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Compound Detail

CHEMBL288640

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N=C(N)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288640
Phase Preclinical
Structure Type MOL
InChI Key ABSNGNUGFQIDDO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
18
Publications
0
Known Names

Molecular Properties

149.2
MW (Da)
0.67
ALogP
1
HBA
3
HBD
61.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H11N3
MW 149.20
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.53

Activity Summary

IC50 3 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 4.36 4.36 43700.0 1
BT-474
CHEMBL614529
 IC50 4.32 4.32 47900.0 1
T47D
CHEMBL614361
 IC50 4.08 4.08 83200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 43700.0 nM 4.36 Antiproliferative activity against human LnCAP cells after 72 hrs 18052116
BT-474 IC50 = 47900.0 nM 4.32 Antiproliferative activity against human BT474 cells after 72 hrs 18052116
T47D IC50 = 83200.0 nM 4.08 Antiproliferative activity against human T47D cells after 72 hrs 18052116

Literature References

PubMed DOI Target Context # Activities
19422230 10.1021/jm8011933 Mus musculus 21
18052116 10.1021/jm701207m DNA 3
6694163 10.1021/jm00368a008 Canis familiaris 2
18052116 10.1021/jm701207m PC-3 1
32571015 10.1021/acs.jmedchem.0c00537 SK-N-FI 1
32571015 10.1021/acs.jmedchem.0c00537 ADMET 1
19422230 10.1021/jm8011933 ADMET 1
18052116 10.1021/jm701207m Caspase-7 1
18052116 10.1021/jm701207m Caspase-3 1
18052116 10.1021/jm701207m HT-29 1
18052116 10.1021/jm701207m LNCaP 1
18052116 10.1021/jm701207m T47D 1
18052116 10.1021/jm701207m BT-474 1
18052116 10.1021/jm701207m SK-BR-3 1
- 10.1016/S0960-894X(01)80549-7 Caco-2 1
- 10.1016/S0960-894X(01)80549-7 Rattus norvegicus 1
2145434 10.1021/jm00172a007 5-hydroxytryptamine receptor 3B 1
6694163 10.1021/jm00368a008 ADMET 1

Data from ChEMBL 36 via Core Engine