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Compound Detail

CHEMBL176544

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Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL176544
Phase Preclinical
Structure Type MOL
InChI Key NXNQLECPAXXYTR-LCYFTJDESA-N
347
Targets
581
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
3.07
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N3O
MW 275.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.90

Activity Summary

IC50 581 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.7 8.655 2.0 4
G-361
CHEMBL614036
 IC50 6.68 6.68 210.6 1
MV4-11
CHEMBL613835
 IC50 6.53 6.53 295.1 1
NCI-H1703
CHEMBL1075522
 IC50 6.52 6.52 299.0 1
HOP-62
CHEMBL614643
 IC50 6.49 6.49 322.4 1
SK-OV-3
CHEMBL614925
 IC50 6.4 6.4 396.6 1
SW756
CHEMBL1075594
 IC50 6.36 6.36 439.7 1
COR-L105
CHEMBL1075431
 IC50 6.31 6.31 494.2 1
T-24
CHEMBL614774
 IC50 6.2 6.2 638.2 1
H-EMC-SS
CHEMBL1075451
 IC50 6.12 6.12 764.9 1
ACN
CHEMBL2366195
 IC50 6.06 6.06 865.1 1
JAR
CHEMBL614587
 IC50 6.01 6.01 971.8 1
NEC8
CHEMBL2366340
 IC50 5.91 5.91 1234.2 1
UACC-257
CHEMBL612796
 IC50 5.82 5.82 1527.2 1
HSC-4
CHEMBL1075469
 IC50 5.71 5.71 1945.2 1
KM12
CHEMBL614709
 IC50 5.71 5.71 1937.2 1
K5
CHEMBL2366152
 IC50 5.7 5.7 2002.6 1
NB7
CHEMBL2366345
 IC50 5.7 5.7 1981.4 1
BHT-101
CHEMBL1075398
 IC50 5.55 5.55 2787.7 1
NB10
CHEMBL2366243
 IC50 5.53 5.53 2931.5 1
BT-549
CHEMBL614072
 IC50 5.51 5.51 3120.4 1
NCI-H2122
CHEMBL1075533
 IC50 5.47 5.47 3385.1 1
NB14
CHEMBL2366212
 IC50 5.4 5.4 3964.3 1
DU-145
CHEMBL613508
 IC50 5.4 5.4 4012.8 1
LB1047-RCC
CHEMBL2366136
 IC50 5.39 5.39 4114.1 1
NB17
CHEMBL2366064
 IC50 5.38 5.38 4157.3 1
OVCAR-5
CHEMBL614214
 IC50 5.36 5.36 4399.5 1
MKN-1
CHEMBL614352
 IC50 5.32 5.32 4817.7 1
SK-PN-DW
CHEMBL2366108
 IC50 5.3 5.3 4976.9 1
SW-620
CHEMBL612262
 IC50 5.3 5.3 4986.2 1
ABC-1
CHEMBL1075391
 IC50 5.24 5.24 5722.0 1
HCC1395
CHEMBL1075454
 IC50 5.23 5.23 5912.2 1
NCI-H1623
CHEMBL1075517
 IC50 5.23 5.23 5917.2 1
PANC-08-13
CHEMBL1075558
 IC50 5.23 5.23 5873.6 1
KINGS-1
CHEMBL2366229
 IC50 5.2 5.2 6289.9 1
CAL-33
CHEMBL1075409
 IC50 5.19 5.19 6429.8 1
RMG-I
CHEMBL1075564
 IC50 5.19 5.19 6515.7 1
NCI-H1563
CHEMBL1075514
 IC50 5.17 5.17 6793.7 1
ChaGo-K-1
CHEMBL1075421
 IC50 5.12 5.12 7497.5 1
A498
CHEMBL614516
 IC50 5.11 5.11 7687.1 1
KALS-1
CHEMBL2366155
 IC50 5.1 5.1 7916.5 1
ES5
CHEMBL2366312
 IC50 5.1 5.1 7917.5 1
SK-LU-1
CHEMBL614913
 IC50 5.09 5.09 8180.9 1
G-402
CHEMBL1075446
 IC50 5.08 5.08 8317.6 1
HO-1-N-1
CHEMBL1075466
 IC50 5.04 5.04 9099.8 1
IGROV-1
CHEMBL613984
 IC50 5.04 5.04 9077.0 1
T47D
CHEMBL614361
 IC50 5.04 5.04 9208.0 1
ONS-76
CHEMBL2366068
 IC50 5.02 5.02 9477.0 1
DSH1
CHEMBL2366079
 IC50 5.0 5.0 10046.2 1
ETK-1
CHEMBL2366116
 IC50 4.98 4.98 10422.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximi... 18646745
High affinity nerve growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor) 15013000
High affinity nerve growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of GST-fused TrkA (unknown origin) expressed in SF9 cells using H2N-R... 27318978
High affinity nerve growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 r... 27856237
G-361 IC50 = 210.6 nM 6.68 SANGER: Inhibition of human G-361 cell growth in a cell viability assay. -
MV4-11 IC50 = 295.09 nM 6.53 SANGER: Inhibition of human MV-4-11 cell growth in a cell viability assay. -
NCI-H1703 IC50 = 298.97 nM 6.52 SANGER: Inhibition of human NCI-H1703 cell growth in a cell viability assay. -
HOP-62 IC50 = 322.37 nM 6.49 SANGER: Inhibition of human HOP-62 cell growth in a cell viability assay. -
SK-OV-3 IC50 = 396.65 nM 6.4 SANGER: Inhibition of human SK-OV-3 cell growth in a cell viability assay. -
SW756 IC50 = 439.74 nM 6.36 SANGER: Inhibition of human SW756 cell growth in a cell viability assay. -
COR-L105 IC50 = 494.21 nM 6.31 SANGER: Inhibition of human COR-L105 cell growth in a cell viability assay. -
T-24 IC50 = 638.23 nM 6.2 SANGER: Inhibition of human T-24 cell growth in a cell viability assay. -
H-EMC-SS IC50 = 764.86 nM 6.12 SANGER: Inhibition of human H-EMC-SS cell growth in a cell viability assay. -
ACN IC50 = 865.09 nM 6.06 SANGER: Inhibition of human ACN cell growth in a cell viability assay. -
JAR IC50 = 971.81 nM 6.01 SANGER: Inhibition of human JAR cell growth in a cell viability assay. -
NEC8 IC50 = 1234.19 nM 5.91 SANGER: Inhibition of human NEC8 cell growth in a cell viability assay. -
UACC-257 IC50 = 1527.19 nM 5.82 SANGER: Inhibition of human UACC-257 cell growth in a cell viability assay. -
HSC-4 IC50 = 1945.2 nM 5.71 SANGER: Inhibition of human HSC-4 cell growth in a cell viability assay. -
KM12 IC50 = 1937.25 nM 5.71 SANGER: Inhibition of human KM12 cell growth in a cell viability assay. -
K5 IC50 = 2002.56 nM 5.7 SANGER: Inhibition of human K5 cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
27856237 10.1016/j.bmc.2016.11.005 High affinity nerve growth factor receptor 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL1201861 EM-2 1
- 10.6019/CHEMBL1201861 EC-GI-10 1
- 10.6019/CHEMBL1201861 DoTc2-4510 1
- 10.6019/CHEMBL1201861 ES3 1
- 10.6019/CHEMBL1201861 ES1 1
- 10.6019/CHEMBL1201861 ES5 1
- 10.6019/CHEMBL1201861 ES4 1
- 10.6019/CHEMBL1201861 EPLC-272H 1
15013000 10.1016/j.bmcl.2003.12.002 High affinity nerve growth factor receptor 1
- 10.6019/EOS300108 HepG2 1
- 10.6019/CHEMBL1201861 DU-145 1
- 10.6019/CHEMBL1201861 Daoy 1
- 10.6019/CHEMBL1201861 DU-4475 1
- 10.6019/CHEMBL1201861 DSH1 1
- 10.6019/CHEMBL1201861 DOK 1
18646745 10.1021/jm800343j High affinity nerve growth factor receptor 1
15013000 10.1016/j.bmcl.2003.12.002 Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine