lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: OIUXUISHRLJKGO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1)c1ccco1
InChIKey: IFMBFHZZIVZGTG-UFFVCSGVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 464.11, ALogP 5.51, HBA 4, HBD 2, PSA 74.83, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: AKPWXMAPOSKZGT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.76, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccn3C)sc2c1
InChIKey: MEKTUIXWLTWRRE-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.43, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Fc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: IHOGSMOPGCAFJK-IZZDOVSWSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: OIUXUISHRLJKGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1)c1ccco1
InChIKey: IFMBFHZZIVZGTG-UFFVCSGVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without 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), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.11, ALogP 5.51, HBA 4, HBD 2, PSA 74.83, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: AKPWXMAPOSKZGT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 291.76, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccn3C)sc2c1
InChIKey: MEKTUIXWLTWRRE-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 313.43, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: OIUXUISHRLJKGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1)c1ccco1
InChIKey: IFMBFHZZIVZGTG-UFFVCSGVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 464.11, ALogP 5.51, HBA 4, HBD 2, PSA 74.83, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1)c1ccco1
InChIKey: IFMBFHZZIVZGTG-UFFVCSGVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.11, ALogP 5.51, HBA 4, HBD 2, PSA 74.83, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-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 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-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 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule 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 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: LDDVZIKVICTNPY-DHRITJCHSA-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 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)NCCCC(=O)O
InChIKey: SRPNQDXRVRCTNK-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 187.24, ALogP 1.01, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): Clc1cccc(CNc2ncnc3[nH]cnc23)c1
InChIKey: FXGQGYBMZKLBKX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 259.7, ALogP 2.62, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1
InChIKey: KCVMRCBFSCVBTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.58, ALogP 5.88, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: FJLLCFOEVGFGGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.3, ALogP 3.38, HBA 4, HBD 1, PSA 85.23, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C)c1C
InChIKey: GWAMSPSBBZHZRN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.33, ALogP 3.39, HBA 5, HBD 0, PSA 74.37, QED 0.49
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(-c2ccccc2)c1C
InChIKey: FSSQIHUVFUXSIC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 4.85, HBA 5, HBD 0, PSA 74.37, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: CSRPJQSEAQGGNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.91, HBA 5, HBD 0, PSA 74.37, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C
InChIKey: WVFUTQGXQMYXGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 5.44, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CCc2ccccc2)c1C
InChIKey: YISCUJVWOCQXGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 5.1, HBA 5, HBD 0, PSA 74.37, QED 0.32
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C(=O)c2ccccc2)c1C
InChIKey: MVNIYTMIQYQCPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 4.55, HBA 6, HBD 0, PSA 91.44, QED 0.36
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(S(=O)(=O)c2ccccc2)c1C
InChIKey: HGLOBLYGOSCYIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.47, ALogP 4.09, HBA 7, HBD 0, PSA 108.51, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: LXWRILRNBOXLJS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 4.52, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: QCONXDTVGZBBCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 4.43, HBA 4, HBD 1, PSA 85.37, QED 0.54
Compound (SMILES): Cc1c(CO)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: GGFDZIYIMIQGQP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 4.22, HBA 4, HBD 1, PSA 68.3, QED 0.56
Compound (SMILES): CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: PWYQJOKDOYINBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 4.93, HBA 4, HBD 0, PSA 65.14, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: CVDJDRAWVYKTHO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 4.73, HBA 3, HBD 0, PSA 48.07, QED 0.52
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C
InChIKey: IMCAVVBMLNWDHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 4.61, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: JUXWNWZQJCZNMT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 4.48, HBA 4, HBD 0, PSA 55.02, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccccc2)c1C
InChIKey: QHWMJSSCJIDRQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.41, ALogP 5.5, HBA 4, HBD 0, PSA 55.02, QED 0.53
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1
InChIKey: ADPDINVHVCYFSE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 4.56, HBA 3, HBD 0, PSA 52.51, QED 0.71
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cccnc1
InChIKey: JPZKWDFVGUHCCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.38, ALogP 3.96, HBA 4, HBD 0, PSA 65.4, QED 0.73
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1
InChIKey: DPXPYXUNICXZGV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 4.61, HBA 4, HBD 0, PSA 65.4, QED 0.65
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cncc(CO)c1
InChIKey: RIFOOQKXMRKWKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 3.45, HBA 5, HBD 1, PSA 85.63, QED 0.79
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIKey: IZCIDCXQRIZGGM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.85, ALogP 4.1, HBA 5, HBD 1, PSA 85.63, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(C#N)cc2)c(C#N)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: HXNGLJMNMVEDSS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: PGVYHCQLTIGGKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88275
Assay: Agonist activity at rat PPARgamma
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): COCCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ADRZQEOBUFIYAZ-LJQANCHMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 401.57, ALogP 4.19, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1C
InChIKey: FDDOLFDMTDIZNX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 508.26, ALogP 4.56, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: PXYUUQSMMYUYSP-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 315.42, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: CUMDJLVCVBQTKA-YSSOQSIOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1
InChIKey: YPQYVVMLRSSTFW-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.19, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O
InChIKey: MUMVNZHARHFSLP-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79227
Assay: Inhibition of rabbit MMP-12
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.51, ALogP 4.1, HBA 6, HBD 2, PSA 109.5, QED 0.48
Compound (SMILES): CS(=O)(=O)CCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: QEWJHGKQGHFKCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.55, ALogP 3.21, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCO3)nc3ccccc32)cc1C
InChIKey: LXOHJARDVFSOPS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 321.42, ALogP 3.36, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: MCVGJQYUOLRXOM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.47, ALogP 3.77, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(-c3ccco3)cc2n1
InChIKey: UBEJREHBDACTGD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat H4R
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 295.35, ALogP 1.88, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCCOC1)NCC3
InChIKey: OVDCCBDDPCBOAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2)NO
InChIKey: PTSASYUIHCGRFT-VQHVLOKHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.45, ALogP 3.21, HBA 5, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): NC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: DZFFBPVWOUUHPX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.44, ALogP 2.48, HBA 6, HBD 2, PSA 94.47, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: JNNQSTULXLHQBB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 368.46, ALogP 2.74, HBA 6, HBD 2, PSA 80.48, QED 0.74
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C)cc3)sc12
InChIKey: YGCHDCFSEVMWGM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 297.38, ALogP 3.21, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(OC(F)(F)F)cc3)sc12
InChIKey: ZYYHYWCLONWJSJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 367.35, ALogP 3.8, HBA 5, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C(C)(C)C#N)cc3)sc12
InChIKey: XISWHQQHCZRLLC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 350.45, ALogP 3.71, HBA 5, HBD 2, PSA 91.8, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: FVVCSMCEMMLEGG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 418.54, ALogP 2.98, HBA 6, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): COCCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: PYAGKUPDMHSDNB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 462.6, ALogP 3, HBA 7, HBD 3, PSA 123.41, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: NBIYPVUMBLBZST-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 475.64, ALogP 2.91, HBA 7, HBD 3, PSA 117.42, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCN4CCCCC4)c3s2)cc1
InChIKey: LBLDKNCNFRSBBM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.71, ALogP 3.84, HBA 7, HBD 3, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCN4CCOCC4)c3s2)cc1
InChIKey: ILYLHLOBPWMKMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC assessed as inhibition of TPO-stimulated STAT5 phosphorylation preincubated for 30 mins prior to TPO challenge measured after 15 mins by intracellular phosflow staining
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 517.68, ALogP 2.68, HBA 8, HBD 3, PSA 126.65, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCCN4CCOCC4)c3s2)cc1
InChIKey: DDQMAQPUXCDQSZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TEL-fused TYK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 531.7, ALogP 3.07, HBA 8, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: CAIGVNVLJGDZSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of human MST2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.86, ALogP 4.26, HBA 4, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1
InChIKey: LIPNXDIBECKOMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 30 mins prior to substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.98, ALogP 5.25, HBA 5, HBD 1, PSA 61.61, QED 0.41
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1
InChIKey: KCVMRCBFSCVBTH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.58, ALogP 5.88, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): COCCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ADRZQEOBUFIYAZ-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 401.57, ALogP 4.19, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1C
InChIKey: FDDOLFDMTDIZNX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.26, ALogP 4.56, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: PXYUUQSMMYUYSP-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-express assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.42, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: CUMDJLVCVBQTKA-YSSOQSIOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1
InChIKey: YPQYVVMLRSSTFW-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-express assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.47, ALogP 3.19, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O
InChIKey: MUMVNZHARHFSLP-SFHVURJKSA-N
Target: Matrix metalloproteinase-12 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A9X4R8
Assay: Inhibition of dog MMP-12
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.51, ALogP 4.1, HBA 6, HBD 2, PSA 109.5, QED 0.48
Compound (SMILES): CS(=O)(=O)CCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: QEWJHGKQGHFKCH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.55, ALogP 3.21, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCO3)nc3ccccc32)cc1C
InChIKey: LXOHJARDVFSOPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by whole cell patch clamp electrophysiology
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 321.42, ALogP 3.36, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: MCVGJQYUOLRXOM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 323.47, ALogP 3.77, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(-c3ccco3)cc2n1
InChIKey: UBEJREHBDACTGD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70174
Assay: Displacement of [3H]histamine from mouse H1R
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.35, ALogP 1.88, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCCOC1)NCC3
InChIKey: OVDCCBDDPCBOAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human 5HT6 receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2)NO
InChIKey: PTSASYUIHCGRFT-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel transfected in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 392.45, ALogP 3.21, HBA 5, HBD 2, PSA 78.87, QED 0.47