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Compound Detail

CHEMBL23532

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COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23532
Phase Preclinical
Structure Type MOL
InChI Key LRANACXXEDNIGR-UHFFFAOYSA-N
11
Targets
38
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.14
ALogP
9
HBA
3
HBD
130.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N6O3
MW 370.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.49

Activity Summary

IC50 38 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 9.09 9.09 0.8 1
Dihydrofolate reductase
CHEMBL2363
 IC50 8.68 8.6167 2.1 9
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.57 7.7767 2.7 9
Dihydrofolate reductase
CHEMBL202
 IC50 8.33 8.33 4.7 1
Dihydrofolate reductase
CHEMBL1809
 IC50 8.13 7.6 7.4 2
Dihydrofolate reductase
CHEMBL1926
 IC50 7.89 7.2867 13.0 9
Dihydrofolate reductase
CHEMBL2902
 IC50 7.66 7.66 22.0 2
CCRF-CEM
CHEMBL382
 IC50 6.89 6.89 130.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 6.0 5.32 1000.0 2
HCT-116
CHEMBL394
 IC50 4.14 4.14 71700.0 1
MCF7S
CHEMBL614328
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 0.82 nM 9.09 Antimycobacterial activity against Mycobacterium avium complex dihydrofolate red... 11754578
Dihydrofolate reductase IC50 = 2.1 nM 8.68 Inhibitory activity against Dihydrofolate reductase from rat liver 7752201
Dihydrofolate reductase IC50 = 2.1 nM 8.68 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2.1 nM 8.68 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2.1 nM 8.68 Inhibition of rat liver dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 2.1 nM 8.68 Concentration inhibiting rat liver dihydrofolate reductase. 7629801
Dihydrofolate reductase IC50 = 2.1 nM 8.68 Inhibition of dihydrofolate reductase from rat liver. 14584957
Dihydrofolate reductase IC50 = 2.1 nM 8.68 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2.7 nM 8.57 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 3.0 nM 8.52 Inhibition of Dihydrofolate Reductase of Rat Liver. 9046338
Dihydrofolate reductase IC50 = 4.7 nM 8.33 Antimycobacterial activity against human dihydrofolate reductase (hDHFR) 11754578
Dihydrofolate reductase IC50 = 5.4 nM 8.27 Inhibitory activity against rat liver dihydrofolate reductase 8632434
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.4 nM 8.13 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii 7752201
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.4 nM 8.13 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Dihydrofolate reductase IC50 = 7.4 nM 8.13 Inhibition of dihydrofolate reductase from Toxoplasma gondii. 14584957
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.4 nM 8.13 Concentration inhibiting Toxoplasma gondii dihydrofolate reductase 7629801
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.4 nM 8.13 Inhibition of Toxoplasma gondii dihydrofolate reductase 8230134
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.4 nM 8.13 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.396 nM 8.13 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 10.0 nM 8.0 Inhibition of Dihydrofolate Reductase of Toxoplasma gondii. 9046338

Literature References

PubMed DOI Target Context # Activities
11754578 10.1021/jm010360c Dihydrofolate reductase 4
15743188 10.1021/jm040153n Dihydrofolate reductase 4
7752201 10.1021/jm00010a022 Dihydrofolate reductase 3
8230134 10.1021/jm00074a026 Dihydrofolate reductase 3
14584957 10.1021/jm030312n Dihydrofolate reductase 3
7752201 10.1021/jm00010a022 Bifunctional dihydrofolate reductase-thymidylate synthase 2
8230134 10.1021/jm00074a026 Pneumocystis carinii 2
7629801 10.1021/jm00014a014 Dihydrofolate reductase 2
14584957 10.1021/jm030312n Unchecked 2
10395486 10.1021/jm990079m Dihydrofolate reductase 2
9046338 10.1021/jm960734f Dihydrofolate reductase 2
8632434 10.1021/jm950760y Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
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
8632434 10.1021/jm950760y Toxoplasma gondii 1
8632434 10.1021/jm950760y Bifunctional dihydrofolate reductase-thymidylate synthase 1
7752201 10.1021/jm00010a022 Unchecked 1

Data from ChEMBL 36 via Core Engine