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

CHEMBL35936

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
Cc1c(NCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35936
Phase Preclinical
Structure Type MOL
InChI Key PWDUHBWWDCSSPY-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
1.89
ALogP
8
HBA
6
HBD
187.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O6
MW 453.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.55

Activity Summary

IC50 10 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 IC50 6.34 6.34 460.0 1
HT-29
CHEMBL384
 IC50 5.96 5.96 1100.0 2
Thymidylate synthase
CHEMBL3160
 IC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1
HuTu80
CHEMBL614582
 IC50 5.4 5.4 4000.0 1
WiDr
CHEMBL614647
 IC50 5.4 5.4 4000.0 2
SW480
CHEMBL612544
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 460.0 nM 6.34 Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W... 3339615
HT-29 IC50 = 1100.0 nM 5.96 In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells... 6694171
HT-29 IC50 = 1100.0 nM 5.96 Inhibition of cell growth against HT-29 human gastrointestinal adenocarcinoma ce... 3612694
Thymidylate synthase IC50 = 2200.0 nM 5.66 Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce... 3339615
Unchecked IC50 = 4000.0 nM 5.4 In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells... 6694171
WiDr IC50 = 4000.0 nM 5.4 In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells... 6694171
HuTu80 IC50 = 4000.0 nM 5.4 Inhibition of cell growth against HuTu 80 human gastrointestinal adenocarcinoma ... 3612694
WiDr IC50 = 4000.0 nM 5.4 Inhibition of cell growth against WIDR human gastrointestinal adenocarcinoma cel... 3612694
SW480 IC50 = 10000.0 nM 5.0 In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells... 6694171
SW480 IC50 = 10100.0 nM 5.0 Inhibition of cell growth against SW480 human gastrointestinal adenocarcinoma ce... 3612694

Literature References

PubMed DOI Target Context # Activities
110930 10.1021/jm00191a005 Thymidylate synthase 2
6694171 10.1021/jm00368a023 Unchecked 1
6694171 10.1021/jm00368a023 HT-29 1
6694171 10.1021/jm00368a023 SW480 1
6694171 10.1021/jm00368a023 WiDr 1
3339615 10.1021/jm00397a031 Thymidylate synthase 1
3339615 10.1021/jm00397a031 Dihydrofolate reductase 1
3612694 10.1021/jm00391a042 HuTu80 1
3612694 10.1021/jm00391a042 HT-29 1
3612694 10.1021/jm00391a042 SW480 1
3612694 10.1021/jm00391a042 WiDr 1
110930 10.1021/jm00191a005 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine