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Compound Detail

CHEMBL318721

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CCC(CC)n1ccc2c3c(N)nc(N)nc3ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318721
Phase Preclinical
Structure Type MOL
InChI Key GCPJCLJGTVTGRF-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

269.4
MW (Da)
3.11
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H19N5
MW 269.35
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.86

Activity Summary

IC50 8 meas. best 8.66
Ki 2 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2329
 Ki 9.66 9.66 0.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.66 7.88 2.2 2
Dihydrofolate reductase
CHEMBL2329
 IC50 8.4 8.4 4.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 8.35 8.35 4.5 1
P388
CHEMBL389
 IC50 8.35 8.35 4.5 1
HCT-8
CHEMBL613510
 IC50 8.22 8.22 6.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 8.18 8.18 6.6 1
U-87 MG
CHEMBL614247
 IC50 8.1 8.1 8.0 1
A549
CHEMBL392
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.22 nM 9.66 Inhibition of Dihydrofolate reductase enzyme from Candida albicans 8632413
NON-PROTEIN TARGET IC50 = 2.2 nM 8.66 Cytotoxic activity was evaluated against L tumor cells 8632413
Dihydrofolate reductase IC50 = 4.0 nM 8.4 Inhibitory activity against Candida albicans Dihydrofolate Reductase (DHFR) 11520201
P388 IC50 = 4.5 nM 8.35 Cytotoxic activity was evaluated against P388D1 tumor cells 8632413
Dihydrofolate reductase Ki = 4.5 nM 8.35 Inhibition of human recombinant Dihydrofolate reductase enzyme 8632413
HCT-8 IC50 = 6.0 nM 8.22 Activity was evaluated against HCT-8 tumor cells 8632413
Dihydrofolate reductase IC50 = 6.6 nM 8.18 Inhibitory activity against recombinant human dihydrofolate reductase 11520201
U-87 MG IC50 = 8.0 nM 8.1 Cytotoxic activity was evaluated against U87MG tumor cells 8632413
A549 IC50 = 10.0 nM 8.0 Cytotoxic activity evaluated against A549 tumor cells 8632413
NON-PROTEIN TARGET IC50 = 80.0 nM 7.1 Cytotoxic activity was evaluated against Daoy tumor cells 8632413

Literature References

PubMed DOI Target Context # Activities
8632413 10.1021/jm9505122 Mus musculus 5
8632413 10.1021/jm9505122 MCF7 3
8632413 10.1021/jm9505122 Dihydrofolate reductase 2
8632413 10.1021/jm9505122 NON-PROTEIN TARGET 2
8632413 10.1021/jm9505122 KB 2
11520201 10.1021/jm0101444 Dihydrofolate reductase 2
8632413 10.1021/jm9505122 Candida albicans 1
8632413 10.1021/jm9505122 HCT-8 1
8632413 10.1021/jm9505122 P388 1
8632413 10.1021/jm9505122 U-87 MG 1
8632413 10.1021/jm9505122 A549 1
8632413 10.1021/jm9505122 KB 3-1 1
8632413 10.1021/jm9505122 Rattus norvegicus 1
11520201 10.1021/jm0101444 Unchecked 1

Data from ChEMBL 36 via Core Engine