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Compound Detail

CHEMBL3763325

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CN(C)Cc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O.Cl.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763325
Phase Preclinical
Structure Type MOL
InChI Key SPXUHLHBRAAPTD-QMCQXKLTSA-N
Parent Compound CHEMBL3765956
Active Moiety CHEMBL3765956
5
Targets
19
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
2.86
ALogP
6
HBA
3
HBD
76.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34Cl3N3O3
MW 530.92
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.07

Activity Summary

IC50 19 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.37 5.844 428.0 15
CCRF-CEM
CHEMBL382
 IC50 6.19 6.19 640.0 1
HT-29
CHEMBL384
 IC50 6.05 6.05 890.0 1
KM12
CHEMBL614709
 IC50 6.0 6.0 1000.0 1
L1210
CHEMBL386
 IC50 5.89 5.89 1280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 428.0 nM 6.37 Antiproliferative activity against human Molt4/C8 cells assessed as cell surviva... 26727215
CCRF-CEM IC50 = 640.0 nM 6.19 Antiproliferative activity against human CEM cells assessed as cell survival aft... 26727215
HT-29 IC50 = 890.0 nM 6.05 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 26727215
KM12 IC50 = 1000.0 nM 6.0 Cytotoxicity against human KM12 cells after 48 hrs by sulforhodamine B assay 26727215
NON-PROTEIN TARGET IC50 = 1050.0 nM 5.98 Cytotoxicity against human COLO205 cells after 48 hrs by sulforhodamine B assay 26727215
NON-PROTEIN TARGET IC50 = 1170.0 nM 5.93 Cytotoxicity against human leukemia cells assessed as reduction in cell viabilit... 26727215
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 26727215
NON-PROTEIN TARGET IC50 = 1260.0 nM 5.9 Cytotoxicity against human colon cancer cells assessed as reduction in cell viab... 26727215
NON-PROTEIN TARGET IC50 = 1260.0 nM 5.9 Cytotoxicity against human SW620 cells after 48 hrs by sulforhodamine B assay 26727215
L1210 IC50 = 1280.0 nM 5.89 Antiproliferative activity against mouse L1210 cells assessed as cell survival a... 26727215
NON-PROTEIN TARGET IC50 = 1380.0 nM 5.86 Cytotoxicity against human breast cancer cells assessed as reduction in cell via... 26727215
NON-PROTEIN TARGET IC50 = 1450.0 nM 5.84 Cytotoxicity against human prostate cancer cells assessed as reduction in cell v... 26727215
NON-PROTEIN TARGET IC50 = 1660.0 nM 5.78 Cytotoxicity against human CNS cancer cells assessed as reduction in cell viabil... 26727215
NON-PROTEIN TARGET IC50 = 1700.0 nM 5.77 Cytotoxicity against human renal cancer cells assessed as reduction in cell viab... 26727215
NON-PROTEIN TARGET IC50 = 1700.0 nM 5.77 Cytotoxicity against human HCC2998 cells after 48 hrs by sulforhodamine B assay 26727215
NON-PROTEIN TARGET IC50 = 2040.0 nM 5.69 Cytotoxicity against human melanoma cells assessed as reduction in cell viabilit... 26727215
NON-PROTEIN TARGET IC50 = 2190.0 nM 5.66 Cytotoxicity against human non-small cell lung cancer cells assessed as reductio... 26727215
NON-PROTEIN TARGET IC50 = 2190.0 nM 5.66 Cytotoxicity against human HCT15 cells after 48 hrs by sulforhodamine B assay 26727215
NON-PROTEIN TARGET IC50 = 2340.0 nM 5.63 Cytotoxicity against human ovarian cancer cells assessed as reduction in cell vi... 26727215

Literature References

PubMed DOI Target Context # Activities
26727215 10.1021/acs.jmedchem.5b01706 NON-PROTEIN TARGET 30
26727215 10.1021/acs.jmedchem.5b01706 HSC-2 7
26727215 10.1021/acs.jmedchem.5b01706 HL-60 5
28716495 10.1016/j.bmcl.2017.07.018 HCT-116 5
26727215 10.1021/acs.jmedchem.5b01706 ADMET 3
26727215 10.1021/acs.jmedchem.5b01706 HSC-3 3
26727215 10.1021/acs.jmedchem.5b01706 HSC-4 3
26727215 10.1021/acs.jmedchem.5b01706 HT-29 3
26727215 10.1021/acs.jmedchem.5b01706 KM12 3
26727215 10.1021/acs.jmedchem.5b01706 CCRF-CEM 2
26727215 10.1021/acs.jmedchem.5b01706 L1210 2
28716495 10.1016/j.bmcl.2017.07.018 Liver 2
26727215 10.1021/acs.jmedchem.5b01706 Cancer cell lines 1
28716495 10.1016/j.bmcl.2017.07.018 Unchecked 1
28716495 10.1016/j.bmcl.2017.07.018 CCD-841CoN 1

Data from ChEMBL 36 via Core Engine