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Compound Detail

CHEMBL34412

LOMETREXOL
🧪 Phase II
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🧪 Phase II
Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34412
Name LOMETREXOL
Phase Phase II
Structure Type MOL
InChI Key ZUQBAQVRAURMCL-DOMZBBRYSA-N

Known Names

Lometrexol LY264618
10
Targets
62
Activities
2
Assay Types
0
PK Parameters
20
Publications
2
Known Names
2
Indications

Molecular Properties

443.5
MW (Da)
0.62
ALogP
7
HBA
6
HBD
187.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Year 1990

Extended Properties

Molecular Formula C21H25N5O6
MW 443.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.33

Indications

Lung Neoplasms Neoplasms

Activity Summary

IC50 53 meas. best 8.92
Ki 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.92 8.215 1.2 6
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.59 7.6021 2.6 14
IGROV-1
CHEMBL613984
 IC50 8.51 8.155 3.1 4
CCRF-CEM
CHEMBL382
 IC50 8.3 7.1993 5.0 14
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 IC50 8.24 7.65 5.8 4
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 Ki 8.22 7.354 6.0 5
Unchecked
CHEMBL612545
 IC50 7.92 7.92 12.0 1
R2
CHEMBL614385
 IC50 7.53 7.4475 29.7 4
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3690
 Ki 7.22 7.22 59.7 1
Unchecked
CHEMBL612545
 Ki 7.0 7.0 100.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3690
 IC50 6.11 6.11 780.0 3
MOLT-4
CHEMBL614177
 IC50 5.82 5.82 1500.0 1
MCF7
CHEMBL387
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 1.2 nM 8.92 Antiproliferative activity against human RFC and FRalpha expressing human KB cel... 18680275
KB IC50 = 1.2 nM 8.92 Growth inhibition of human KB cells expressing human RFC/FRalpha/PCFT after 96 h... 24111942
KB IC50 = 1.2 nM 8.92 Antiproliferative activity against human KB cells expressing human RFC, FRalpha ... 21879757
NON-PROTEIN TARGET IC50 = 2.6 nM 8.59 Antiproliferative activity against human FRbeta expressing Chinese hamster D4 ce... 18680275
NON-PROTEIN TARGET IC50 = 2.6 nM 8.59 Antiproliferative activity against chinese hamster D4 cells expressing human FRb... 21879757
NON-PROTEIN TARGET IC50 = 2.6 nM 8.59 Growth inhibition of Chinese hamster D4 cells after 96 hrs by CellTiter-blue ass... 24111942
IGROV-1 IC50 = 3.1 nM 8.51 Antiproliferative activity against human RFC and FRalpha expressing human IGROV1... 18680275
IGROV-1 IC50 = 3.1 nM 8.51 Antiproliferative activity against human IGROV1 cells expressing human RFC, FRal... 21879757
CCRF-CEM IC50 = 5.0 nM 8.3 Compound was tested for its antitumor activity against human lymphoblastic leuke... 2738886
Trifunctional purine biosynthetic protein adenosine-3 IC50 = 5.77 nM 8.24 Inhibition of GARFTase in human IGROV1 cells assessed as reduction in [14C]glyci... 22243528
Trifunctional purine biosynthetic protein adenosine-3 Ki = 6.0 nM 8.22 Inhibition of GARFTase (unknown origin) 27017552
CCRF-CEM IC50 = 8.0 nM 8.1 Compound was tested for its antitumor activity against human lymphoblastic leuke... 2738886
Unchecked IC50 = 12.0 nM 7.92 Cytotoxicity in RFC-null Chinese hamster R2 cells assessed as reduction in cell ... 27458733
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Growth inhibition of Chinese hamster PC43-10 cells after 96 hrs by CellTiter-blu... 24111942
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Growth inhibition of Chinese hamster RT16 cells after 96 hrs by CellTiter-blue a... 24111942
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Antiproliferative activity against chinese hamster PC43-10 expressing human RFC ... 21879757
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Antiproliferative activity against chinese hamster RT16 cells expressing human F... 21879757
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Antiproliferative activity against human RFC expressing Chinese hamster PC43-10 ... 18680275
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Antiproliferative activity against human FRalpha expressing Chinese hamster RT16... 18680275
Trifunctional purine biosynthetic protein adenosine-3 IC50 = 14.0 nM 7.85 Inhibition of GARFTase in human KB cells assessed as inhibition of incorporation... 19371039

Literature References

PubMed DOI Target Context # Activities
16686541 10.1021/jm0601147 CCRF-CEM 5
18680275 10.1021/jm8003366 NON-PROTEIN TARGET 5
18686942 10.1021/jm800555h CCRF-CEM 5
21879757 10.1021/jm200739e NON-PROTEIN TARGET 5
24111942 10.1021/jm401139z NON-PROTEIN TARGET 5
21879757 10.1021/jm200739e R2 4
10888335 10.1016/s0960-894x(00)00271-7 CCRF-CEM 4
2738886 10.1021/jm00127a019 Folylpolyglutamate synthase, mitochondrial 3
- 10.1016/S0960-894X(97)00041-3 Folylpolyglutamate synthase, mitochondrial 3
18680275 10.1021/jm8003366 KB 3
2738886 10.1021/jm00127a019 CCRF-CEM 3
18680275 10.1021/jm8003366 IGROV-1 2
21879757 10.1021/jm200739e KB 2
8027993 10.1021/jm00039a025 Sus scrofa 2
8027993 10.1021/jm00039a025 CCRF-CEM 2
- 10.1016/0960-894X(96)00053-4 Folylpolyglutamate synthase, mitochondrial 2
20085328 10.1021/jm9015729 Trifunctional purine biosynthetic protein adenosine-3 2
- 10.1016/S0960-894X(01)80736-8 Trifunctional purine biosynthetic protein adenosine-3 2
18680275 10.1021/jm8003366 Trifunctional purine biosynthetic protein adenosine-3 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2

Data from ChEMBL 36 via Core Engine