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Compound Detail

CHEMBL23416

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Cc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23416
Phase Preclinical
Structure Type MOL
InChI Key SOEDHSVWTZWFIM-UHFFFAOYSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

314.8
MW (Da)
2.76
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15ClN6
MW 314.78
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.08

Activity Summary

IC50 15 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 9.08 9.08 0.8 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.72 7.665 19.0 4
Dihydrofolate reductase
CHEMBL202
 IC50 7.57 7.57 27.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 7.29 7.2525 51.0 4
Dihydrofolate reductase
CHEMBL1926
 IC50 7.26 7.185 55.4 4
Toxoplasma gondii
CHEMBL612888
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 0.84 nM 9.08 Antimycobacterial activity against Mycobacterium avium complex dihydrofolate red... 11754578
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 19.0 nM 7.72 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 19.0 nM 7.72 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 19.01 nM 7.72 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 27.0 nM 7.57 Antimycobacterial activity against human dihydrofolate reductase (hDHFR) 11754578
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32.0 nM 7.5 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 51.0 nM 7.29 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Dihydrofolate reductase IC50 = 51.0 nM 7.29 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 51.0 nM 7.29 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 55.4 nM 7.26 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc) 10395486
Dihydrofolate reductase IC50 = 55.4 nM 7.26 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 55.4 nM 7.26 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 72.0 nM 7.14 Inhibitory activity against rat liver dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 110.0 nM 6.96 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase 8632434
Toxoplasma gondii IC50 = 150.0 nM 6.82 Inhibition of Toxoplasma gondii cell growth 8632434

Literature References

PubMed DOI Target Context # Activities
11754578 10.1021/jm010360c Dihydrofolate reductase 4
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8632434 10.1021/jm950760y Dihydrofolate reductase 2
10395486 10.1021/jm990079m Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8632434 10.1021/jm950760y Bifunctional dihydrofolate reductase-thymidylate synthase 1
8632434 10.1021/jm950760y Toxoplasma gondii 1
8632434 10.1021/jm950760y Dihydrofolate reductase; P. carinii vs rat 1
8632434 10.1021/jm950760y Dihydrofolate reductase; T. gondii vs rat 1
10395486 10.1021/jm990079m Bifunctional dihydrofolate reductase-thymidylate synthase 1
10395486 10.1021/jm990079m Dihydrofolate reductase; P. carinii vs rat 1
10395486 10.1021/jm990079m Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine