lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-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 = 23579.8 nM (pChEMBL 4.630000114440918)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of elastase in human neutrophil using MeOSuc-AAPV-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-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 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-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 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibitory activity against rat intestinal maltase using disaccharide
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-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 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor assessed as cAMP level by cell based assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of elastase in human neutrophil using N-(OMe-succinyl)-Ala-Ala-Pro-Val-p-nitroanilide as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30s for 30 mins by absorbance based analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-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 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibitory activity against beta-Glucosidase from sweet almond
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-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 = 1779.9 nM (pChEMBL 5.75)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-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 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-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 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-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 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory activity against beta-Glucosidase from Caldocellum saccharolyticum
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-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 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-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 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-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 = 20266.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-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 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-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 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-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 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-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 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Trehalase (SINGLE PROTEIN), Homo sapiens
UniProt: O43280
Assay: Inhibitory activity against trehalase from porcine kidney
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-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 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-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 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human HTR5A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-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 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-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 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-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 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-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 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-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 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P27034
Assay: Inhibition of Agrobacterium sp. beta-glucosidase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-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 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-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 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-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 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-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 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-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 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-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 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Geobacillus stearothermophilus
UniProt: P94451
Assay: Inhibition of alpha glucosidase from bacillus stearothermophilus
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-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 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-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 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-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 = 168.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-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 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-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 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-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 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-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 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-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 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibition of Caldocellum saccharolyticum beta-glucosidase assessed as D-glucose release after 30 mins by Glucose B-test
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-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 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-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 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-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 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-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 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-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 = 131.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha glucosidase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-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 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-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 = 15134.8 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-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 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-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 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of human GBA2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27