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Compound Detail

CHEMBL182739

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OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(OCCN(CCCl)CCCl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182739
Phase Preclinical
Structure Type MOL
InChI Key SRZKWNZALGFBCW-UHFFFAOYSA-N
5
Targets
21
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

484.4
MW (Da)
5.78
ALogP
5
HBA
2
HBD
57.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27Cl2N3O2
MW 484.43
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.68

Activity Summary

IC50 21 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.49 8.049 3.2 10
MX1
CHEMBL613704
 IC50 8.46 8.46 3.5 3
HCT-116
CHEMBL394
 IC50 8.26 8.2425 5.5 4
A549
CHEMBL392
 IC50 8.25 8.25 5.6 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.12 7.82 7.5 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3.2 nM 8.49 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 18450456
CCRF-CEM IC50 = 3.33 nM 8.48 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 18450456
MX1 IC50 = 3.5 nM 8.46 Antiproliferative activity against human MX1 cell line 16759114
MX1 IC50 = 3.5 nM 8.46 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 18450456
MX1 IC50 = 3.5 nM 8.46 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 19124250
HCT-116 IC50 = 5.5 nM 8.26 Concentration required for growth inhibition of human HCT116 colon tumor cell li... 15324894
HCT-116 IC50 = 5.5 nM 8.26 Antiproliferative activity against human HCT116 cell line 16759114
HCT-116 IC50 = 5.5 nM 8.26 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 19124250
A549 IC50 = 5.6 nM 8.25 Concentration required for growth inhibition of human lung carcinoma cell line (... 15324894
A549 IC50 = 5.6 nM 8.25 Antiproliferative activity against human A549 cell line 16759114
HCT-116 IC50 = 6.5 nM 8.19 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 18450456
CCRF-CEM IC50 = 7.0 nM 8.15 Concentration required for growth inhibition of human lymphoblastic leukemic cel... 15324894
CCRF-CEM IC50 = 7.0 nM 8.15 Antiproliferative activity against human CCRF-CEM cell line 16759114
CCRF-CEM IC50 = 7.0 nM 8.15 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 19124250
NON-PROTEIN TARGET IC50 = 7.5 nM 8.12 Concentration required for growth inhibition of vinblastine resistant human lymp... 15324894
CCRF-CEM IC50 = 7.5 nM 8.12 Antiproliferative activity against human vinblastine resistant CCRF-CEM cell lin... 16759114
CCRF-CEM IC50 = 7.5 nM 8.12 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 19124250
CCRF-CEM IC50 = 12.8 nM 7.89 Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... 18450456
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Concentration required for growth inhibition of taxol resistant human lymphoblas... 15324894
CCRF-CEM IC50 = 34.0 nM 7.47 Antiproliferative activity against human taxol resistant CCRF-CEM cell line 16759114

Literature References

PubMed DOI Target Context # Activities
15324894 10.1016/j.bmcl.2004.06.080 Mus musculus 6
19124250 10.1016/j.bmc.2008.12.022 CCRF-CEM 5
18450456 10.1016/j.bmc.2008.04.024 CCRF-CEM 5
15324894 10.1016/j.bmcl.2004.06.080 ADMET 4
16759114 10.1021/jm060197r CCRF-CEM 3
15324894 10.1016/j.bmcl.2004.06.080 NON-PROTEIN TARGET 2
15324894 10.1016/j.bmcl.2004.06.080 HCT-116 1
15324894 10.1016/j.bmcl.2004.06.080 A549 1
16759114 10.1021/jm060197r A549 1
16759114 10.1021/jm060197r HCT-116 1
16759114 10.1021/jm060197r MX1 1
15324894 10.1016/j.bmcl.2004.06.080 CCRF-CEM 1
18450456 10.1016/j.bmc.2008.04.024 Mus musculus 1
18450456 10.1016/j.bmc.2008.04.024 MX1 1
18450456 10.1016/j.bmc.2008.04.024 HCT-116 1
19124250 10.1016/j.bmc.2008.12.022 MX1 1
19124250 10.1016/j.bmc.2008.12.022 HCT-116 1

Data from ChEMBL 36 via Core Engine