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Compound Detail

CHEMBL494161

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COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494161
Phase Preclinical
Structure Type MOL
InChI Key PAYROHWFGZADBR-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

474.3
MW (Da)
2.35
ALogP
8
HBA
4
HBD
122.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23IN4O4
MW 474.30
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.31

Activity Summary

IC50 4 meas. best 8.7
Ki 2 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL4824
 IC50 8.7 8.7 2.0 1
P2X purinoceptor 3
CHEMBL4824
 Ki 8.53 8.53 3.0 1
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 8.3 7.825 5.0 2
P2X purinoceptor 3
CHEMBL2998
 IC50 8.2 8.2 6.3 1
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 Ki 8.1 8.1 7.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 495.0 ng.hr.mL-1 Rattus norvegicus
AUC 237.0 ng.hr.mL-1 Rattus norvegicus
AUC 369.0 ng.hr.mL-1 Rattus norvegicus
CL 71.9 mg/min/kg Rattus norvegicus
CL 4.65 mg/min/kg Canis lupus familiaris
CL 42.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1168.04 nM Rattus norvegicus
Cmax 219.27 nM Rattus norvegicus
Cmax 248.79 nM Rattus norvegicus
F 48.0 % Rattus norvegicus
F 79.0 % Canis lupus familiaris
F 30.3 % Rattus norvegicus
Fu 0.074 - Rattus norvegicus
T1/2 1.07 hr Rattus norvegicus
T1/2 1.52 hr Rattus norvegicus
T1/2 3.88 hr Canis lupus familiaris
T1/2 1.1 hr Rattus norvegicus
Tmax 0.167 hr Rattus norvegicus
Tmax 0.833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 1.995 nM 8.7 Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR 19231178
P2X purinoceptor 3 Ki = 2.951 nM 8.53 Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed ... -
P2X2/P2X3 heterotrimeric receptor IC50 = 5.012 nM 8.3 Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR 19231178
P2X purinoceptor 3 IC50 = 6.3 nM 8.2 Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells 33540044
P2X2/P2X3 heterotrimeric receptor Ki = 7.943 nM 8.1 Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells asses... -
P2X2/P2X3 heterotrimeric receptor IC50 = 44.9 nM 7.35 Antagonist activity at human P2X2/3 receptor 33540044

Literature References

PubMed DOI Target Context # Activities
19231178 10.1016/j.bmcl.2009.01.097 Rattus norvegicus 10
- 10.6019/CHEMBL5303304 U2OS 6
33540044 10.1016/j.bmcl.2021.127833 ADMET 6
- 10.6019/CHEMBL5303304 Fibroblast 6
- 10.6019/CHEMBL5303304 HEK-293T 5
19231178 10.1016/j.bmcl.2009.01.097 Canis familiaris 3
- 10.6019/CHEMBL3301361 ADMET 2
33540044 10.1016/j.bmcl.2021.127833 Rattus norvegicus 2
19231178 10.1016/j.bmcl.2009.01.097 Caco-2 1
19231178 10.1016/j.bmcl.2009.01.097 P2X purinoceptor 3 1
19231178 10.1016/j.bmcl.2009.01.097 P2X2/P2X3 heterotrimeric receptor 1
33540044 10.1016/j.bmcl.2021.127833 P2X purinoceptor 3 1
33540044 10.1016/j.bmcl.2021.127833 P2X2/P2X3 heterotrimeric receptor 1
33540044 10.1016/j.bmcl.2021.127833 P2X purinoceptor 1 1
33540044 10.1016/j.bmcl.2021.127833 P2X purinoceptor 2 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
19231178 10.1016/j.bmcl.2009.01.097 P2X purinoceptor 7 1
19231178 10.1016/j.bmcl.2009.01.097 P2X purinoceptor 5 1
19231178 10.1016/j.bmcl.2009.01.097 P2X purinoceptor 4 1
19231178 10.1016/j.bmcl.2009.01.097 P2X purinoceptor 2 1

Data from ChEMBL 36 via Core Engine