Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL88430

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88430
Phase Preclinical
Structure Type MOL
InChI Key KEPKKUKRTDFXHZ-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

359.8
MW (Da)
3.08
ALogP
7
HBA
3
HBD
108.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClN5O2
MW 359.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.01

Activity Summary

IC50 14 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2366489
 IC50 8.19 8.19 6.5 1
Toxoplasma gondii
CHEMBL612888
 IC50 7.7 7.7 20.0 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.52 7.52 30.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 7.36 7.36 44.0 2
Dihydrofolate reductase
CHEMBL1926
 IC50 7.29 7.29 51.0 2
Cryptosporidium parvum
CHEMBL612855
 IC50 7.0 6.2 100.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.92 5.8 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6.5 nM 8.19 Inhibition of Cryptosporidium hominis DHFR 16750361
Toxoplasma gondii IC50 = 20.0 nM 7.7 Antiparasitic activity against Toxoplasma gondii 31585276
Toxoplasma gondii IC50 = 20.0 nM 7.7 Antiparasitic activity against Toxoplasma gondii infected in HFF cells assessed ... 34894691
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 30.0 nM 7.52 Concentration inhibiting Toxoplasma gondii dihydrofolate reductase 7629801
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 30.0 nM 7.52 Inhibition of Dihydrofolate reductase of Toxoplasma gondii 7799402
Dihydrofolate reductase IC50 = 44.0 nM 7.36 Concentration inhibiting rat liver dihydrofolate reductase. 7629801
Dihydrofolate reductase IC50 = 44.0 nM 7.36 Inhibition of Dihydrofolate reductase (DHFR) of in rat liver 7799402
Dihydrofolate reductase IC50 = 51.0 nM 7.29 Concentration inhibiting Pneumocystis carinii dihydrofolate reductase 7629801
Dihydrofolate reductase IC50 = 51.0 nM 7.29 Inhibition of Dihydrofolate reductase of Pneumocystis carinii 7799402
Cryptosporidium parvum IC50 = 100.0 nM 7.0 AntiCryptosporidium parvum activity Compounds added at t0, IC 50 (uM) -
Trypanosoma brucei brucei IC50 = 1200.0 nM 5.92 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Trypanosoma brucei brucei IC50 = 2070.0 nM 5.68 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Cryptosporidium parvum IC50 = 3980.0 nM 5.4 AntiCryptosporidium parvum activity Compounds added 3h after t0, IC 50 (uM) -

Literature References

PubMed DOI Target Context # Activities
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 3
7799402 10.1021/jm00052a011 Dihydrofolate reductase 2
- 10.6019/CHEMBL3832761 Cryptosporidium parvum 2
7629801 10.1021/jm00014a014 Dihydrofolate reductase 2
- 10.6019/CHEMBL3832761 HepG2 1
34894691 10.1021/acs.jmedchem.1c01569 ADMET 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
31585276 10.1016/j.ejmech.2019.111711 Toxoplasma gondii 1
30647879 10.1039/C8MD00319J Unchecked 1
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
20185316 10.1016/j.bmc.2010.01.068 Cryptosporidium parvum 1
16750361 10.1016/j.bmcl.2006.05.047 Bifunctional dihydrofolate reductase-thymidylate synthase 1
7799402 10.1021/jm00052a011 Dihydrofolate reductase; T. gondii vs rat 1
7799402 10.1021/jm00052a011 Dihydrofolate reductase; P. carinii vs rat 1
7799402 10.1021/jm00052a011 Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine