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Compound Detail

CHEMBL3084891

AMINOBENZTROPINE
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CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1N)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084891
Name AMINOBENZTROPINE
Phase Preclinical
Structure Type MOL
InChI Key KZFDKINRISJFCO-TWYXQDJOSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.00
ALogP
3
HBA
1
HBD
38.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O
MW 322.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.15

Activity Summary

IC50 7 meas. best 6.43
Ki 4 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.95 8.95 1.1 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.43 6.43 373.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.74 5.7367 1840.0 3
Plasmodium falciparum
CHEMBL364
 IC50 5.6 5.16 2511.9 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 1.12 nM 8.95 Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 ... 9083473
Sodium-dependent dopamine transporter IC50 = 373.0 nM 6.43 Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. 10479283
Sodium-dependent dopamine transporter IC50 = 373.0 nM 6.43 [3H]-Dopamine uptake inhibition in rat caudate putamen 9083473
Sodium-dependent dopamine transporter Ki = 1840.0 nM 5.74 Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... 10479283
Sodium-dependent dopamine transporter Ki = 1840.0 nM 5.74 Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat C... 9083473
Sodium-dependent dopamine transporter Ki = 1862.09 nM 5.73 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 5
18327252 10.1038/nchembio.78 Drosophila 4
9083473 10.1021/jm950782k Sodium-dependent dopamine transporter 3
10479283 10.1021/jm980701v Sodium-dependent dopamine transporter 2
9083473 10.1021/jm950782k Sodium-dependent serotonin transporter 1
9083473 10.1021/jm950782k Norepinephrine transporter 1
9083473 10.1021/jm950782k Muscarinic acetylcholine receptor M1 1
11063611 10.1021/jm990472s Sodium-dependent dopamine transporter 1
17417631 10.1038/nchembio873 Unchecked 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1

Data from ChEMBL 36 via Core Engine