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Compound Detail

CHEMBL170101

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Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170101
Phase Preclinical
Structure Type MOL
InChI Key ZUQBAQVRAURMCL-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
1.03
ALogP
8
HBA
6
HBD
187.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O6
MW 443.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.24

Activity Summary

IC50 8 meas. best 7.8
Ki 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.8 7.8 16.0 1
MCF7
CHEMBL387
 IC50 7.75 7.75 18.0 1
Thymidylate synthase
CHEMBL3160
 Ki 7.52 7.52 30.0 1
Mus musculus
CHEMBL375
 IC50 7.23 7.23 59.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3690
 Ki 6.92 6.92 120.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 IC50 6.66 6.66 220.0 2
MOLT-4
CHEMBL614177
 IC50 5.82 5.82 1500.0 1
MOLT-4
CHEMBL614177
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 16.0 nM 7.8 Tested in vitro for cellular cytotoxicity against human T-cell derived lymphobla... -
MCF7 IC50 = 18.0 nM 7.75 In vitro inhibition of growth of MCF-7 human breast adenocarcinoma using 72 hour... 1573633
Thymidylate synthase Ki = 30.0 nM 7.52 Compound was evaluated for competitive inhibition of recombinant mouse thymidyla... 1447744
Mus musculus IC50 = 59.0 nM 7.23 Inhibitory concentration against the growth of L1210 murine leukemia cells in ti... 4009615
Trifunctional purine biosynthetic protein adenosine-3 Ki = 120.0 nM 6.92 Tested in vitro for its inhibition of trifunctional glycinamide ribonucleotide f... -
Trifunctional purine biosynthetic protein adenosine-3 IC50 = 220.0 nM 6.66 In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as c... 1573633
Trifunctional purine biosynthetic protein adenosine-3 IC50 = 220.0 nM 6.66 Inhibition of GAR transformylase in hog liver 1995883
MOLT-4 IC50 = 1500.0 nM 5.82 Compound was evaluated for inhibition of [3H]methotrexate uptake into MOLT-4 cel... 1573633
MOLT-4 Ki = 1500.0 nM 5.82 Inhibition of the uptake of [3H]MTX influx into MOLT-4 cells. 1995883

Literature References

PubMed DOI Target Context # Activities
4009615 10.1021/jm00145a012 Folylpolyglutamate synthase, mitochondrial 3
1995883 10.1021/jm00106a021 ADMET 2
1573633 10.1021/jm00086a008 Folylpolyglutamate synthase, mitochondrial 2
9990460 10.1016/s0960-894x(98)00683-0 Folylpolyglutamate synthase, mitochondrial 2
1573633 10.1021/jm00086a008 Trifunctional purine biosynthetic protein adenosine-3 1
- 10.1016/S0960-894X(97)00041-3 Folylpolyglutamate synthase, mitochondrial 1
1995883 10.1021/jm00106a021 MCF7 1
1995883 10.1021/jm00106a021 Dihydrofolate reductase 1
1995883 10.1021/jm00106a021 Thymidylate synthase 1
1995883 10.1021/jm00106a021 Trifunctional purine biosynthetic protein adenosine-3 1
1573633 10.1021/jm00086a008 MCF7 1
1573633 10.1021/jm00086a008 MOLT-4 1
1573633 10.1021/jm00086a008 Bifunctional purine biosynthesis protein ATIC 1
11428931 10.1021/jm990411u CCRF-CEM 1
4009615 10.1021/jm00145a012 Mus musculus 1
4009615 10.1021/jm00145a012 Thymidylate synthase 1
4009615 10.1021/jm00145a012 Dihydrofolate reductase 1
1447744 10.1021/jm00101a023 ADMET 1
1447744 10.1021/jm00101a023 Trifunctional purine biosynthetic protein adenosine-3 1
1447744 10.1021/jm00101a023 Thymidylate synthase 1

Data from ChEMBL 36 via Core Engine