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Compound Detail

CHEMBL3715519

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O=C(/C=C/c1ccc2cccc(O)c2n1)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3715519
Phase Preclinical
Structure Type MOL
InChI Key DROJYBGOPVMSMV-VOTSOKGWSA-N
9
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
3.23
ALogP
4
HBA
1
HBD
63.1
PSA (Ų)
0.59
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 C17H12N2O2
MW 276.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.48

Activity Summary

IC50 15 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.56 5.8086 275.0 7
Jurkat
CHEMBL397
 IC50 5.89 5.89 1300.0 1
LNCaP
CHEMBL612518
 IC50 5.89 5.89 1276.0 1
SK-N-SH
CHEMBL614924
 IC50 5.84 5.84 1455.0 1
CT26
CHEMBL613866
 IC50 5.69 5.69 2060.0 1
A549
CHEMBL392
 IC50 5.57 5.57 2685.0 1
NCI-H82
CHEMBL2366077
 IC50 5.4 5.4 4000.0 1
H22
CHEMBL614998
 IC50 5.4 5.4 3945.0 1
NCI-H1437
CHEMBL1075513
 IC50 4.53 4.53 29300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 275.0 nM 6.56 Inhibition of cell proliferation of human MiaPaCa cells incubated for 48 hrs by ... -
NON-PROTEIN TARGET IC50 = 952.0 nM 6.02 Inhibition of cell proliferation of human BT474 cells incubated for 48 hrs by MT... -
NON-PROTEIN TARGET IC50 = 1180.0 nM 5.93 Inhibition of cell proliferation of human BxPC3 cells incubated for 48 hrs by MT... -
Jurkat IC50 = 1300.0 nM 5.89 Inhibition of cell proliferation of human Jurkat cells incubated for 72 hrs by A... -
LNCaP IC50 = 1276.0 nM 5.89 Inhibition of cell proliferation of human LNCAP cells incubated for 48 hrs by MT... -
SK-N-SH IC50 = 1455.0 nM 5.84 Inhibition of cell proliferation of human SK-N-SH cells incubated for 48 hrs by ... -
NON-PROTEIN TARGET IC50 = 1598.0 nM 5.8 Inhibition of cell proliferation of human SKBR3 cells incubated for 48 hrs by MT... -
NON-PROTEIN TARGET IC50 = 1678.0 nM 5.78 Inhibition of cell proliferation of human U87MG cells incubated for 48 hrs by MT... -
CT26 IC50 = 2060.0 nM 5.69 Inhibition of cell proliferation of mouse CT26 cells incubated for 48 hrs by MTT... -
A549 IC50 = 2685.0 nM 5.57 Inhibition of cell proliferation of human A549 cells incubated for 48 hrs by MTT... -
NON-PROTEIN TARGET IC50 = 3600.0 nM 5.44 Inhibition of cell proliferation of human U937 cells incubated for 72 hrs by Ala... -
NCI-H82 IC50 = 4000.0 nM 5.4 Inhibition of cell proliferation of human NCI-H82 cells incubated for 72 hrs by ... -
H22 IC50 = 3945.0 nM 5.4 Inhibition of cell proliferation of human H22 cells incubated for 48 hrs by MTT ... -
NON-PROTEIN TARGET IC50 = 7400.0 nM 5.13 Inhibition of cell proliferation of human Calu6 cells incubated for 72 hrs by Al... -
NCI-H1437 IC50 = 29300.0 nM 4.53 Inhibition of cell proliferation of human NCI-H1437 cells incubated for 72 hrs b... -

Data from ChEMBL 36 via Core Engine