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Compound Detail

CHEMBL330366

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COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330366
Phase Preclinical
Structure Type MOL
InChI Key WZMVQZJKOVPVGZ-XIFFEERXSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

640.6
MW (Da)
5.71
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H39Cl2N3O5
MW 640.61
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.65

Activity Summary

IC50 7 meas. best 8.52
Ki 3 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 9.52 9.52 0.3 1
Substance-K receptor
CHEMBL2327
 Ki 9.0 9.0 1.0 1
Histamine H1 receptor
CHEMBL231
 IC50 8.52 6.76 3.0 2
Substance-P receptor
CHEMBL249
 IC50 8.52 8.515 3.0 2
Substance-K receptor
CHEMBL2327
 IC50 8.1 8.09 8.0 2
Neuromedin-K receptor
CHEMBL3799
 IC50 7.68 7.68 21.0 1
Neuromedin-K receptor
CHEMBL4429
 Ki 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.3 nM 9.52 Binding affinity against human cloned Tachykinin receptor 1 expressed in MEL cel... 11591520
Substance-K receptor Ki = 1.0 nM 9.0 Binding affinity against human cloned Tachykinin receptor 2 expressed in MEL cel... 11591520
Substance-P receptor IC50 = 3.0 nM 8.52 Compound was evaluated for the antagonistic activity against NK1 receptor -
Histamine H1 receptor IC50 = 3.0 nM 8.52 Inhibitory concentration against histamine H1 receptor 16220969
Substance-P receptor IC50 = 3.11 nM 8.51 Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using ... -
Substance-K receptor IC50 = 8.0 nM 8.1 Compound was evaluated for the antagonistic activity against Tachykinin receptor... -
Substance-K receptor IC50 = 8.4 nM 8.08 Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodo... -
Neuromedin-K receptor IC50 = 21.0 nM 7.68 NK3 IC50 determined using [125I]bolton Hunter labeled eledoisin at NK3 receptors... -
Neuromedin-K receptor Ki = 200.0 nM 6.7 Binding affinity against human cloned Tachykinin receptor 3 expressed in MEL cel... 11591520
Histamine H1 receptor IC50 = 10000.0 nM 5.0 Compound was evaluated for the antagonistic activity against H1 receptor -

Literature References

PubMed DOI Target Context # Activities
11591520 10.1016/s0960-894x(01)00572-8 Substance-P receptor 4
11591520 10.1016/s0960-894x(01)00572-8 Substance-K receptor 4
- 10.1016/S0960-894X(97)10097-X Substance-P receptor 1
- 10.1016/S0960-894X(97)10097-X Substance-K receptor 1
- 10.1016/S0960-894X(97)10097-X Histamine H1 receptor 1
11591520 10.1016/s0960-894x(01)00572-8 Neuromedin-K receptor 1
- 10.1016/0960-894X(96)00148-5 Substance-P receptor 1
- 10.1016/0960-894X(96)00148-5 Substance-K receptor 1
- 10.1016/0960-894X(96)00148-5 Neuromedin-K receptor 1
16220969 10.1021/jm058225d Substance-P receptor 1
16220969 10.1021/jm058225d Histamine H1 receptor 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine