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Compound Detail

CHEMBL145979

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Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145979
Phase Preclinical
Structure Type MOL
InChI Key RSPDQFOJWPXTPN-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

335.2
MW (Da)
3.11
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.68
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 C14H12Cl2N6
MW 335.20
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.45

Activity Summary

Ki 6 meas. best 9.59
IC50 4 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 Ki 9.59 8.895 0.3 2
Unchecked
CHEMBL612545
 Ki 9.24 8.9867 0.6 3
Dihydrofolate reductase
CHEMBL202
 Ki 7.61 7.61 24.4 1
Unchecked
CHEMBL612545
 IC50 6.76 6.76 172.0 1
Dihydrofolate reductase
CHEMBL1809
 IC50 6.52 6.44 300.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.26 nM 9.59 Inhibition of Pneumocystis carinii DHFR K37Q mutant by spectrophotometric assay 25794791
Unchecked Ki = 0.58 nM 9.24 Inhibition of human DHFR mutant by spectrophotometric assay 25794791
Unchecked Ki = 0.71 nM 9.15 Inhibition of Pneumocystis carinii DHFR K37Q/F69N mutant by spectrophotometric a... 25794791
Unchecked Ki = 2.7 nM 8.57 Inhibition of recombinant Pneumocystis jirovecii DHFR expressed in Escherichia c... 25794791
Dihydrofolate reductase Ki = 6.3 nM 8.2 Inhibition of recombinant Pneumocystis carinii DHFR expressed in Escherichia col... 25794791
Dihydrofolate reductase Ki = 24.4 nM 7.61 Inhibition of recombinant human DHFR expressed in Escherichia coli Rosetta Gami ... 25794791
Unchecked IC50 = 172.0 nM 6.76 Inhibition of Pneumocystis jirovecii DHFR 23627352
Dihydrofolate reductase IC50 = 300.0 nM 6.52 Inhibition of dihydrofolate reductase from Toxoplasma gondii. 14584957
Dihydrofolate reductase IC50 = 440.0 nM 6.36 Inhibition of dihydrofolate reductase from pneumocystis carinii. 14584957
Dihydrofolate reductase IC50 = 6900.0 nM 5.16 Inhibition of dihydrofolate reductase from rat liver. 14584957

Literature References

PubMed DOI Target Context # Activities
23627352 10.1021/jm400086g Unchecked 4
14584957 10.1021/jm030312n Dihydrofolate reductase 3
25794791 10.1016/j.ejmech.2015.03.029 Dihydrofolate reductase 3
25794791 10.1016/j.ejmech.2015.03.029 Unchecked 3
14584957 10.1021/jm030312n Unchecked 2
14584957 10.1021/jm030312n MOLT-4 1
14584957 10.1021/jm030312n EKVX 1
14584957 10.1021/jm030312n COLO 205 1
14584957 10.1021/jm030312n HCC 2998 1
14584957 10.1021/jm030312n HCT-116 1
14584957 10.1021/jm030312n SF-295 1
14584957 10.1021/jm030312n LOX IMVI 1
14584957 10.1021/jm030312n SK-MEL-5 1
14584957 10.1021/jm030312n MDA-MB-435 1
14584957 10.1021/jm030312n MDA-N 1
14584957 10.1021/jm030312n K562 1
14584957 10.1021/jm030312n Toxoplasma gondii 1
14584957 10.1021/jm030312n Pneumocystis carinii 1

Data from ChEMBL 36 via Core Engine