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Compound Detail

CHEMBL590985

TALOTREXIN
🧪 Phase II
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🧪 Phase II
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL590985
Name TALOTREXIN
Phase Phase II
Structure Type MOL
InChI Key NYQPLPNEESYGNO-IBGZPJMESA-N

Known Names

NSC-623017 NSC-633713 Talotrexin Talotrexina Talotrexine
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
5
Known Names

Molecular Properties

573.6
MW (Da)
1.29
ALogP
11
HBA
7
HBD
248.4
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -ium; -onium
USAN Year 2005

Extended Properties

Molecular Formula C27H27N9O6
MW 573.57
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.62

Activity Summary

IC50 14 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.89 7.1133 1.3 6
IGROV-1
CHEMBL613984
 IC50 8.61 8.535 2.5 4
KB
CHEMBL398
 IC50 8.54 8.41 2.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1.28 nM 8.89 Growth inhibition of Chinese hamster PC43-10 cells expressing human RFC after 96... 20085328
NON-PROTEIN TARGET IC50 = 1.28 nM 8.89 Antiproliferative activity against chinese hamster PC43-10 expressing human RFC ... 21879757
IGROV-1 IC50 = 2.47 nM 8.61 Growth inhibition of human IGROV1 cells expressing RFC, FRalpha and PCFT in pres... 20085328
IGROV-1 IC50 = 2.47 nM 8.61 Antiproliferative activity against human IGROV1 cells expressing human RFC, FRal... 21879757
KB IC50 = 2.9 nM 8.54 Growth inhibition of human KB cells expressing RFC, FRalpha and PCFT in presence... 20085328
KB IC50 = 2.9 nM 8.54 Antiproliferative activity against human KB cells expressing human RFC, FRalpha ... 21879757
IGROV-1 IC50 = 3.47 nM 8.46 Growth inhibition of human IGROV1 cells expressing RFC, FRalpha and PCFT after 9... 20085328
IGROV-1 IC50 = 3.47 nM 8.46 Antiproliferative activity against human IGROV1 cells expressing human RFC, FRal... 21879757
KB IC50 = 5.26 nM 8.28 Growth inhibition of human KB cells expressing RFC, FRalpha and PCFT after 96 hr... 20085328
KB IC50 = 5.26 nM 8.28 Antiproliferative activity against human KB cells expressing human RFC, FRalpha ... 21879757
NON-PROTEIN TARGET IC50 = 409.0 nM 6.39 Growth inhibition of Chinese hamster RT16 cells expressing human FRalpha after 9... 20085328
NON-PROTEIN TARGET IC50 = 409.0 nM 6.39 Antiproliferative activity against chinese hamster RT16 cells expressing human F... 21879757
NON-PROTEIN TARGET IC50 = 864.0 nM 6.06 Growth inhibition of Chinese hamster RT16 cells expressing human FRalpha in pres... 20085328
NON-PROTEIN TARGET IC50 = 864.0 nM 6.06 Antiproliferative activity against chinese hamster RT16 cells expressing human F... 21879757

Literature References

PubMed DOI Target Context # Activities
20085328 10.1021/jm9015729 NON-PROTEIN TARGET 6
21879757 10.1021/jm200739e NON-PROTEIN TARGET 5
29701475 10.1021/acs.jmedchem.8b00408 Proton-coupled folate transporter 3
20085328 10.1021/jm9015729 R2 2
20085328 10.1021/jm9015729 KB 2
20085328 10.1021/jm9015729 IGROV-1 2
21879757 10.1021/jm200739e R2 2
21879757 10.1021/jm200739e KB 2
21879757 10.1021/jm200739e IGROV-1 2
29701475 10.1021/acs.jmedchem.8b00408 Reduced folate transporter 2
21879757 10.1021/jm200739e ADMET 1
21879757 10.1021/jm200739e Reduced folate transporter 1
21879757 10.1021/jm200739e Proton-coupled folate transporter 1

Data from ChEMBL 36 via Core Engine