lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-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 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding of PEG-Nalbuphine assays: Specific binding is determined by subtraction of the cpm bound in the presence of 50-100× excess of cold ligand. Binding data assays were analyzed using GraphPad Prism 4.0 and IC50 is generated by non-linear regression from dose-response curves. Ki values were calculated using the Cheng Prusoff equation using the Kd values from saturation isotherms as follows: Ki=IC50/(1+[Ligand]/Kd).
Measurement: Ki = 318.85 nM (pChEMBL 6.5)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35913
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp2-expressing LLC-PK1 cells
Measurement: Ki = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): O=C1C=Cc2ccccc2C1=O
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 158.16, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-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 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Taxol transepithelial transport (basal to apical) in Caco-2 cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-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 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human recombinant cathepsin E using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 120 mins by fluorescence analysis
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-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 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-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 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing LLC-PK1 cells
Measurement: Ki = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Stabilization of wild type human transthyretin expressed in Escherichia coli BL21(DE3) Star assessed as dissociation constant for TTR-amyloid beta (12 to 28) complex formation at 200 uM at 25 degC pre-incubated with transthyretin before amyloid beta (12 to 28) addition by ITC assay (Rvb = 3 +/- 0.2 microM)
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: O81014
Assay: PUBCHEM_BIOASSAY: Confirmatory Assay for Inhibitors of Human Galactosidase (GALK): CDP-Me assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 2658.1 nM (pChEMBL 5.579999923706055)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: IC50 = 6961 nM (pChEMBL 5.159999847412109)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): O=C1C=Cc2ccccc2C1=O
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 158.16, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 922.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-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 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 120 mins by fluorescence analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-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 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-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 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 86390 nM (pChEMBL 4.059999942779541)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of ANS binding to TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as BC50 for ANS binding to TTR at 5 uM in presence of 150 mM Na+ by fluorescence-based assay (Rvb = 3 uM)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: Ki = 6845 nM (pChEMBL 5.170000076293945)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): O=C1C=Cc2ccccc2C1=O
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 158.16, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-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 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-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 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2 in rat mitochondria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-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 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using GKPILFFRLK(DNP)-D-RNH2) labeled MCA as substrate preincubated for 10 mins followed by substrate addition measured after 1 to 2 hrs by fluorometric method
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-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 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-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 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 3578.6 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAW7
Assay: Inhibition of 4-methylumbelliferone glucuronidation by human recombinant UGT1A7
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Stabilization of TTR V30M mutant (unknown origin) assessed as acid-mediated protein aggregation inhibition ratio incubated for 1 week by absorbance method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-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 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): O=C1C=Cc2ccccc2C1=O
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5812 nM (pChEMBL 5.239999771118164)
Descriptors: MW 158.16, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-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 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillation counting
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-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 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-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 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards human CHRM5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-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 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 5221.2 nM (pChEMBL 5.28000020980835)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): O=C1C=Cc2ccccc2C1=O
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 14940 nM (pChEMBL 4.829999923706055)
Descriptors: MW 158.16, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.54