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Compound Detail

CHEMBL88915

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COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88915
Phase Preclinical
Structure Type MOL
InChI Key OVLMCLBVTLFJPW-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

326.2
MW (Da)
3.79
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17Cl2NO2
MW 326.22
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.20

Activity Summary

IC50 6 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.94 8.93 1.2 2
Sodium-dependent dopamine transporter
CHEMBL5032
 IC50 8.92 8.92 1.2 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.06 6.06 867.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1.16 nM 8.94 Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mu... 11472216
Sodium-dependent dopamine transporter IC50 = 1.2 nM 8.92 Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus ... 10206550
Sodium-dependent dopamine transporter IC50 = 1.2 nM 8.92 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (m... 10956207
Sodium-dependent serotonin transporter IC50 = 867.0 nM 6.06 Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolg... 10206550
Sodium-dependent serotonin transporter IC50 = 867.0 nM 6.06 Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus ... 10956207
Sodium-dependent serotonin transporter IC50 = 867.0 nM 6.06 Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Mac... 11472216

Literature References

PubMed DOI Target Context # Activities
10206550 10.1016/s0960-894x(99)00098-0 Sodium-dependent dopamine transporter 1
10206550 10.1016/s0960-894x(99)00098-0 Sodium-dependent serotonin transporter 1
10956207 10.1021/jm000191g Sodium-dependent dopamine transporter 1
10956207 10.1021/jm000191g Sodium-dependent serotonin transporter 1
10956207 10.1021/jm000191g Monoamine transporters; serotonin & dopamine 1
11472216 10.1021/jm0101242 Sodium-dependent dopamine transporter 1
11472216 10.1021/jm0101242 Sodium-dependent serotonin transporter 1
11472216 10.1021/jm0101242 Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine