lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: FFUBTEITUNMMOK-FOCLMDBBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-VVR-AMC as substrate measured for 10 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Antagonist activity at human NR13 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against cell-free canine COX-2
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against cell-free canine COX-1
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9299.9 nM (pChEMBL 5.03000020980835)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65