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Compound Detail

CHEMBL157434

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CCc1[nH]c(N)nc2ncc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157434
Phase Preclinical
Structure Type MOL
InChI Key HAHWOBDKTAQBFE-INIZCTEOSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
1.89
ALogP
6
HBA
5
HBD
171.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O5
MW 439.47
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.11

Activity Summary

EC50 4 meas. best 7.82
IC50 4 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 7.82 7.82 15.0 1
R30dm-CCRF-CEM
CHEMBL614143
 EC50 7.73 7.73 18.5 1
R1-CCRF-CEM
CHEMBL614384
 EC50 6.16 6.16 695.0 1
R2-CCRF-CEM
CHEMBL613523
 EC50 6.12 6.12 750.0 1
Dihydrofolate reductase
CHEMBL1809
 IC50 6.04 6.04 920.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.04 6.04 920.0 1
Thymidylate synthase
CHEMBL1952
 IC50 4.1 4.1 80000.0 1
Thymidylate synthase
CHEMBL6137
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 15.0 nM 7.82 Growth inhibition of CCRF-CEM Human Leukemia Cell was determined 12570380
R30dm-CCRF-CEM EC50 = 18.5 nM 7.73 Growth inhibition of MTX-resistant subline R30dm-CCRF-CEM Human Leukemia Cell wa... 12570380
R1-CCRF-CEM EC50 = 695.0 nM 6.16 Growth inhibition of MTX-resistant subline R1-CCRF-CEM Human Leukemia Cell was d... 12570380
R2-CCRF-CEM EC50 = 750.0 nM 6.12 Growth inhibition of MTX-resistant subline R2-CCRF-CEM Human Leukemia Cell was d... 12570380
Dihydrofolate reductase IC50 = 920.0 nM 6.04 Compound was evaluated as inhibitor of Escherichia coli Dihydrofolate reductase 12570380
Dihydrofolate reductase IC50 = 920.0 nM 6.04 Compound was evaluated as inhibitor of human Dihydrofolate reductase 12570380
Thymidylate synthase IC50 = 80000.0 nM 4.1 Compound was evaluated as inhibitor of Escherichia coli thymidylate synthase 12570380
Thymidylate synthase IC50 = 80000.0 nM 4.1 Compound was evaluated as inhibitor of human thymidylate synthase 12570380

Literature References

PubMed DOI Target Context # Activities
12570380 10.1021/jm0203534 Thymidylate synthase 3
12570380 10.1021/jm0203534 Dihydrofolate reductase 3
12570380 10.1021/jm0203534 Folylpolyglutamate synthase, mitochondrial 2
12570380 10.1021/jm0203534 MDA-N 1
12570380 10.1021/jm0203534 UACC-62 1
12570380 10.1021/jm0203534 UACC-257 1
12570380 10.1021/jm0203534 LOX IMVI 1
12570380 10.1021/jm0203534 SF-539 1
12570380 10.1021/jm0203534 SW-620 1
12570380 10.1021/jm0203534 HT-29 1
12570380 10.1021/jm0203534 HCT-15 1
12570380 10.1021/jm0203534 NCI-H460 1
12570380 10.1021/jm0203534 NCI-H226 1
12570380 10.1021/jm0203534 A549 1
12570380 10.1021/jm0203534 K562 1
12570380 10.1021/jm0203534 MOLT-4 1
12570380 10.1021/jm0203534 HL-60 1
12570380 10.1021/jm0203534 R30dm-CCRF-CEM 1
12570380 10.1021/jm0203534 R2-CCRF-CEM 1
12570380 10.1021/jm0203534 R1-CCRF-CEM 1

Data from ChEMBL 36 via Core Engine