHEMBL1952
 IC50 7.5 7.5 32.0 1
Dihydrofolate reductase
CHEMBL1809
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 0.09 nM 10.05 The compound was tested for inhibitory activity against thymidylate synthase (pu... 8145235
Thymidylate synthase Ki = 0.09 nM 10.05 Inhibition of TS by spectrophotometry 21550809
MOLT-4 Ki = 0.3 nM 9.52 Inhibition of MTX uptake in MOLT-4 human T-cell leukemia cells 8145235
Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) IC50 = 23.0 nM 7.64 Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to d... 21550809
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 27.0 nM 7.57 Inhibition of Toxoplasma gondii TS assessed as oxidation of tetrahydrofolate to ... 21550809
Thymidylate synthase IC50 = 32.0 nM 7.5 Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolat... 21550809
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 710.0 nM 6.15 Inhibition of Toxoplasma gondii DHFR by spectrophotometry 21550809
Dihydrofolate reductase IC50 = 20000.0 nM 4.7 Inhibition of Escherichia coli DHFR by spectrophotometry 21550809

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
8145235 10.1021/jm00032a019 Folylpolyglutamate synthase, mitochondrial 2
21550809 10.1016/j.bmc.2011.03.067 Thymidylate synthase 2
21550809 10.1016/j.bmc.2011.03.067 Bifunctional dihydrofolate reductase-thymidylate synthase 2
21550809 10.1016/j.bmc.2011.03.067 Dihydrofolate reductase 2
8145235 10.1021/jm00032a019 Thymidylate synthase 1
8145235 10.1021/jm00032a019 SW480 1
8145235 10.1021/jm00032a019 MCF7 1
8145235 10.1021/jm00032a019 MOLT-4 1
8145235 10.1021/jm00032a019 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
20485427 10.1038/nature09107 Unchecked 1
21550809 10.1016/j.bmc.2011.03.067 Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1

Data from ChEMBL 36 via Core Engine