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Compound Detail

CHEMBL840

4-CHLOROPHENYLBIGUANIDE
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N=C(N)NC(=N)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL840
Name 4-CHLOROPHENYLBIGUANIDE
Phase Preclinical
Structure Type MOL
InChI Key HTYFFCPFVMJTKM-UHFFFAOYSA-N
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

211.7
MW (Da)
1.17
ALogP
2
HBA
5
HBD
97.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H10ClN5
MW 211.66
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.90

Activity Summary

Ki 2 meas. best 6.7
EC50 1 meas. best 5.68
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 6.7 6.69 200.0 2
Trace amine-associated receptor 1
CHEMBL4908
 EC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 200.0 nM 6.7 Compound was tested for the inhibition of [3H]GR-65630 binding to 5-hydroxytrypt... 8831767
Serotonin 3 (5-HT3) receptor Ki = 210.0 nM 6.68 Binding affinity to 5-HT3 serotonin receptor in NG 108-15 neuroblastoma glioma c... 11412989
Trace amine-associated receptor 1 EC50 = 2100.0 nM 5.68 Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accum... 27823885

Literature References

PubMed DOI Target Context # Activities
27823885 10.1016/j.ejmech.2016.10.058 Trace amine-associated receptor 1 4
28477572 10.1016/j.ejmech.2017.04.070 Unchecked 3
28477572 10.1016/j.ejmech.2017.04.070 Influenza A virus 2
28477572 10.1016/j.ejmech.2017.04.070 MDCK 2
28477572 10.1016/j.ejmech.2017.04.070 Coxsackievirus B4 2
28477572 10.1016/j.ejmech.2017.04.070 Vesicular stomatitis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Respiratory syncytial virus 1
28477572 10.1016/j.ejmech.2017.04.070 Vero 1
28477572 10.1016/j.ejmech.2017.04.070 Yellow fever virus 1
28477572 10.1016/j.ejmech.2017.04.070 Punta Toro virus 1
28477572 10.1016/j.ejmech.2017.04.070 Sindbis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Mammalian orthoreovirus 1 1
28477572 10.1016/j.ejmech.2017.04.070 Human respirovirus 3 1
28477572 10.1016/j.ejmech.2017.04.070 HeLa 1
8831767 10.1021/jm9603936 Serotonin 3 (5-HT3) receptor 1
28477572 10.1016/j.ejmech.2017.04.070 Influenza B virus 1
27823885 10.1016/j.ejmech.2016.10.058 Unchecked 1
27823885 10.1016/j.ejmech.2016.10.058 Trace amine-associated receptor 5 1
16982193 10.1016/j.bmcl.2006.08.061 Integrin alpha-V/beta-3 1
11412989 10.1016/s0960-894x(01)00291-8 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine