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Compound Detail

CHEMBL4228713

A-1211212
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CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228713
Name A-1211212
Phase Preclinical
Structure Type MOL
InChI Key CSBKUBOVPUXFLO-MAVVKCOWSA-N
7
Targets
18
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

896.5
MW (Da)
9.44
ALogP
11
HBA
3
HBD
172.0
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C47H54ClN7O7S
MW 896.51
Aromatic Rings 5
Heavy Atoms 63
NP-Likeness -0.94

Activity Summary

Ki 8 meas. best 11.0
IC50 6 meas. best 8.85
EC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 11.0 11.0 0.0 2
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 8.85 8.85 1.4 2
RS4-11
CHEMBL2366159
 EC50 8.22 8.22 6.0 2
Apoptosis regulator Bcl-2
CHEMBL4860
 EC50 8.22 8.22 6.0 1
MOLT-4
CHEMBL614177
 EC50 8.22 8.22 6.0 1
Bcl-2-like protein 1
CHEMBL4625
 Ki 7.85 7.85 14.0 2
Bcl-2-like protein 1
CHEMBL4625
 IC50 6.12 6.12 753.0 2
Bcl-2-like protein 2
CHEMBL4677
 Ki 6.07 6.07 852.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.83 5.83 1479.1 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.69 5.69 2050.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptosis regulator Bcl-2 Ki = 0.01 nM 11.0 TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay: TR-FRET (T... -
Apoptosis regulator Bcl-2 Ki = 0.01 nM 11.0 TBDTR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) Assay: The inh... -
Apoptosis regulator Bcl-2 IC50 = 1.4 nM 8.85 Time-resolved fluorescence energy transfer (TR-FRET) with BCL2 -
Apoptosis regulator Bcl-2 IC50 = 1.4 nM 8.85 Affinity Biochemical interaction (TR-FRET assay) EUB0000263b BCL2 -
RS4-11 EC50 = 6.0 nM 8.22 CellTiter-Glo Luminescent Cell Viability Assay with RS4-11 cells (BCL-2 dependen... -
Apoptosis regulator Bcl-2 EC50 = 6.0 nM 8.22 Affinity Phenotypic Cellular interaction (CellTiter-Glo Luminescent Cell Viabili... -
MOLT-4 EC50 = 6.0 nM 8.22 Antiproliferative activity against Bcl-2 dependent human MOLT-4 cells assessed a... 25787766
RS4-11 EC50 = 6.0 nM 8.22 Antiproliferative activity against human RS4:11 cells in presence of 10% human s... 28926247
Bcl-2-like protein 1 Ki = 14.0 nM 7.85 Inhibition of Bcl-xL (unknown origin) 28926247
Bcl-2-like protein 1 Ki = 14.0 nM 7.85 Binding affinity to Bcl-xl (unknown origin) assessed as dissociation constant in... 25787766
Bcl-2-like protein 1 IC50 = 753.0 nM 6.12 Time-resolved fluorescence energy transfer (TR-FRET) with BCL2L1 -
Bcl-2-like protein 1 IC50 = 753.0 nM 6.12 Selectivity interaction (TR-FRET assay) EUB0000263b BCL2L1 -
Bcl-2-like protein 2 Ki = 852.0 nM 6.07 Binding affinity to BCL-W (unknown origin) assessed as dissociation constant inc... 25787766
Sigma intracellular receptor 2 Ki = 1491.08 nM 5.83 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000263b TMEM97 -
Sigma intracellular receptor 2 Ki = 1479.11 nM 5.83 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 1491.08 nM 5.83 GPCRScan assay: inhibition of Sigma 2 -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2050.0 nM 5.69 Selectivity interaction (TR-FRET assay) EUB0000263b MCL1 -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2050.0 nM 5.69 Time-resolved fluorescence energy transfer (TR-FRET) with MCL1 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507310 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507310 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507310 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507310 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4507310 Unchecked 9
- 10.6019/CHEMBL4507310 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 HEK-293T 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507310 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507310 GABA-A receptor; anion channel 4
- 10.6019/CHEMBL4507310 Hepatocyte growth factor receptor 3
25787766 10.1126/scitranslmed.aaa4642 ADMET 3
- 10.6019/CHEMBL4507310 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507310 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507310 Muscarinic acetylcholine receptor M3 2

Data from ChEMBL 36 via Core Engine