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Compound Detail

CHEMBL27006

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FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27006
Phase Preclinical
Structure Type MOL
InChI Key FCDRFVCGMLUYPG-ROUUACIJSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
5.73
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.66
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F6NO
MW 403.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.23

Activity Summary

IC50 13 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL4027
 IC50 9.1 9.1 0.8 1
Substance-P receptor
CHEMBL249
 IC50 9.06 9.018 0.9 10
Unchecked
CHEMBL612545
 IC50 6.12 6.115 760.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 0.8 nM 9.1 Antagonism of NK1 receptor in rat liver microsomes. -
Substance-P receptor IC50 = 0.87 nM 9.06 Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expr... -
Substance-P receptor IC50 = 0.87 nM 9.06 Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in ... 8627597
Substance-P receptor IC50 = 0.87 nM 9.06 Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cell... 34213340
Substance-P receptor IC50 = 1.0 nM 9.0 Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- ... -
Substance-P receptor IC50 = 1.0 nM 9.0 Binding affinity at human tachykinin receptor 1 by measuring its ability to disp... 9804702
Substance-P receptor IC50 = 1.0 nM 9.0 Compound was tested for the displacement of [ 1251] Substance P from hNK1 recept... -
Substance-P receptor IC50 = 1.0 nM 9.0 Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ova... 9873445
Substance-P receptor IC50 = 1.0 nM 9.0 Binding affinity for human NK1 receptor expressed in CHO cells -
Substance-P receptor IC50 = 1.0 nM 9.0 Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... 9733486
Substance-P receptor IC50 = 1.0 nM 9.0 Antagonist activity at NK1 receptor (unknown origin) 24075145
Unchecked IC50 = 760.0 nM 6.12 Inhibition of [3H]diltiazem binding to L-type calcium channel of rabbit skeletal... -
Unchecked IC50 = 780.0 nM 6.11 Inhibition of Calcium channel (unknown origin) 34213340

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1016/0960-894X(95)00220-N Substance-P receptor 2
- 10.1016/S0960-894X(01)80585-0 Substance-P receptor 1
34213340 10.1021/acs.jmedchem.1c00790 Unchecked 1
34213340 10.1021/acs.jmedchem.1c00790 No relevant target 1
34213340 10.1021/acs.jmedchem.1c00790 Substance-P receptor 1
- 10.6019/CHEMBL3301361 No relevant target 1
24075145 10.1016/j.bmc.2013.09.001 Substance-P receptor 1
19388677 10.1021/jm900023b Substance-P receptor 1
9733486 10.1021/jm9700171 Substance-P receptor 1
8627597 10.1021/jm950654w Substance-P receptor 1
9873445 10.1016/s0960-894x(98)00320-5 Substance-P receptor 1
- 10.1016/0960-894X(95)00009-I Neuromedin-K receptor 1
- 10.1016/0960-894X(95)00009-I Substance-K receptor 1
- 10.1016/0960-894X(95)00009-I Unchecked 1
- 10.1016/0960-894X(95)00009-I Substance-P receptor 1
- 10.1016/S0960-894X(01)80280-8 Substance-P receptor 1
9804702 10.1021/jm980376b Substance-P receptor 1
- 10.1016/S0960-894X(97)10118-4 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine