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Compound Detail

CHEMBL3356793

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COc1cc2c3c(c4ccc(O)cc4c2cc1OC)CN1CCCC[C@@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356793
Phase Preclinical
Structure Type MOL
InChI Key QQVQWZFYCBFODR-CQSZACIVSA-N
35
Targets
40
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
4.63
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO3
MW 363.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.72

Activity Summary

IC50 40 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 9.15 8.875 0.7 2
Unchecked
CHEMBL612545
 IC50 9.0 8.755 1.0 4
KB
CHEMBL398
 IC50 8.92 8.92 1.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.85 8.62 1.4 2
A-375
CHEMBL613859
 IC50 8.8 8.8 1.6 1
HL60/MX2
CHEMBL4296431
 IC50 8.77 8.77 1.7 1
Bel-7402
CHEMBL614279
 IC50 8.77 8.77 1.7 1
HL-60
CHEMBL383
 IC50 8.74 8.74 1.8 1
MKN-45
CHEMBL614354
 IC50 8.68 8.68 2.1 1
786-0
CHEMBL613102
 IC50 8.68 8.68 2.1 1
SMMC-7721
CHEMBL613831
 IC50 8.68 8.68 2.1 1
Huh-7
CHEMBL614039
 IC50 8.68 8.68 2.1 1
BEL-7404 tumor cell line
CHEMBL614280
 IC50 8.68 8.68 2.1 1
MDA-MB-157
CHEMBL1075496
 IC50 8.68 8.68 2.1 1
T47D
CHEMBL614361
 IC50 8.68 8.68 2.1 1
BXPC-3
CHEMBL614530
 IC50 8.68 8.68 2.1 1
COLO 205
CHEMBL614561
 IC50 8.68 8.68 2.1 1
SGC-7901
CHEMBL614909
 IC50 8.68 8.68 2.1 1
SK-HEP1
CHEMBL614912
 IC50 8.68 8.68 2.1 1
SK-OV-3
CHEMBL614925
 IC50 8.68 8.68 2.1 1
SU-DHL-6
CHEMBL4296496
 IC50 8.68 8.68 2.1 1
Hep 3B2
CHEMBL4296437
 IC50 8.68 8.68 2.1 1
MDA-MB-231
CHEMBL400
 IC50 8.68 8.68 2.1 1
HeLa
CHEMBL399
 IC50 8.68 8.68 2.1 1
HepG2
CHEMBL395
 IC50 8.68 8.68 2.1 1
HCT-116
CHEMBL394
 IC50 8.68 8.68 2.1 1
PC-3
CHEMBL390
 IC50 8.68 8.68 2.1 1
MCF7
CHEMBL387
 IC50 8.68 8.68 2.1 1
U-118-MG
CHEMBL1075602
 IC50 8.68 8.68 2.1 1
SJRH30
CHEMBL1075575
 IC50 8.68 8.68 2.1 1
Detroit 562
CHEMBL1075432
 IC50 8.68 8.68 2.1 1
K562
CHEMBL385
 IC50 8.66 8.66 2.2 1
K562/Adr
CHEMBL4296449
 IC50 8.59 8.59 2.6 1
MRC5
CHEMBL614181
 IC50 8.59 8.59 2.6 1
L02
CHEMBL4296457
 IC50 8.57 8.57 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 0.7 nM 9.15 Antiproliferative activity against human A549 cells assessed as reduction in via... 28333459
Unchecked IC50 = 1.0 nM 9.0 Antiproliferative activity against human KB/VCR cells after 72 hrs by SRB assay 28333459
KB IC50 = 1.2 nM 8.92 Antiproliferative activity against human KB cells after 72 hrs by SRB assay 28333459
NON-PROTEIN TARGET IC50 = 1.4 nM 8.85 Antiproliferative activity against human HCT116 cells after 72 hrs by ATPlite as... 25499434
A-375 IC50 = 1.6 nM 8.8 Antiproliferative activity against human A375 cells after 72 hrs by ATPlite assa... 25499434
Bel-7402 IC50 = 1.7 nM 8.77 Antiproliferative activity against human Bel7402 cells assessed as reduction in ... 28333459
HL60/MX2 IC50 = 1.7 nM 8.77 Antiproliferative activity against human HL60/MX2 cells after 72 hrs by MTT assa... 28333459
HL-60 IC50 = 1.8 nM 8.74 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 28333459
SK-HEP1 IC50 = 2.1 nM 8.68 Antiproliferative activity against human SKHEP1 cells after 72 hrs by SRB assay 28333459
SMMC-7721 IC50 = 2.1 nM 8.68 Antiproliferative activity against human SMMC7721 cells after 72 hrs by SRB assa... 28333459
Unchecked IC50 = 2.1 nM 8.68 Antiproliferative activity against human Zip-177 cells after 72 hrs by SRB assay 28333459
BXPC-3 IC50 = 2.1 nM 8.68 Antiproliferative activity against human BxPC3 cells after 72 hrs by SRB assay 28333459
COLO 205 IC50 = 2.1 nM 8.68 Antiproliferative activity against human COLO205 cells after 72 hrs by SRB assay 28333459
HCT-116 IC50 = 2.1 nM 8.68 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 28333459
SU-DHL-6 IC50 = 2.1 nM 8.68 Antiproliferative activity against human SUDHL6 cells after 72 hrs by MTT assay 28333459
Detroit 562 IC50 = 2.1 nM 8.68 Antiproliferative activity against human Detroit 562 cells after 72 hrs by SRB a... 28333459
786-0 IC50 = 2.1 nM 8.68 Antiproliferative activity against human 786-O cells after 72 hrs by SRB assay 28333459
PC-3 IC50 = 2.1 nM 8.68 Antiproliferative activity against human PC3 cells after 72 hrs by SRB assay 28333459
SK-OV-3 IC50 = 2.1 nM 8.68 Antiproliferative activity against human SKOV3 cells after 72 hrs by SRB assay 28333459
HeLa IC50 = 2.1 nM 8.68 Antiproliferative activity against human HeLa cells after 72 hrs by SRB assay 28333459

Literature References

PubMed DOI Target Context # Activities
28333459 10.1021/acs.jmedchem.6b01502 Bel-7402 27
28333459 10.1021/acs.jmedchem.6b01502 Unchecked 12
28333459 10.1021/acs.jmedchem.6b01502 KB 3
28333459 10.1021/acs.jmedchem.6b01502 K562/Adr 3
28333459 10.1021/acs.jmedchem.6b01502 K562 2
28333459 10.1021/acs.jmedchem.6b01502 SMMC-7721 2
25499434 10.1016/j.bmcl.2014.11.086 NON-PROTEIN TARGET 2
28333459 10.1021/acs.jmedchem.6b01502 MRC5 1
28333459 10.1021/acs.jmedchem.6b01502 L02 1
28333459 10.1021/acs.jmedchem.6b01502 HL60/MX2 1
28333459 10.1021/acs.jmedchem.6b01502 HL-60 1
25499434 10.1016/j.bmcl.2014.11.086 A549 1
28333459 10.1021/acs.jmedchem.6b01502 MCF7 1
28333459 10.1021/acs.jmedchem.6b01502 MDA-MB-157 1
28333459 10.1021/acs.jmedchem.6b01502 MDA-MB-231 1
28333459 10.1021/acs.jmedchem.6b01502 T47D 1
28333459 10.1021/acs.jmedchem.6b01502 MKN-45 1
28333459 10.1021/acs.jmedchem.6b01502 A549 1
28333459 10.1021/acs.jmedchem.6b01502 BEL-7404 tumor cell line 1
28333459 10.1021/acs.jmedchem.6b01502 HepG2 1

Data from ChEMBL 36 via Core Engine