lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XDEQHYWMTHWMQF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.28, ALogP 3.85, HBA 5, HBD 1, PSA 89.36, QED 0.62
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): O=C1C=C(O)C(=O)c2ccccc21
InChIKey: CSFWPUWCSPOLJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.15, ALogP 1.51, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21
InChIKey: LJBKHCAHPZUGRD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.39, ALogP 4.08, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  10730 nM (pChEMBL 4.968999862670898)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Xenopus oocyte heterologically expressing alpha-1C subunit
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XDEQHYWMTHWMQF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 20888 nM (pChEMBL 4.679999828338623)
Descriptors: MW 306.28, ALogP 3.85, HBA 5, HBD 1, PSA 89.36, QED 0.62
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21
InChIKey: LJBKHCAHPZUGRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 305.39, ALogP 4.08, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 23408 nM (pChEMBL 4.630000114440918)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92600 nM (pChEMBL 4.0329999923706055)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Xenopus oocyte heterologically expressing alpha-1C subunit
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XDEQHYWMTHWMQF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 53150 nM (pChEMBL 4.269999980926514)
Descriptors: MW 306.28, ALogP 3.85, HBA 5, HBD 1, PSA 89.36, QED 0.62
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  5846 nM (pChEMBL 5.232999801635742)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA1199B harboring GrlA A116E mutant assessed as inhibition of ethidium bromide efflux after 5 mins by fluorometric method
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of 5-iodoacetamidofluorescein labeled SRC23 peptide CKENALLRYLLDKDD human androgen receptor AF2 site expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-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 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 1883.3 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-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 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2740.2 nM (pChEMBL 5.559999942779541)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-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 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-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 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-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 = 21517.9 nM (pChEMBL 4.670000076293945)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 13081.9 nM (pChEMBL 4.880000114440918)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-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 = 7461.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 = 7599.9 nM (pChEMBL 5.119999885559082)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-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 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2174.8 nM (pChEMBL 5.659999847412109)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-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 scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-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 (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 10447.9 nM (pChEMBL 4.980000019073486)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83