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Compound Detail

CHEMBL3752911

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O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752911
Phase Preclinical
Structure Type MOL
InChI Key INAICWLVUAKEPB-QSTFCLMHSA-N
8
Targets
25
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
2.45
ALogP
5
HBA
1
HBD
56.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C19H19N3O2
MW 321.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.34

Activity Summary

Kd 16 meas. best 7.75
IC50 9 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Probable global transcription activator SNF2L2
CHEMBL2362979
 Kd 7.75 7.2967 18.0 3
Transcription activator BRG1
CHEMBL3085620
 Kd 7.68 6.6483 21.0 6
Protein polybromo-1
CHEMBL1795184
 Kd 7.6 7.0629 25.0 7
Transcription activator BRG1
CHEMBL3085620
 IC50 6.58 6.3867 263.3 3
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 6.36 6.36 440.0 1
Protein polybromo-1
CHEMBL1795184
 IC50 6.26 6.26 550.3 1
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 5.44 5.44 3600.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 IC50 5.4 5.4 4000.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 4.89 4.89 13000.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 IC50 4.75 4.75 18000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 250.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Probable global transcription activator SNF2L2 Kd = 18.0 nM 7.75 Binding affinity to human SMARCA2 (S1337 to Q1486 residues) expressed in bacteri... 35930799
Transcription activator BRG1 Kd = 21.0 nM 7.68 Binding affinity to human SMARCA4 (A1448 to S1575 residues) expressed in bacteri... 35930799
Protein polybromo-1 Kd = 25.0 nM 7.6 Binding affinity to human PBRM1 bromodomain 5 (S645 to D766 residues) expressed ... 35930799
Protein polybromo-1 Kd = 48.0 nM 7.32 Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB000... -
Protein polybromo-1 Kd = 48.0 nM 7.32 Inhibition of PB1 bromodomain-5 (unknown origin) by isothermal titration calorim... -
Protein polybromo-1 Kd = 48.0 nM 7.32 Binding affinity to PB1 bromodomain5 (unknown origin) by isothermal titration ca... 26572217
Protein polybromo-1 Kd = 48.0 nM 7.32 Binding affinity to His6-tagged human recombinant PB1 bromodomain isoform 5 expr... 27119626
Protein polybromo-1 Kd = 48.0 nM 7.32 Reverse ITC (compound as receptor). Domain start/stop: S613-D734 26702435
Probable global transcription activator SNF2L2 Kd = 81.0 nM 7.09 Binding affinity to SMARCA2 (unknown origin) 37523716
Probable global transcription activator SNF2L2 Kd = 89.0 nM 7.05 Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB000... -
Transcription activator BRG1 Kd = 89.0 nM 7.05 Reverse ITC (compound as receptor). Domain start/stop: L1451-E1580 26702435
Transcription activator BRG1 Kd = 89.0 nM 7.05 Binding affinity to His6-tagged human recombinant SMARCA4 bromodomain expressed ... 27119626
Transcription activator BRG1 Kd = 89.0 nM 7.05 Binding affinity to SMARCA4 (unknown origin) by isothermal titration calorimetri... 26572217
Transcription activator BRG1 Kd = 89.0 nM 7.05 Inhibition of SMARCA4 (unknown origin) by isothermal titration calorimetry -
Transcription activator BRG1 IC50 = 263.3 nM 6.58 Alphascreen assay. Binding to SMARCA4A (domain start/stop: L1451-E1580) by alpha... 26702435
Transcription activator BRG1 IC50 = 410.5 nM 6.39 Alphascreen assay. Binding to SMARCA4A (domain start/stop: L1451-E1580) by alpha... 26702435
Alpha-1A adrenergic receptor IC50 = 440.0 nM 6.36 Selectivity interaction (CEREP panel (cellular receptors and 30 other enzymes)) ... -
Protein polybromo-1 IC50 = 550.3 nM 6.26 Alphascreen assay. Binding to PB1A (domain start/stop: S613-D734) by alphascreen... 26702435
Transcription activator BRG1 IC50 = 648.1 nM 6.19 Alphascreen assay. Binding to SMARCA4A (domain start/stop: L1451-E1580) by alpha... 26702435
Alpha-1B adrenergic receptor IC50 = 3600.0 nM 5.44 Selectivity interaction (CEREP panel (cellular receptors and 30 other enzymes)) ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
26702435 10.1126/sciadv.1500723 Protein polybromo-1 11
26702435 10.1126/sciadv.1500723 Transcription activator BRG1 11
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4689842 Fibroblast 9
33216538 10.1021/acs.jmedchem.0c01242 Protein polybromo-1 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
27115555 10.1021/acs.jmedchem.6b00012 Protein polybromo-1 5
34863065 10.1016/j.bmc.2021.116533 Unchecked 4
27115555 10.1021/acs.jmedchem.6b00012 C2C12 4
33691794 10.1186/s13148-021-01037-1 A549 4
26702435 10.1126/sciadv.1500723 PH-interacting protein 4
33216538 10.1021/acs.jmedchem.0c01242 Unchecked 4
35930799 10.1021/acs.jmedchem.2c00662 Probable global transcription activator SNF2L2 3
26702435 10.1126/sciadv.1500723 Bromodomain-containing protein 4 3
26702435 10.1126/sciadv.1500723 ATPase family AAA domain-containing protein 2 3
27115555 10.1021/acs.jmedchem.6b00012 ADMET 3
35930799 10.1021/acs.jmedchem.2c00662 Transcription activator BRG1 3

Data from ChEMBL 36 via Core Engine