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Compound Detail

CHEMBL441225

CP-99994
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COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441225
Name CP-99994
Phase Preclinical
Structure Type MOL
InChI Key DTQNEFOKTXXQKV-HKUYNNGSSA-N
3
Targets
28
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
3.28
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N2O
MW 296.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.32

Activity Summary

IC50 14 meas. best 9.77
Ki 11 meas. best 9.77
Kd 3 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 9.77 9.3658 0.2 12
Substance-P receptor
CHEMBL249
 Ki 9.77 9.42 0.2 9
Substance-P receptor
CHEMBL3942
 Ki 9.77 9.67 0.2 2
Substance-P receptor
CHEMBL249
 Kd 8.9 8.9 1.3 1
Substance-P receptor
CHEMBL3942
 IC50 8.54 8.54 2.9 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 94.0 mL.min-1.kg-1 Canis lupus familiaris
F 10.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 0.17 nM 9.77 Antagonist activity at NK1 receptor 21413804
Substance-P receptor Ki = 0.17 nM 9.77 In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using... 1282570
Substance-P receptor Ki = 0.17 nM 9.77 Evaluated for the binding affinity towards NK1 receptor in the striatal membrane... 7693945
Substance-P receptor Ki = 0.17 nM 9.77 In vitro inhibitory activity against human NK1 receptor was determined -
Substance-P receptor IC50 = 0.1698 nM 9.77 Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 ce... 9733486
Substance-P receptor IC50 = 0.2 nM 9.7 Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM... 7543579
Substance-P receptor Ki = 0.2512 nM 9.6 Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ov... 8544174
Substance-P receptor Ki = 0.2512 nM 9.6 In vitro binding affinity against human NK1 receptor expressed in CHO cells usin... -
Substance-P receptor Ki = 0.27 nM 9.57 Evaluated for the binding affinity towards NK1 receptor in the striatal membrane... 7693945
Substance-P receptor Ki = 0.3981 nM 9.4 Compound was evaluated for binding affinity towards neurokinin NK1 receptor. -
Substance-P receptor Ki = 0.3981 nM 9.4 Binding affinity was carried out with NK 1 receptors from U-373MG human astrocyt... -
Substance-P receptor Ki = 0.48 nM 9.32 In vitro binding affinity for the Tachykinin receptor 1 in human IM-9 cell using... 1282570
Substance-P receptor IC50 = 0.49 nM 9.31 Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance ... 9871670
Substance-P receptor IC50 = 0.5 nM 9.3 Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expr... 8709125
Substance-P receptor IC50 = 0.5 nM 9.3 Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was ... 7535362
Substance-P receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in ... 8627597
Substance-P receptor IC50 = 0.5 nM 9.3 Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- ... -
Substance-P receptor IC50 = 0.6 nM 9.22 Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ov... 15481976
Substance-P receptor IC50 = 0.6 nM 9.22 Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expr... -
Substance-P receptor IC50 = 0.63 nM 9.2 Displacement of [3H]substance P from NK1 human receptor expressed in IM9 cells 17967540

Literature References

PubMed DOI Target Context # Activities
7535362 10.1021/jm00006a012 Mustela putorius furo 8
9871670 10.1016/s0960-894x(98)00012-2 Cavia porcellus 4
1282570 10.1021/jm00104a018 Substance-P receptor 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
7543579 10.1021/jm00016a014 Cavia porcellus 2
8627597 10.1021/jm950654w No relevant target 2
8544174 10.1021/jm00026a005 Canis familiaris 2
8544174 10.1021/jm00026a005 Mustela putorius furo 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
8544174 10.1021/jm00026a005 Substance-P receptor 2
7693945 10.1021/jm00073a022 Substance-P receptor 2
- 10.1016/S0960-894X(96)00604-X Substance-K receptor 2
- 10.1016/S0960-894X(96)00604-X Substance-P receptor 2
- 10.1016/0960-894X(95)00481-8 Substance-P receptor 2
- 10.1016/0960-894X(95)00581-D Substance-P receptor 1
- 10.1016/0960-894X(95)00207-A Substance-P receptor 1
- 10.1016/S0960-894X(96)00604-X Neuromedin-K receptor 1
- 10.1016/S0960-894X(96)00604-X Cavia porcellus 1
- 10.1016/0960-894X(95)00009-I Substance-P receptor 1
- 10.1016/0960-894X(95)00220-N Substance-P receptor 1

Data from ChEMBL 36 via Core Engine