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Compound Detail

CHEMBL95904

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N#C/N=c1\sccn1Cc1cnc(Cl)c(N=[N+]=[N-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95904
Phase Preclinical
Structure Type MOL
InChI Key HIUPYXDRJFEBME-GDNBJRDFSA-N
2
Targets
24
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

291.7
MW (Da)
2.97
ALogP
6
HBA
0
HBD
102.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6ClN7S
MW 291.73
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.53

Activity Summary

Kd 20 meas. best 9.77
Ki 4 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.77 8.28 0.2 20
Unchecked
CHEMBL612545
 Ki 8.77 8.32 1.7 3
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.17 nM 9.77 Displacement of [3H]epibatidine from Aplysia californica AchBP V108M, M116L, Y19... 19459645
Unchecked Kd = 0.46 nM 9.34 Displacement of [3H]epibatidine from Aplysia californica AchBP V108M, M116L muta... 19459645
Unchecked Kd = 1.1 nM 8.96 Displacement of [3H]epibatidine from Aplysia californica AchBP V108M mutant expr... 19459645
Unchecked Kd = 1.6 nM 8.8 Displacement of [3H]epibatidine from Aplysia californica AchBP A107M, M116L muta... 19459645
Unchecked Kd = 1.7 nM 8.77 Displacement of [3H]epibatidine from wild type Aplysia californica AchBP express... 19459645
Unchecked Ki = 1.7 nM 8.77 Displacement of [3H]EPI from Aplysia AChBP expressed in HEK293S cells by scintil... 17485662
Unchecked Kd = 2.0 nM 8.7 Displacement of [3H]epibatidine from Aplysia californica AchBP S114M mutant expr... 19459645
Unchecked Kd = 2.3 nM 8.64 Displacement of [3H]epibatidine from Aplysia californica AchBP Y195F mutant expr... 19459645
Unchecked Ki = 2.3 nM 8.64 Displacement of [3H]ACE from Aplysia AChBP expressed in HEK293S cells by scintil... 17485662
Unchecked Kd = 3.0 nM 8.52 Displacement of [3H]epibatidine from Aplysia californica AchBP M116L,Y195F mutan... 19459645
Unchecked Kd = 3.0 nM 8.52 Displacement of [3H]epibatidine from Aplysia californica AchBP A107M mutant expr... 19459645
Unchecked Kd = 3.0 nM 8.52 Displacement of [3H]epibatidine from Aplysia californica AchBP S114M, M116L muta... 19459645
Unchecked Kd = 3.2 nM 8.49 Displacement of [3H]epibatidine from Aplysia californica AchBP I106M, M116L muta... 19459645
Unchecked Kd = 5.5 nM 8.26 Displacement of [3H]epibatidine from Aplysia californica AchBP I106M, M116L, Y19... 19459645
Unchecked Kd = 7.2 nM 8.14 Displacement of [3H]epibatidine from Aplysia californica AchBP S114M, M116L, Y19... 19459645
Unchecked Kd = 9.6 nM 8.02 Displacement of [3H]epibatidine from Aplysia californica AchBP M116L mutant expr... 19459645
Unchecked Kd = 17.0 nM 7.77 Displacement of [3H]epibatidine from Aplysia californica AchBP A107M, M116L, Y19... 19459645
Unchecked Kd = 19.0 nM 7.72 Displacement of [3H]epibatidine from Aplysia californica AchBP M116Y, Y195F muta... 19459645
Unchecked Kd = 27.0 nM 7.57 Displacement of [3H]epibatidine from Aplysia californica AchBP M116Y mutant expr... 19459645
Unchecked Ki = 28.0 nM 7.55 Potency to displace [3H]IMI binding to Nicotinic acetylcholine receptor from Dro... 12061885

Literature References

PubMed DOI Target Context # Activities
19459645 10.1021/jm900153c Unchecked 20
12061885 10.1021/jm010508s Unchecked 2
17485662 10.1073/pnas.0703309104 Unchecked 2
12061885 10.1021/jm010508s Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine