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Compound Detail

CHEMBL60859

BMY-14802
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OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60859
Name BMY-14802
Phase Preclinical
Structure Type MOL
InChI Key ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
14
Targets
45
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.39
ALogP
5
HBA
1
HBD
52.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22F2N4O
MW 348.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.22

Activity Summary

IC50 29 meas. best 7.22
Ki 14 meas. best 7.15
Kd 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 Kd 10.0 9.96 0.1 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 7.22 6.966 60.0 5
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 7.15 6.8289 71.0 9
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.15 6.665 71.0 6
Sigma 2 receptor
CHEMBL613288
 Ki 7.02 7.02 96.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3465
 Ki 6.76 6.76 174.0 1
Sigma 2 receptor
CHEMBL613288
 IC50 6.64 6.64 230.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.58 6.58 265.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 6.5 6.4925 320.0 4
Unchecked
CHEMBL612545
 Ki 6.41 6.41 391.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.41 6.41 391.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2096671
 Ki 6.39 6.39 410.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.34 6.17 460.0 4
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 6.08 5.925 830.0 2
D(2) dopamine receptor
CHEMBL3427
 IC50 5.61 5.61 2431.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.47 5.47 3346.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 5.31 5.1933 4900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus Kd = 0.101 nM 10.0 Effect of chronic administration at a peroral dose of 30 mg/Kg qd for 29 days on... 1361578
Rattus norvegicus Kd = 0.121 nM 9.92 Effect of chronic administration at a peroral dose of 15 mg/Kg qd for 29 days on... 1361578
Sigma non-opioid intracellular receptor 1 IC50 = 60.0 nM 7.22 Compound was evaluated for the binding affinity towards Sigma receptor type 1 us... 7783132
Sigma non-opioid intracellular receptor 1 IC50 = 60.0 nM 7.22 Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine 7783131
Sigma non-opioid intracellular receptor 1 IC50 = 71.0 nM 7.15 Inhibition of specific binding of [125I]PIPAG to sigma receptor in Guinea pig br... 1469697
Sigma non-opioid intracellular receptor 1 Ki = 71.0 nM 7.15 Binding affinity against the sigma receptor from guinea pig brain using the radi... -
Sigma non-opioid intracellular receptor 1 IC50 = 83.0 nM 7.08 Inhibitory concentration against radioligand [3H](+)-NAN binding to haloperidol-... 1361578
Sigma 2 receptor Ki = 96.0 nM 7.02 Tested for [3H]DTG binding to sigma-2 receptor in NG108-15 cell membranes 7902870
Sigma non-opioid intracellular receptor 1 IC50 = 112.0 nM 6.95 In vitro binding affinity towards sigma receptor by the displacement of [3H]PPP ... -
Sigma non-opioid intracellular receptor 1 IC50 = 112.0 nM 6.95 Inhibitory concentration against radioligand [3H]3-PPP binding to haloperidol-se... 1361578
Sigma non-opioid intracellular receptor 1 IC50 = 112.0 nM 6.95 Displacement of (+)-[3H]-3-PPP from rat cortical sigma site 1361578
Sigma non-opioid intracellular receptor 1 IC50 = 120.0 nM 6.92 Inhibition of specific binding of [3H]DTG to sigma receptor in Guinea pig brain ... 1469697
Sigma non-opioid intracellular receptor 1 IC50 = 140.0 nM 6.85 Inhibitory concentration against radioligand [3H]DTG binding to haloperidol-sens... 1361578
Sigma non-opioid intracellular receptor 1 IC50 = 158.0 nM 6.8 Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid r... 10090790
Sigma non-opioid intracellular receptor 1 Ki = 164.0 nM 6.79 Binding affinity for Sigma opioid receptor type 2 in guinea pig brain homogenate... -
Sigma non-opioid intracellular receptor 1 Ki = 174.0 nM 6.76 In vitro binding affinity for the mouse sigma opioid receptor 1360026
Sigma non-opioid intracellular receptor 1 IC50 = 213.8 nM 6.67 The compound was tested for affinity towards sigma-3 receptor 7990111
Sigma non-opioid intracellular receptor 1 IC50 = 230.0 nM 6.64 Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as rad... 7783132
Sigma 2 receptor IC50 = 230.0 nM 6.64 Binding affinity towards sigma receptor binding site 2 using [3H]DTG of whole ra... 7783131
Sigma non-opioid intracellular receptor 1 Ki = 265.0 nM 6.58 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 18499305

Literature References

PubMed DOI Target Context # Activities
1361578 10.1021/jm00102a002 Rattus norvegicus 14
1361578 10.1021/jm00102a002 Sigma non-opioid intracellular receptor 1 6
1361578 10.1021/jm00102a002 Adrenergic receptor alpha-1 3
7783132 10.1021/jm00011a020 Sigma non-opioid intracellular receptor 1 3
11784148 10.1021/jm010992z Sigma non-opioid intracellular receptor 1 3
1360026 10.1021/jm00101a012 Rattus norvegicus 2
1361578 10.1021/jm00102a002 D(2) dopamine receptor 2
1361578 10.1021/jm00102a002 Mus musculus 2
7783131 10.1021/jm00011a019 Sigma non-opioid intracellular receptor 1 2
1469697 10.1021/jm00103a005 Sigma non-opioid intracellular receptor 1 2
18499305 10.1016/j.ejmech.2008.03.033 Unchecked 2
12383018 10.1021/jm020889p Sigma non-opioid intracellular receptor 1 2
1360026 10.1021/jm00101a012 Mus musculus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
1361578 10.1021/jm00102a002 5-hydroxytryptamine receptor 1A 2
- 10.1016/S0960-894X(00)80068-2 Sigma non-opioid intracellular receptor 1 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
12482441 10.1016/s0960-894x(02)00879-x Rattus norvegicus 2
- 10.1016/S0960-894X(01)80539-4 Sigma non-opioid intracellular receptor 1 1
- 10.1016/S0960-894X(01)80539-4 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine