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Compound Detail

CHEMBL314487

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CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314487
Phase Preclinical
Structure Type MOL
InChI Key NUGMNCLGYDTDOA-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
4.83
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.32
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 C26H27ClN4O2
MW 462.98
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.73

Activity Summary

IC50 13 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UV4
CHEMBL612800
 IC50 9.08 9.08 0.8 1
EMT6
CHEMBL614294
 IC50 9.01 9.01 1.0 1
SK-OV-3
CHEMBL614925
 IC50 8.73 8.36 1.9 3
Mammary carcinoma cell line
CHEMBL614763
 IC50 8.72 8.72 1.9 1
V79
CHEMBL614074
 IC50 8.59 8.59 2.6 1
HT-29
CHEMBL384
 IC50 8.46 8.38 3.5 2
CHO-AA8
CHEMBL614555
 IC50 8.39 8.39 4.1 1
WiDr
CHEMBL614647
 IC50 8.22 8.22 6.0 1
Ovarian cancer cell line
CHEMBL613895
 IC50 7.89 7.89 13.0 1
LNCaP
CHEMBL612518
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UV4 IC50 = 0.84 nM 9.08 The compound was tested for growth inhibition against UV4 tumor cell line(chines... 10464026
EMT6 IC50 = 0.98 nM 9.01 Tested for growth inhibition against EMT6 tumor cell line(murine mammary carcino... 10464026
SK-OV-3 IC50 = 1.86 nM 8.73 Tested for growth inhibition against SKOV3 tumor cell line(human ovarian). 10464026
Mammary carcinoma cell line IC50 = 1.9 nM 8.72 Cytotoxicity in non-NTR-expressing mouse mammary carcinoma cell line (EMT6). 12773049
V79 IC50 = 2.6 nM 8.59 Cytotoxicity in non-NTR-expressing Chinese hamster fibroblast (V79). 12773049
HT-29 IC50 = 3.5 nM 8.46 Cytotoxicity against human HT-29 cells in hypoxic condition after 4 hrs by sulfo... 19877646
CHO-AA8 IC50 = 4.1 nM 8.39 Tested for growth inhibition against AA8 tumor cell line(chinese hamster ovary). 10464026
HT-29 IC50 = 5.0 nM 8.3 Cytotoxicity against human HT-29 cells in oxic condition after 4 hrs by sulforho... 19877646
WiDr IC50 = 6.0 nM 8.22 Cytotoxicity in non-NTR-expressing human colon carcinoma cell line (WiDr). 12773049
SK-OV-3 IC50 = 6.6 nM 8.18 Cytotoxicity against human SKOV3 cells in hypoxic condition after 4 hrs by sulfo... 19877646
SK-OV-3 IC50 = 6.8 nM 8.17 Cytotoxicity against human SKOV3 cells in oxic condition after 4 hrs by sulforho... 19877646
Ovarian cancer cell line IC50 = 13.0 nM 7.89 Cytotoxicity in non-NTR-expressing human ovarian carcinoma cell line (SKOV). 12773049
LNCaP IC50 = 18.0 nM 7.75 Cytotoxicity against human LNCAP cells assessed as inhibition of cell proliferat... 25963825

Literature References

PubMed DOI Target Context # Activities
19877646 10.1021/jm901202b HT-29 3
19877646 10.1021/jm901202b SK-OV-3 3
12773049 10.1021/jm0205191 No relevant target 2
12773049 10.1021/jm0205191 Ovarian cancer cell line 2
12773049 10.1021/jm0205191 WiDr 2
12773049 10.1021/jm0205191 V79 2
12773049 10.1021/jm0205191 Mammary carcinoma cell line 2
10464026 10.1021/jm990136b CHO-AA8 1
10464026 10.1021/jm990136b UV4 1
10464026 10.1021/jm990136b EMT6 1
10464026 10.1021/jm990136b SK-OV-3 1
25963825 10.1016/j.bmc.2015.04.034 LNCaP 1

Data from ChEMBL 36 via Core Engine