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Compound Detail

CHEMBL11458

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CCC(C)(C)/N=C(\NC#N)Nc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11458
Phase Preclinical
Structure Type MOL
InChI Key HKZNADVVGXKQDL-UHFFFAOYSA-N
6
Targets
15
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
2.11
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H17N5
MW 231.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.34

Activity Summary

EC50 10 meas. best 7.66
IC50 3 meas. best 8.7
Ki 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 8.7 7.8867 2.0 3
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 7.66 7.36 21.9 3
Sulfonylurea receptor 2, Kir6.2
CHEMBL2095198
 EC50 7.66 7.3367 21.9 3
Sulfonylurea receptor 2, Kir6.2
CHEMBL2095198
 Ki 7.57 7.57 27.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.85 6.85 140.0 1
ATP-binding cassette sub-family C member 9
CHEMBL1971
 EC50 6.64 6.64 230.0 1
Unchecked
CHEMBL612545
 EC50 6.21 5.215 620.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1.995 nM 8.7 Concentration required to cause 50% inhibition of spontaneous activity in rat po... 1613756
Rattus norvegicus IC50 = 4.4 nM 8.36 Inhibitory concentration against methoxamine-induced contractions in rat aorta 9464357
Sulfonylurea receptors; K-ATP channels EC50 = 21.88 nM 7.66 Evaluated for K-ATP activity as in vitro bladder relaxation in spontaneous Landr... 15163196
Sulfonylurea receptor 2, Kir6.2 EC50 = 21.88 nM 7.66 Activity against pig bladder KATP channel opening assessed as ability to relax s... 17154517
Sulfonylurea receptor 2, Kir6.2 Ki = 27.0 nM 7.57 Binding affinity was determined by displacement of [3H]P1075 from its binding si... 9464357
Sulfonylurea receptors; K-ATP channels EC50 = 44.67 nM 7.35 Evaluated for K-ATP activity in terms of change in membrane potential through gu... 15163196
Sulfonylurea receptor 2, Kir6.2 EC50 = 52.48 nM 7.28 Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cel... 17154517
Sulfonylurea receptors; K-ATP channels EC50 = 85.11 nM 7.07 Evaluated for K-ATP activity in terms of stable twitch response through field-st... 15163196
Sulfonylurea receptor 2, Kir6.2 EC50 = 85.11 nM 7.07 Activity against pig bladder KATP channel opening assessed as ability to relax f... 17154517
NON-PROTEIN TARGET EC50 = 140.0 nM 6.85 Vasorelaxant activity in rat bladder assessed as inhibition of carbachol-induced... 19101153
ATP-binding cassette sub-family C member 9 EC50 = 230.0 nM 6.64 Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 ce... 19101153
Rattus norvegicus IC50 = 250.0 nM 6.6 In vitro ability to relax phenylephrine contracted rat aorta rings 11425552
Unchecked EC50 = 620.0 nM 6.21 Channel opening activity at SUR2A/Kir6.2 potassium ATP channel in african green ... 19101153
Unchecked EC50 = 60500.0 nM 4.22 Channel opening activity at SUR1/Kir6.2 potassium ATP channel in mouse beta-TC6 ... 19101153

Literature References

PubMed DOI Target Context # Activities
691003 10.1021/jm00206a011 Rattus norvegicus 12
691003 10.1021/jm00206a011 Canis familiaris 8
- 10.6019/CHEMBL5303304 HEK-293T 8
17154517 10.1021/jm060549u Sulfonylurea receptor 2, Kir6.2 6
- 10.6019/CHEMBL5303304 U2OS 4
19101153 10.1016/j.bmc.2008.11.055 Unchecked 4
15163196 10.1021/jm030356w Sulfonylurea receptors; K-ATP channels 3
1613756 10.1021/jm00090a025 Rattus norvegicus 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
9464357 10.1021/jm970762d Rattus norvegicus 2
9464357 10.1021/jm970762d Sulfonylurea receptor 2, Kir6.2 2
1613756 10.1021/jm00090a025 No relevant target 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
8336339 10.1021/jm00066a009 Unchecked 1
8336339 10.1021/jm00066a009 Rattus norvegicus 1
14971888 10.1021/jm030291x Mitochondrial complex V; ATP synthase 1
19101153 10.1016/j.bmc.2008.11.055 ATP-binding cassette sub-family C member 9 1
11425552 10.1016/s0960-894x(01)00297-9 Rattus norvegicus 1
7359512 10.1021/jm00175a005 Rattus norvegicus 1
19595602 10.1016/j.bmc.2009.06.028 Heart 1

Data from ChEMBL 36 via Core Engine