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Compound Detail

CHEMBL2144069

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Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2144069
Phase Preclinical
Structure Type MOL
InChI Key ZGBGPEDJXCYQPH-UHFFFAOYSA-N
262
Targets
372
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
5.04
ALogP
6
HBA
2
HBD
99.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N5O2
MW 451.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.46

Activity Summary

IC50 372 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ACN
CHEMBL2366195
 IC50 10.0 10.0 0.1 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 9.22 7.668 0.6 10
SH-4
CHEMBL2366309
 IC50 8.52 8.52 3.0 1
LB2518-MEL
CHEMBL2366335
 IC50 8.32 8.32 4.8 1
A101D
CHEMBL2366306
 IC50 8.23 8.23 5.8 1
HT-144
CHEMBL2366291
 IC50 8.18 8.18 6.6 1
SIG-M5
CHEMBL2366251
 IC50 8.02 8.02 9.5 1
DU-4475
CHEMBL2366246
 IC50 7.99 7.99 10.2 1
OCI-AML2
CHEMBL2366220
 IC50 7.77 7.77 17.0 1
COLO-829
CHEMBL2366275
 IC50 7.59 7.59 25.6 1
UACC-257
CHEMBL612796
 IC50 7.56 7.56 27.5 1
PSN1
CHEMBL614241
 IC50 7.56 7.56 27.4 1
RKO
CHEMBL614879
 IC50 7.42 7.42 37.7 1
MMAC-SF
CHEMBL2366196
 IC50 7.4 7.4 40.1 1
A-375
CHEMBL613859
 IC50 7.4 7.4 40.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 7.29 6.875 51.2 2
Calu-6
CHEMBL614535
 IC50 7.29 7.29 51.5 1
LS-513
CHEMBL2366311
 IC50 7.13 7.13 74.2 1
LS-411N
CHEMBL2366189
 IC50 7.04 7.04 91.6 1
NOS-1
CHEMBL2366141
 IC50 7.03 7.03 92.7 1
SW872
CHEMBL2366302
 IC50 7.02 7.02 96.5 1
M14
CHEMBL614317
 IC50 7.0 7.0 100.0 1
KMOE-2
CHEMBL2366347
 IC50 6.94 6.94 115.9 1
MZ7-mel
CHEMBL2366138
 IC50 6.93 6.93 117.3 1
CGTH-W-1
CHEMBL2366300
 IC50 6.92 6.92 121.3 1
CP66-MEL
CHEMBL2366363
 IC50 6.88 6.88 131.8 1
K5
CHEMBL2366152
 IC50 6.87 6.87 134.2 1
HL-60
CHEMBL383
 IC50 6.81 6.81 154.4 1
ONS-76
CHEMBL2366068
 IC50 6.78 6.78 166.6 1
SW-620
CHEMBL612262
 IC50 6.77 6.77 170.0 1
NB69
CHEMBL1075510
 IC50 6.72 6.72 191.3 1
LAMA-84
CHEMBL2366090
 IC50 6.72 6.72 192.4 1
EM-2
CHEMBL2366281
 IC50 6.71 6.71 195.9 1
IST-MEL1
CHEMBL2366094
 IC50 6.69 6.69 204.1 1
HCC 2998
CHEMBL613855
 IC50 6.65 6.65 221.9 1
GDM-1
CHEMBL2366157
 IC50 6.64 6.64 229.5 1
MZ1-PC
CHEMBL2366204
 IC50 6.55 6.55 280.0 1
D-392MG
CHEMBL2366161
 IC50 6.45 6.45 356.1 1
BB49-HNC
CHEMBL2366295
 IC50 6.45 6.45 351.8 1
697
CHEMBL2366253
 IC50 6.44 6.44 363.9 1
ML-2
CHEMBL614356
 IC50 6.43 6.43 368.9 1
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 6.42 6.42 380.0 1
MEG-01
CHEMBL2366084
 IC50 6.42 6.42 376.0 1
SK-MEL-1
CHEMBL614916
 IC50 6.42 6.42 383.6 1
KS-1
CHEMBL2366228
 IC50 6.41 6.41 393.4 1
SNU1
CHEMBL614931
 IC50 6.35 6.35 447.9 1
SK-NEP-1
CHEMBL1075580
 IC50 6.33 6.33 472.3 1
A4-Fuk
CHEMBL2366356
 IC50 6.32 6.32 483.8 1
NB14
CHEMBL2366212
 IC50 6.31 6.31 493.3 1
NCI-H747
CHEMBL2366087
 IC50 6.3 6.3 506.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ACN IC50 = 0.1009 nM 10.0 SANGER: Inhibition of human ACN cell growth in a cell viability assay. -
Serine/threonine-protein kinase B-raf IC50 = 0.6 nM 9.22 Inhibition of full-length B-Raf V600E mutant (unknown origin) 24675381
Serine/threonine-protein kinase B-raf IC50 = 1.0 nM 9.0 Inhibition of B-RAF V600E mutant (unknown origin) expressed in Escherichia coli ... 36878151
Serine/threonine-protein kinase B-raf IC50 = 1.0 nM 9.0 Inhibition of wild type B-RAF (unknown origin) expressed in Escherichia coli BL2... 36878151
SH-4 IC50 = 3.009 nM 8.52 SANGER: Inhibition of human SH-4 cell growth in a cell viability assay. -
LB2518-MEL IC50 = 4.758 nM 8.32 SANGER: Inhibition of human LB2518-MEL cell growth in a cell viability assay. -
A101D IC50 = 5.819 nM 8.23 SANGER: Inhibition of human A101D cell growth in a cell viability assay. -
HT-144 IC50 = 6.606 nM 8.18 SANGER: Inhibition of human HT-144 cell growth in a cell viability assay. -
SIG-M5 IC50 = 9.455 nM 8.02 SANGER: Inhibition of human SIG-M5 cell growth in a cell viability assay. -
DU-4475 IC50 = 10.23 nM 7.99 SANGER: Inhibition of human DU-4475 cell growth in a cell viability assay. -
Serine/threonine-protein kinase B-raf IC50 = 15.0 nM 7.82 Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells... 23398453
OCI-AML2 IC50 = 17.0 nM 7.77 SANGER: Inhibition of human OCI-AML2 cell growth in a cell viability assay. -
COLO-829 IC50 = 25.65 nM 7.59 SANGER: Inhibition of human COLO-829 cell growth in a cell viability assay. -
Serine/threonine-protein kinase B-raf IC50 = 27.0 nM 7.57 Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK p... 24675381
PSN1 IC50 = 27.37 nM 7.56 SANGER: Inhibition of human PSN1 cell growth in a cell viability assay. -
UACC-257 IC50 = 27.49 nM 7.56 SANGER: Inhibition of human UACC-257 cell growth in a cell viability assay. -
Serine/threonine-protein kinase B-raf IC50 = 34.0 nM 7.47 Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expresse... 23398453
Serine/threonine-protein kinase B-raf IC50 = 34.0 nM 7.47 Inhibition of B-Raf V600E mutant (unknown origin) 32798788
RKO IC50 = 37.67 nM 7.42 SANGER: Inhibition of human RKO cell growth in a cell viability assay. -
MMAC-SF IC50 = 40.07 nM 7.4 SANGER: Inhibition of human MMAC-SF cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
23398453 10.1021/jm301658d Serine/threonine-protein kinase B-raf 10
23398453 10.1021/jm301658d NON-PROTEIN TARGET 3
36878151 10.1016/j.ejmech.2023.115231 Unchecked 3
- 10.6019/CHEMBL3301361 ADMET 3
23787099 10.1016/j.bmcl.2013.05.072 Tyrosine-protein kinase Yes 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24675381 10.1016/j.bmcl.2014.03.007 Serine/threonine-protein kinase B-raf 2
36878151 10.1016/j.ejmech.2023.115231 Serine/threonine-protein kinase B-raf 2
30613326 10.1021/acsmedchemlett.8b00364 Serine/threonine-protein kinase B-raf 2
36878151 10.1016/j.ejmech.2023.115231 A-375 2
28004573 10.1021/acs.jmedchem.6b01055 Heat shock factor protein 1 2
36878151 10.1016/j.ejmech.2023.115231 SW-620 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
32798788 10.1016/j.ejmech.2020.112675 Serine/threonine-protein kinase B-raf 2
23398453 10.1021/jm301658d MCF7 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
23398453 10.1021/jm301658d MDA-MB-468 1
23398453 10.1021/jm301658d HCT-116 1
23398453 10.1021/jm301658d NCI-H460 1
23398453 10.1021/jm301658d NCI-H23 1

Data from ChEMBL 36 via Core Engine