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Compound Detail

CHEMBL170527

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Cc1nc(O)c2cc(CNc3ccc(S(=O)(=O)c4ccccc4)cc3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170527
Phase Preclinical
Structure Type MOL
InChI Key XBUNPPGKAFQPRR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.09
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3O3S
MW 405.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.83 4.83 14700.0 1
L1210
CHEMBL386
 IC50 4.83 4.83 14700.0 1
GC3/MTK-
CHEMBL614157
 IC50 4.83 4.83 14700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 14700.0 nM 4.83 Inhibition of murine L1210 cell line tissue culture growth 8632414
CCRF-CEM IC50 = 14700.0 nM 4.83 Inhibition of CCRF-CEM (human leukemia) cell growth in vitro. 8632414
GC3/MTK- IC50 = 14700.0 nM 4.83 Inhibition of GC3/M TK- (human adenocarcinoma) cell growth in vitro. 8632414

Literature References

PubMed DOI Target Context # Activities
8632414 10.1021/jm9502652 Thymidylate synthase 4
8632414 10.1021/jm9502652 L1210 2
8632414 10.1021/jm9502652 CCRF-CEM 2
8632414 10.1021/jm9502652 GC3/MTK- 2

Data from ChEMBL 36 via Core Engine