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Compound Detail

CHEMBL45575

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CN(C)CCNC(=O)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45575
Phase Preclinical
Structure Type MOL
InChI Key KHXWXJZPAQGKDJ-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

422.3
MW (Da)
2.08
ALogP
7
HBA
1
HBD
121.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21Cl2N5O5
MW 422.27
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

IC50 14 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.51 4.935 3100.0 2
EMT6
CHEMBL614294
 IC50 4.46 4.335 35000.0 2
WiDr
CHEMBL614647
 IC50 4.21 4.195 62000.0 2
ADMET
CHEMBL612558
 IC50 4.17 4.17 68000.0 1
V79
CHEMBL614074
 IC50 4.09 4.07 81000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3100.0 nM 5.51 Aerobic cytotoxic activity was evaluated by the growth inhibition of UV4 aerobic... 9873426
EMT6 IC50 = 35000.0 nM 4.46 Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs 17326614
NON-PROTEIN TARGET IC50 = 44000.0 nM 4.36 Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs 17326614
EMT6 IC50 = 62000.0 nM 4.21 Antiproliferative activity against mouse wild type EMT6 NTR-ve cells after 18 hr... 17326614
WiDr IC50 = 62000.0 nM 4.21 Antiproliferative activity against human wild type WiDr NTR-ve cells after 18 hr... 17326614
WiDr IC50 = 66000.0 nM 4.18 Antiproliferative activity against human WiDr NTRneo cells after 18 hrs 17326614
ADMET IC50 = 68000.0 nM 4.17 Growth inhibition of aerobic chinese hamster ovary fibroblast UV4 cells using an... 1507207
V79 IC50 = 81000.0 nM 4.09 Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr... 17326614
V79 IC50 = 89000.0 nM 4.05 Antiproliferative activity against chinese hamster wild-type V79 NTR-ve cells af... 17326614

Literature References

PubMed DOI Target Context # Activities
8691449 10.1021/jm960057p Unchecked 4
1507207 10.1021/jm00095a018 ADMET 4
17326614 10.1021/jm061062o WiDr 3
17326614 10.1021/jm061062o EMT6 3
17326614 10.1021/jm061062o V79 3
8035424 10.1021/jm00040a009 NON-PROTEIN TARGET 2
17326614 10.1021/jm061062o No relevant target 2
17326614 10.1021/jm061062o NON-PROTEIN TARGET 2
8035424 10.1021/jm00040a009 UV4 2
8691449 10.1021/jm960057p CHO-AA8 2
9873426 10.1016/s0960-894x(98)00305-9 NON-PROTEIN TARGET 2
8035424 10.1021/jm00040a009 CHO-AA8 1
8691449 10.1021/jm960057p UV4 1
8035424 10.1021/jm00040a009 No relevant target 1
9873426 10.1016/s0960-894x(98)00305-9 SK-OV-3 1
17326614 10.1021/jm061062o Unchecked 1
9873426 10.1016/s0960-894x(98)00305-9 ADMET 1
1507207 10.1021/jm00095a018 Unchecked 1

Data from ChEMBL 36 via Core Engine