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Compound Detail

CHEMBL99078

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C=C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99078
Phase Preclinical
Structure Type MOL
InChI Key MTSAXKPRDLQPAQ-DYUFWOLASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
-2.01
ALogP
8
HBA
4
HBD
130.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15N3O5
MW 269.26
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.71

Activity Summary

IC50 2 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.22 4.22 60800.0 1
KB
CHEMBL398
 IC50 4.13 4.13 74300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 60800.0 nM 4.22 Concentration required to inhibit 50% of murine leukemia L1210 cell growth was m... 9667977
KB IC50 = 74300.0 nM 4.13 Concentration required to inhibit 50% of human epidermoid KB cell growth was mea... 9667977

Literature References

PubMed DOI Target Context # Activities
9667977 10.1021/jm9801814 Sarcoma-180 2
9667977 10.1021/jm9801814 L1210 1
9667977 10.1021/jm9801814 KB 1

Data from ChEMBL 36 via Core Engine