lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity of Compound of Dopamine receptor D2S
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity of Compound of Dopamine receptor D2S
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-LEJRBOCMSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 using fluorogenic HDAC substrate class 2a measured after 30 mins by fluorimetry assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1
InChIKey: BYRRVQLSJUPHPO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.36, ALogP 3.33, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIKey: VJJZJBUCDWKPLC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was tested on low Affinity Site of Dopamine receptor D3
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was tested on low Affinity Site of Dopamine receptor D3
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-LEJRBOCMSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 using fluorogenic HDAC substrate measured after 45 mins by fluorimetry assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 94800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to IP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIKey: VJJZJBUCDWKPLC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding Affinity was tested on low Affinity Site of Dopamine receptor D4.4
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding Affinity was tested on low Affinity Site of Dopamine receptor D4.4
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIKey: VJJZJBUCDWKPLC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding Affinity was tested on low Affinity Site of Bovine dopamine receptor D2. Tested for ability to displace the radioligand [3H]spiperone at the binding site.
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding Affinity was tested on low Affinity Site of Bovine dopamine receptor D2. Tested for ability to displace the radioligand [3H]spiperone at the binding site.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to FP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIKey: VJJZJBUCDWKPLC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was tested on relative proportion of High Affinity Site of Dopamine receptor D2L
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was tested on relative proportion of High Affinity Site of Dopamine receptor D2L
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 920.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was tested on relative proportion of High Affinity Site of Dopamine receptor D2S
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was tested on relative proportion of High Affinity Site of Dopamine receptor D2S
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor in presence of HSA
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was tested on relative proportion of High Affinity Site of Dopamine receptor D3
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was tested on relative proportion of High Affinity Site of Dopamine receptor D3
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding Affinity was tested on relative proportion of High Affinity Site of Dopamine receptor D4.4
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding Affinity was tested on relative proportion of High Affinity Site of Dopamine receptor D4.4
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum Enoyl-ACP reductase using crotonyl-CoA as substrate peincubated for 5 mins measured after 10 mins of substrate addition by UV-vis spectrophotometry
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding Affinity was tested on relative proportion of high Affinity Site of Bovine dopamine receptor D2. Tested for ability to displace the radioligand [3H]-Spiperone at the binding site.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding Affinity was tested on relative proportion of high Affinity Site of Bovine dopamine receptor D2. Tested for ability to displace the radioligand [3H]spiperone at the binding site.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  30340 nM (pChEMBL 4.51800012588501)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was determined in the presence of 100 micro M Gpp(NH)p for decoupling of the ternary complex of Compound to Dopamine receptor D2L
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was determined in the presence of 100 micro M Gpp(NH)p for decoupling of the ternary complex of Compound to Dopamine receptor D2L
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to human MMP-1 catalytic domain (100 to 269 residues) expressed in Escherichia coli BL21 Star (DE3) by SPR analysis
Measurement: Kd = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was determined in the presence of 100 micro M Gpp(NH)p for decoupling of the ternary complex of Compound to Dopamine receptor D2S
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was determined in the presence of 100 micro M Gpp(NH)p for decoupling of the ternary complex of Compound to Dopamine receptor D2S
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was determined in the presence of 100 micro M Gpp(NH)p for decoupling of the ternary complex of Compound to Dopamine receptor D3
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Affinity was determined in the presence of 100 micro M Gpp(NH)p for decoupling of the ternary complex of Compound to Dopamine receptor D3
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding Affinity was determined for decoupling of the ternary complex of Compound to Bovine dopamine receptor D2. Tested for ability to displace the radioligand [3H]spiperone at the binding site.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding Affinity was determined for decoupling of the ternary complex of Compound to Bovine dopamine receptor D1. Tested for ability to displace the radioligand [3H]spiperone at the binding site.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dissociation constant of compound on one-site model Dopamine receptor D2L
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dissociation constant of compound on one-site model Dopamine receptor D2L
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dissociation constant of compound on one-site model Dopamine receptor D2S
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dissociation constant of compound on one-site model Dopamine receptor D2S
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Dissociation constant of compound on one-site model Dopamine receptor D3
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Dissociation constant of compound on one-site model Human Dopamine receptor D3
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Dissociation constant of compound on one-site model Dopamine receptor D4.4
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Dissociation constant of compound on one-site model Dopamine receptor D4.4
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Dissociation constant of compound on one-site model Bovine dopamine receptor D2. Tested for ability to displace the radioligand [3H]spiperone at the binding site.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Dissociation constant of compound on one-site model Bovine dopamine receptor D2. Tested for ability to displace the radioligand [3H]spiperone at the binding site.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells by [3H]thymidine incorporation assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human wild type D3 receptor expressed in human HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 D3.32E mutant receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 F6.51W mutant receptor expressed in human HEK293 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72