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Compound Detail

CHEMBL192571

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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192571
Phase Preclinical
Structure Type MOL
InChI Key DWEHITNKTMMZBR-RUZDIDTESA-N
6
Targets
33
Activities
4
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

639.8
MW (Da)
5.86
ALogP
9
HBA
2
HBD
124.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H41N5O5S2
MW 639.84
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -1.30

Activity Summary

Ki 21 meas. best 9.1
EC50 9 meas. best 6.33
Kd 2 meas. best 6.34
IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-like protein 1
CHEMBL4625
 Ki 9.1 7.415 0.8 16
Unchecked
CHEMBL612545
 Ki 7.47 7.41 34.0 2
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 7.21 7.1833 62.0 3
Bcl-2-like protein 1
CHEMBL4625
 IC50 6.44 6.44 360.0 1
Bcl-2-like protein 2
CHEMBL4677
 Kd 6.34 6.34 459.0 1
Bcl-2-like protein 1
CHEMBL4625
 EC50 6.33 5.9833 470.0 3
Apoptosis regulator Bcl-2
CHEMBL4860
 EC50 5.66 5.186 2200.0 5
FL5.12
CHEMBL4296414
 EC50 5.29 5.29 5100.0 1
Albumin
CHEMBL3253
 Kd 4.87 4.87 13600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-like protein 1 Ki = 0.8 nM 9.1 Binding affinity to Bcl-xl 20925433
Bcl-2-like protein 1 Ki = 0.8 nM 9.1 Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization ass... 17256834
Bcl-2-like protein 1 Ki = 0.8 nM 9.1 Binding affinity to Bcl-XL by fluorescence polarization assay 16451081
Bcl-2-like protein 1 Ki = 6.3 nM 8.2 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bc... 21807512
Bcl-2-like protein 1 Ki = 24.0 nM 7.62 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512
Unchecked Ki = 34.0 nM 7.47 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512
Bcl-2-like protein 1 Ki = 34.0 nM 7.47 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512
Bcl-2-like protein 1 Ki = 41.0 nM 7.39 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512
Unchecked Ki = 45.0 nM 7.35 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512
Bcl-2-like protein 1 Ki = 47.0 nM 7.33 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512
Bcl-2-like protein 1 Ki = 51.0 nM 7.29 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512
Apoptosis regulator Bcl-2 Ki = 62.0 nM 7.21 Binding affinity to BCl2 20925433
Apoptosis regulator Bcl-2 Ki = 67.0 nM 7.17 Binding affinity to Bcl2 by fluorescence polarization assay 16451081
Apoptosis regulator Bcl-2 Ki = 67.0 nM 7.17 Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay 17256834
Bcl-2-like protein 1 Ki = 82.0 nM 7.09 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512
Bcl-2-like protein 1 Ki = 86.0 nM 7.07 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512
Bcl-2-like protein 1 Ki = 290.0 nM 6.54 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512
Bcl-2-like protein 1 IC50 = 360.0 nM 6.44 Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human ... 17256834
Bcl-2-like protein 1 Ki = 360.0 nM 6.44 Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay 16451081
Bcl-2-like protein 1 Ki = 390.0 nM 6.41 Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... 21807512

Literature References

PubMed DOI Target Context # Activities
21807512 10.1016/j.bmcl.2011.06.134 Bcl-2-like protein 1 13
17256834 10.1021/jm061152t Apoptosis regulator Bcl-2 9
16451081 10.1021/jm050754u Bcl-2-like protein 1 4
16451081 10.1021/jm050754u A549 3
17256834 10.1021/jm061152t Bcl-2-like protein 1 3
21807512 10.1016/j.bmcl.2011.06.134 Unchecked 2
16451081 10.1021/jm050754u Apoptosis regulator Bcl-2 1
16451081 10.1021/jm050754u Bcl-2-like protein 2 1
16451081 10.1021/jm050754u Induced myeloid leukemia cell differentiation protein Mcl-1 1
16451081 10.1021/jm050754u Albumin 1
17256834 10.1021/jm061152t FL5.12 1
20925433 10.1021/jm100189a Apoptosis regulator Bcl-2 1
20925433 10.1021/jm100189a Bcl-2-like protein 1 1
21807512 10.1016/j.bmcl.2011.06.134 Induced myeloid leukemia cell differentiation protein Mcl-1 homolog 1
21807512 10.1016/j.bmcl.2011.06.134 Bcl-2-related protein A1 1

Data from ChEMBL 36 via Core Engine