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Compound Detail

CHEMBL5079413

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CN1CCCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079413
Phase Preclinical
Structure Type MOL
InChI Key JGTDYVHXKFGFRC-UHFFFAOYSA-N
22
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
2.52
ALogP
9
HBA
2
HBD
116.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N7O3S2
MW 485.60
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.44

Activity Summary

IC50 23 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.71 8.71 2.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.42 8.31 3.8 2
Malme-3M
CHEMBL614021
 IC50 7.44 7.44 36.0 1
UACC-62
CHEMBL614610
 IC50 7.24 7.24 58.0 1
M14
CHEMBL614317
 IC50 6.76 6.76 174.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.62 6.62 240.0 1
SK-MEL-5
CHEMBL614922
 IC50 6.46 6.46 348.0 1
MDA-MB-435
CHEMBL614697
 IC50 6.31 6.31 490.0 1
Panel melanoma (Carcinoma cell lines)
CHEMBL612280
 IC50 5.75 5.75 1790.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.65 5.65 2260.0 1
LOX IMVI
CHEMBL614096
 IC50 5.36 5.36 4360.0 1
Panel renal (Carcinoma cell lines)
CHEMBL612516
 IC50 5.22 5.22 5980.0 1
UACC-257
CHEMBL612796
 IC50 5.09 5.09 8210.0 1
Panel colon (Carcinoma cell lines)
CHEMBL614467
 IC50 5.09 5.09 8080.0 1
Panel prostate (Carcinoma cell lines)
CHEMBL614692
 IC50 4.94 4.94 11570.0 1
Panel leukemia (Carcinoma cell lines)
CHEMBL614083
 IC50 4.93 4.93 11870.0 1
Panel ovarian (Carcinoma cell lines)
CHEMBL615007
 IC50 4.92 4.92 12050.0 1
Panel breast (Carcinoma cell lines)
CHEMBL614362
 IC50 4.92 4.92 11930.0 1
NSCLC
CHEMBL612554
 IC50 4.87 4.87 13550.0 1
Panel CNS (Carcinoma cell lines)
CHEMBL614459
 IC50 4.79 4.79 16410.0 1
BJ
CHEMBL614358
 IC50 4.12 4.12 75640.0 1
L132
CHEMBL613999
 IC50 4.03 4.03 93590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 1.96 nM 8.71 Inhibition of human wild type CRAF using myelin basic protein as substrate in pr... 33999621
Serine/threonine-protein kinase B-raf IC50 = 3.77 nM 8.42 Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in... 33999621
Serine/threonine-protein kinase B-raf IC50 = 6.33 nM 8.2 Inhibition of human wild type BRAF using myelin basic protein as substrate in pr... 33999621
Malme-3M IC50 = 36.0 nM 7.44 Antiproliferative activity against human Malme-3M cells assessed as cell growth ... 33999621
UACC-62 IC50 = 58.0 nM 7.24 Antiproliferative activity against human UACC-62 cells assessed as cell growth i... 33999621
M14 IC50 = 174.0 nM 6.76 Antiproliferative activity against human M14 cells assessed as cell growth inhib... 33999621
SK-MEL-28 IC50 = 240.0 nM 6.62 Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... 33999621
SK-MEL-5 IC50 = 348.0 nM 6.46 Antiproliferative activity against human SK-MEL-5 cells assessed as cell growth ... 33999621
MDA-MB-435 IC50 = 490.0 nM 6.31 Antiproliferative activity against human MDA-MB-435 cells assessed as cell growt... 33999621
Panel melanoma (Carcinoma cell lines) IC50 = 1790.0 nM 5.75 Antiproliferative activity against human Panel melanoma (Carcinoma cell lines) a... 33999621
SK-MEL-2 IC50 = 2260.0 nM 5.65 Antiproliferative activity against human SK-MEL-2 cells assessed as cell growth ... 33999621
LOX IMVI IC50 = 4360.0 nM 5.36 Antiproliferative activity against human LOX IMVI cells assessed as cell growth ... 33999621
Panel renal (Carcinoma cell lines) IC50 = 5980.0 nM 5.22 Antiproliferative activity against human Panel renal (Carcinoma cell lines) asse... 33999621
Panel colon (Carcinoma cell lines) IC50 = 8080.0 nM 5.09 Antiproliferative activity against human Panel colon (Carcinoma cell lines) asse... 33999621
UACC-257 IC50 = 8210.0 nM 5.09 Antiproliferative activity against human UACC-257 cells assessed as cell growth ... 33999621
Panel prostate (Carcinoma cell lines) IC50 = 11570.0 nM 4.94 Antiproliferative activity against human Panel prostate (Carcinoma cell lines) a... 33999621
Panel leukemia (Carcinoma cell lines) IC50 = 11870.0 nM 4.93 Antiproliferative activity against human Panel leukemia (Carcinoma cell lines) a... 33999621
Panel ovarian (Carcinoma cell lines) IC50 = 12050.0 nM 4.92 Antiproliferative activity against human Panel ovarian (Carcinoma cell lines) as... 33999621
Panel breast (Carcinoma cell lines) IC50 = 11930.0 nM 4.92 Antiproliferative activity against human Panel breast (Carcinoma cell lines) ass... 33999621
NSCLC IC50 = 13550.0 nM 4.87 Antiproliferative activity against human NSCLC cell line assessed as cell growth... 33999621

Literature References

PubMed DOI Target Context # Activities
33999621 10.1021/acs.jmedchem.1c00230 Serine/threonine-protein kinase B-raf 4
33999621 10.1021/acs.jmedchem.1c00230 RAF proto-oncogene serine/threonine-protein kinase 2
33999621 10.1021/acs.jmedchem.1c00230 Panel melanoma (Carcinoma cell lines) 2
33999621 10.1021/acs.jmedchem.1c00230 UACC-62 2
33999621 10.1021/acs.jmedchem.1c00230 UACC-257 2
33999621 10.1021/acs.jmedchem.1c00230 SK-MEL-5 2
33999621 10.1021/acs.jmedchem.1c00230 SK-MEL-28 2
33999621 10.1021/acs.jmedchem.1c00230 SK-MEL-2 2
33999621 10.1021/acs.jmedchem.1c00230 MDA-MB-435 2
33999621 10.1021/acs.jmedchem.1c00230 M14 2
33999621 10.1021/acs.jmedchem.1c00230 LOX IMVI 2
33999621 10.1021/acs.jmedchem.1c00230 Malme-3M 2
33999621 10.1021/acs.jmedchem.1c00230 ADMET 1
33999621 10.1021/acs.jmedchem.1c00230 Panel breast (Carcinoma cell lines) 1
33999621 10.1021/acs.jmedchem.1c00230 Panel prostate (Carcinoma cell lines) 1
33999621 10.1021/acs.jmedchem.1c00230 Panel renal (Carcinoma cell lines) 1
33999621 10.1021/acs.jmedchem.1c00230 Panel ovarian (Carcinoma cell lines) 1
33999621 10.1021/acs.jmedchem.1c00230 Panel CNS (Carcinoma cell lines) 1
33999621 10.1021/acs.jmedchem.1c00230 Panel colon (Carcinoma cell lines) 1
33999621 10.1021/acs.jmedchem.1c00230 NSCLC 1

Data from ChEMBL 36 via Core Engine