lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: FIAWLFURFKPROF-RHTHQAGFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 427.52, ALogP 2.31, HBA 7, HBD 2, PSA 117.53, QED 0.37
Compound (SMILES): CONC1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: JBWUJRFOXXRXHG-LRHAYUFXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 407.45, ALogP 1.27, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CC(NOC)C[C@@H]2C(=O)NO)cc1
InChIKey: AKTPDJLIUXRMDA-SBXXRYSUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.43, ALogP -0.5, HBA 8, HBD 3, PSA 126.43, QED 0.29
Compound (SMILES): CCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: DDBBWDREHWCNNG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 2.05, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]c2)cc1
InChIKey: BMFUKBQBNCLWGI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 215.3, ALogP 3.86, HBA 1, HBD 1, PSA 25.02, QED 0.75
Compound (SMILES): CCCCOc1ccc(-c2ccncn2)cc1
InChIKey: RWCVRTQNDKYRGG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.29, ALogP 3.32, HBA 3, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCOC)cc2)C1
InChIKey: RQEBSVZFRXVOLZ-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 356.4, ALogP 0.54, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCCC)cc2)C1
InChIKey: WGVFUINCAVSVGT-OAHLLOKOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 354.43, ALogP 1.69, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(NOC)C[C@@H]2C(=O)NO)cc1
InChIKey: NIUQIJFMBOIHLA-WPZCJLIBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.46, ALogP 0.65, HBA 7, HBD 3, PSA 117.2, QED 0.32
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: OECFBMNWNGPPFC-RQNDZEIBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 387.41, ALogP -0.02, HBA 8, HBD 2, PSA 126.76, QED 0.36
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCCN1CCC=C2c3nc(N)sc3CC[C@@H]21
InChIKey: VOPHHPYKMCJUCP-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was tested in vitro for binding affinity against dopamine receptor D1 in rat striatal membrane by using DA antagonist [3H]NPA
Measurement: IC50 = 138.4 nM (pChEMBL 6.860000133514404)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(C)C)c1
InChIKey: AAQGLVFLWHWSKW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 677.91, ALogP 5.34, HBA 7, HBD 3, PSA 148.06, QED 0.22
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: GNBCDNSGZAPUEF-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 289.74, ALogP 4.31, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-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 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChIKey: OPQRBXUBWHDHPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: XPTQCQILQOIXEE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Apparent pA2 value of compound at 50 nM concentration of mepyramine in rat aorta
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 438.62, ALogP 5.72, HBA 3, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cnc[nH]3)c[nH]2)c2ccccc2)cc1
InChIKey: IECPJVGHHUNYNJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Apparent pA2 value of compound at 50 nM concentration of mepyramine in rat aorta
Measurement: Kd = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 399.54, ALogP 4.27, HBA 3, HBD 3, PSA 69.39, QED 0.33
Compound (SMILES): CCOC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: IETDBZQIWIJQJG-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Binding affinity to PFKFB3 (unknown origin)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): CC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: BRQZHMHHZLRXOO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CCCCCCCCCCOS(N)(=O)=O
InChIKey: JBKMRMOTMJVNML-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 237.36, ALogP 2.35, HBA 3, HBD 1, PSA 69.39, QED 0.59
Compound (SMILES): NC(=S)c1cc2ccc(O)cc2oc1=O
InChIKey: QRYYSXMCHMIEIJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.24, ALogP 1.13, HBA 4, HBD 2, PSA 76.46, QED 0.56
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZXSXJCZYMAPTN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 536.65, ALogP 2.82, HBA 6, HBD 3, PSA 142.65, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCCC(C(=O)NCc3ccccc3)C2)c(C(C)C)c1
InChIKey: UMLDLWMDFVEGKD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 675.94, ALogP 5.42, HBA 6, HBD 4, PSA 147.62, QED 0.18
Compound (SMILES): CCN(CC)c1nc2sc(C(N)=O)c(C)c2c(=O)o1
InChIKey: IBNVKZPFJZTZCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.34, ALogP 1.5, HBA 6, HBD 1, PSA 89.43, QED 0.92
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cccnc3)c[nH]2)c2ccccc2)cc1
InChIKey: BYIKGUJPJAOQIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.57, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: WCRVDPZNPCPPJZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Apparent pA2 value of compound at 50 nM concentration of mepyramine in rat aorta
Measurement: Kd = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 410.56, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): NC(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)N)cc3)C2=O)cc1
InChIKey: HCISEPPUWNHOJL-IWGRKNQJSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.5, ALogP 3.13, HBA 5, HBD 4, PSA 121.15, QED 0.37
Compound (SMILES): COc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: DBDPQMUWFPDEFP-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 2991 nM (pChEMBL 5.519999980926514)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
InChIKey: NCYCUZLVAKSGIR-PKTZIBPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 434.54, ALogP 3.38, HBA 5, HBD 2, PSA 104.11, QED 0.6
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccccc1
InChIKey: RIPZCQZTVDNJHQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): COC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: ICXHRWNWXWMBOD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 434.52, ALogP 0.09, HBA 7, HBD 4, PSA 153.61, QED 0.32
Compound (SMILES): CC(C)OC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: VDRBTDAIOSZVMK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 498.61, ALogP 1.71, HBA 7, HBD 4, PSA 153.61, QED 0.25
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: KPJQLFLWVFCIAV-YADHBBJMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 442.56, ALogP 2.59, HBA 5, HBD 2, PSA 103.69, QED 0.61
Compound (SMILES): CCN(CC)c1nc2scc(C)c2c(=O)o1
InChIKey: GDEMQONFUDCKJA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 238.31, ALogP 2.4, HBA 5, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CCc2ccccc2)C1
InChIKey: QAJCKAPTERIRDY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Mu2 opioid receptor affinity against the receptor site model site 2 (mu2) by using the curve-fitting program LIGAND
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.43, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIKey: AMKVXSZCKVJAGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1DR (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 335.47, ALogP 2.07, HBA 3, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1
InChIKey: JOXFOVKOHKFZNG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.37, ALogP 4.25, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): N=C(N)Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZCHDVGQXNBBRIN-NQOKDMIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pig caudate membranes (10 uM U69,593 as the agonist ligand for kappa-receptor)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 433.51, ALogP 1.79, HBA 6, HBD 5, PSA 127.72, QED 0.37
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl
InChIKey: DOQPXTMNIUCOSY-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: IRLHKDZNBJDLOJ-MOGSYDSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding using COS-human Opioid receptor mu 1 membranes
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 900.53, ALogP -0.57, HBA 9, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: BPKSDMHGDYTXLI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant microsomal aromatase-mediated 7-methoxy-4-trifluoromethylcoumarin conversion to 7-hydroxytrifluoromethylcoumarin preincubated for 10 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 24880 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.4, ALogP 5.47, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: MLIFNJABMANKEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 440.54, ALogP 4.92, HBA 4, HBD 2, PSA 63.49, QED 0.39
Compound (SMILES): CCCCOc1ccc(-c2ccon2)cc1
InChIKey: CCLDRSRWGWGQAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccc(-c2ccno2)cc1
InChIKey: RTCYVSYLJFBKLB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
InChIKey: NBGYLHIDCLVBHE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(C)s2)C(=O)N(CC)C1=S
InChIKey: ZCYWVVSMXSXIQA-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.43, ALogP 2.44, HBA 4, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1
InChIKey: QFVAWNPSRQWSDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.48, ALogP 3.94, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2SC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-WKOTZWELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding using COS-human Opioid receptor mu 1 membranes
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: XHXOJKOXEKXDSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: YHUIUSRCUKUUQA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): N[C@]1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-LLVKDONJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: SCJNCDSAIRBRIA-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.99, ALogP 6.49, HBA 1, HBD 1, PSA 29.1, QED 0.19
Compound (SMILES): CCCCOc1ccc(-n2cnc(C)c2)cc1
InChIKey: ITXWTUUAROJZDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2ccnn2C)cc1
InChIKey: DWBVBONATVNRGC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 93800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 230.31, ALogP 3.27, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2oncc2C)cc1
InChIKey: KWEADCNYIUWGLT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2cc(C)no2)cc1
InChIKey: XEKAEMQSBUSNIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2ncc[nH]2)cc1
InChIKey: QBXIGUJIZJQJQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO
InChIKey: KQXDGUVSAAQARU-HZJYTTRNSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.52, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): S=C=NCCc1ccccc1
InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Mixed inhibition of CYP2A13 (unknown origin)
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 163.24, ALogP 2.33, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): CCCCOc1ccc(-c2ccccn2)cc1
InChIKey: OVHOEGWGUASELU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): O=c1c(CO)coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: ICAXEUYZCLRXKY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity measured at the Dopamine receptor D4 by the inhibition of [3H]spiperone binding to human recombinant CHO cells using unlabeled haloperidol for nonspecific binding.
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 452.48, ALogP 4.21, HBA 7, HBD 1, PSA 88.94, QED 0.42
Compound (SMILES): CCCCOc1ccc(-c2cc(C)[nH]n2)cc1
InChIKey: MSHWCOQQFPXUKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.31, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): CCCCOc1ccc(-n2ccnc2C)cc1
InChIKey: DIVNKPFJAVQFJM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(N/C=N\O)cc1
InChIKey: KYILADUMHVWERU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 2.69, HBA 3, HBD 2, PSA 53.85, QED 0.25
Compound (SMILES): CCCCOc1ccc(-c2cnccn2)cc1
InChIKey: CWDVFUCLYPBQNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.29, ALogP 3.32, HBA 3, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): CCCCOc1ccc(-c2cccnc2)cc1
InChIKey: ATLLIISCQQKAQI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCCCOc1cccc(-c2ccno2)c1
InChIKey: WQYJPEHBLXPHHJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccccc1-c1ccno1
InChIKey: GCLVZVSTRWZGFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): Cc1nc2ccccc2n1-c1ccccc1
InChIKey: MGKPDVRJFZOSFV-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): c1ccc(Cn2cnc3ccccc32)cc1
InChIKey: MNEIJGDSFRHGMS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 208.26, ALogP 3.08, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]n2)cc1
InChIKey: TVVGACWXAKCONN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: DDBBWDREHWCNNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 2.05, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]c2)cc1
InChIKey: BMFUKBQBNCLWGI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 215.3, ALogP 3.86, HBA 1, HBD 1, PSA 25.02, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: GNBCDNSGZAPUEF-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.74, ALogP 4.31, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-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 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChIKey: OPQRBXUBWHDHPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: XPTQCQILQOIXEE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.62, ALogP 5.72, HBA 3, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cnc[nH]3)c[nH]2)c2ccccc2)cc1
InChIKey: IECPJVGHHUNYNJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Tested for inhibition of histamine H2 receptor-induced rise in heart rate in guinea pig right atrium in the presence of mepyramine at a concentration of 0.3 micro M
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 4.27, HBA 3, HBD 3, PSA 69.39, QED 0.33
Compound (SMILES): CC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: BRQZHMHHZLRXOO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CCCCCCCCCCOS(N)(=O)=O
InChIKey: JBKMRMOTMJVNML-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human full length cytosolic carbonic anhydrase 3 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 237.36, ALogP 2.35, HBA 3, HBD 1, PSA 69.39, QED 0.59
Compound (SMILES): NC(=S)c1cc2ccc(O)cc2oc1=O
InChIKey: QRYYSXMCHMIEIJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 221.24, ALogP 1.13, HBA 4, HBD 2, PSA 76.46, QED 0.56
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: WCRVDPZNPCPPJZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.56, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): COc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: DBDPQMUWFPDEFP-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 8162 nM (pChEMBL 5.090000152587891)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccccc1
InChIKey: RIPZCQZTVDNJHQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: KPJQLFLWVFCIAV-YADHBBJMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 442.56, ALogP 2.59, HBA 5, HBD 2, PSA 103.69, QED 0.61
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CCc2ccccc2)C1
InChIKey: QAJCKAPTERIRDY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor affinity against the Opioid receptor delta 1 by using the curve-fitting program LIGAND
Measurement: Kd = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 295.43, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1
InChIKey: JOXFOVKOHKFZNG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.37, ALogP 4.25, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl
InChIKey: DOQPXTMNIUCOSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: BPKSDMHGDYTXLI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER in human MCF7:WS8 cells assessed as increase in cell growth by measuring DNA level after 7 days by fluorescence analysis
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 316.4, ALogP 5.47, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: MLIFNJABMANKEU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.54, ALogP 4.92, HBA 4, HBD 2, PSA 63.49, QED 0.39
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(C)s2)C(=O)N(CC)C1=S
InChIKey: ZCYWVVSMXSXIQA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 308.43, ALogP 2.44, HBA 4, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1
InChIKey: QFVAWNPSRQWSDU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.48, ALogP 3.94, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: XHXOJKOXEKXDSQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: YHUIUSRCUKUUQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): N[C@]1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: SCJNCDSAIRBRIA-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 365.99, ALogP 6.49, HBA 1, HBD 1, PSA 29.1, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO
InChIKey: KQXDGUVSAAQARU-HZJYTTRNSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.52, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): S=C=NCCc1ccccc1
InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 163.24, ALogP 2.33, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): O=c1c(CO)coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: ICAXEUYZCLRXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity measured at the 5-hydroxytryptamine 1A receptor by the inhibition of [3H]8-OH-DPAT binding to rat cortex using unlabeled buspirone for nonspecific binding.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 452.48, ALogP 4.21, HBA 7, HBD 1, PSA 88.94, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): c1ccc(Cn2cnc3ccccc32)cc1
InChIKey: MNEIJGDSFRHGMS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of probe-5 binding to human TNFalpha (77 to 233 residues) at 1 nM by fluorescence polarization assay
Measurement: IC50 = 204000 nM (pChEMBL 3.690000057220459)
Descriptors: MW 208.26, ALogP 3.08, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCCN1CCC=C2c3nc(N)sc3CC[C@@H]21
InChIKey: VOPHHPYKMCJUCP-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was tested in vitro for binding affinity against dopamine receptor D1 in rat striatal membrane by using DA antagonist [3H]NPA
Measurement: IC50 = 295.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: GNBCDNSGZAPUEF-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.74, ALogP 4.31, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-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 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82