lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(C(C)(C)C)c2)CCCCC1
InChIKey: OBJVREMEVBLLGW-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 462.59, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CCCCC1
InChIKey: SCTUBQYFUYWOPR-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.61, ALogP 4.06, HBA 5, HBD 3, PSA 79.18, QED 0.51
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)nc3c2cnn3C)c1
InChIKey: QYDZOQMWTHQDIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 332.37, ALogP 3.18, HBA 7, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): COc1cccc(Nc2nc(-c3cnc(N)nc3)nc3c2cnn3C)c1
InChIKey: OQEOSHKHPNSGJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.37, ALogP 2.15, HBA 9, HBD 2, PSA 116.66, QED 0.58
Compound (SMILES): Cc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: JRMFKYXKAZWHKF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.58, ALogP 3.81, HBA 7, HBD 1, PSA 63.17, QED 0.7
Compound (SMILES): CC(C)Cc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: YJPWCVBJBWSWSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 453.66, ALogP 4.7, HBA 7, HBD 1, PSA 63.17, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)ncc1Br
InChIKey: MVQIKLMBJRWJAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 556.49, ALogP 5, HBA 8, HBD 1, PSA 108.21, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)n1
InChIKey: MYCUZCCPKYVWHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.59, ALogP 4.24, HBA 8, HBD 1, PSA 108.21, QED 0.56
Compound (SMILES): OC(c1cnc(N2CCN(c3cccc(-c4nnn[nH]4)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: CRHCVOFDQJISBY-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.41, ALogP 2.96, HBA 8, HBD 2, PSA 94.06, QED 0.56
Compound (SMILES): CNC(=O)c1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: DHPARRIJDRPUNH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 468.42, ALogP 3.14, HBA 6, HBD 2, PSA 68.7, QED 0.68
Compound (SMILES): CNC(=O)c1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: FBXVPQASKLUHKP-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 517.66, ALogP 3.72, HBA 8, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): CN(CC(O)COc1ccccc1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: PMBFTRPHHHPRES-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.63, ALogP 4.7, HBA 7, HBD 1, PSA 61.72, QED 0.4
Compound (SMILES): OC(COc1ccccc1)CN(Cc1ccccc1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: WOARFNLDHSQISN-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 550.73, ALogP 6.27, HBA 7, HBD 1, PSA 61.72, QED 0.22
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(OC)cc1
InChIKey: QDPMKFBXXQYKOZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 529.59, ALogP 4.87, HBA 9, HBD 0, PSA 91.6, QED 0.3
Compound (SMILES): CCCc1c(-c2nc(C3CCCCC3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: KQTNPRUSWDICFO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 543.67, ALogP 6.06, HBA 9, HBD 0, PSA 94.99, QED 0.25
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ccc(F)c(F)c32)c2ccccc(OCCCN3CCCCC3)c1-2
InChIKey: WIVPJXDZBUAWKC-FXBPSFAMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.54, ALogP 6.13, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5cc(Cl)ccc54)C3)n2C)s1
InChIKey: YANOQHGMWHDKKI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 474.1, ALogP 5.28, HBA 7, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(F)ccc43)C2)n1C
InChIKey: JLHIRWIMDKSLJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.55, ALogP 3.99, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IAAJYNJHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Radiolabeled Nucleotide Incorporation Assay: To measure inhibition of the enzymatic activity of the HCV NS5B RNA-dependent RNA polymerase by the nucleoside triphosphate compounds of the present invention, a radiolabeled nucleotide incorporation assay was used. This assay is a modified version of the assay described in International Publication No. WO2002/057287. Briefly, 50 uL reactions containing 20 mM HEPES (pH 7.3); 7.5 mM DTT; 20 units/ml RNasIN; 1 uM each of ATP, GTP, UTP and CTP; 20 uCi/mL [33P]-CTP; 10 mM MgCl; 60 mM NaCl; 100 ug/ml BSA; 0.021 uM DCoH heteropolymer RNA template; and 5 nM NS5B (1b-BKDelta55) enzyme are incubated at room temperature for 1 hour. The assay is then terminated by the addition of 500 mM EDTA (50 uL). The reaction mixture is transferred to a Millipore DE81 filter plate and the incorporation of labeled CTP is determined using Packard TopCount. Compound IC50 values can then be calculated from experiments with 10 serial 3-fold dilutions of the inhibitor in duplicate.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): Clc1ccccc1-c1nnc2c(Cc3ccccc3)nc3ccccc3n12
InChIKey: OPZSDYBOKMUIHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 370.84, ALogP 5.19, HBA 4, HBD 0, PSA 43.08, QED 0.44
Compound (SMILES): COc1ccc(-c2nnc3c(C(=O)c4ccccc4)nc4ccccc4n23)cc1OC
InChIKey: OLTIVKUURGXQBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 410.43, ALogP 4.19, HBA 7, HBD 0, PSA 78.61, QED 0.4
Compound (SMILES): Cn1c2ccccc2c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21
InChIKey: NUNJVNQFSSLROH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.35, ALogP 1.96, HBA 6, HBD 2, PSA 88.63, QED 0.58
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2sccn2c(=O)c1O
InChIKey: RXYYRRSOJTZIDP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 33250 nM (pChEMBL 4.480000019073486)
Descriptors: MW 319.32, ALogP 1.53, HBA 6, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): Cc1cn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc2s1
InChIKey: GORHTMQNKGBUCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.34, ALogP 1.84, HBA 6, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)C1=CCC(=O)N(C(F)F)C1
InChIKey: OSVAIIKSAAXQGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.36, ALogP 2.61, HBA 5, HBD 1, PSA 88.84, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccn(C(F)F)c(=O)c1
InChIKey: RNMRGHIWLVUBOE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.36, ALogP 3.19, HBA 5, HBD 1, PSA 73.46, QED 0.72
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2(c3ccccc3)CC2)c1
InChIKey: DFAQDDJMQNABPJ-CEQLMSFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 24234 nM (pChEMBL 4.619999885559082)
Descriptors: MW 362.47, ALogP 3.85, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CC(c1ccncc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: MUZLNSIUFMZLMA-FLKAPXIRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.45, ALogP 3.32, HBA 4, HBD 1, PSA 68.45, QED 0.9
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)NCc3ccc(CN(C)C)cc3)c2C)cc1
InChIKey: ASFZHNBAYRIHSR-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of OSC
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.52, ALogP 4.09, HBA 4, HBD 1, PSA 46.5, QED 0.66
Compound (SMILES): COc1ccc(-n2c(C)cc(CNC(=O)c3ccc(CN(C)C)cc3)c2C)cc1
InChIKey: JWGHMFQRHXTMGC-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of OSC
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 391.52, ALogP 4.09, HBA 4, HBD 1, PSA 46.5, QED 0.66
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](N)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMHQSZGZHCBTQY-RSKZVPLKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR induction
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 530.48, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): CCCOc1ccccc1[C@@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(C)=O
InChIKey: OYWVYNMFISEQTQ-QFIPXVFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 436.54, ALogP 4.88, HBA 7, HBD 0, PSA 77.44, QED 0.51
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(C)=O)c1ccccc1-2
InChIKey: XJAHXJVYOIWDBW-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.42, ALogP 3.69, HBA 7, HBD 0, PSA 81.35, QED 0.65
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(Br)s1
InChIKey: IMJPNKPWNPNBGD-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 463.38, ALogP 4.92, HBA 7, HBD 0, PSA 68.21, QED 0.51
Compound (SMILES): CCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)ccc1OC
InChIKey: JPLSFHGIEFJSJI-QFIPXVFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 452.54, ALogP 4.5, HBA 8, HBD 0, PSA 86.67, QED 0.51
Compound (SMILES): CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C)o1
InChIKey: LVAUNOSYCMNQDU-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.47, ALogP 4.39, HBA 7, HBD 0, PSA 81.35, QED 0.61
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1cccnc1)N(C(C)=O)c1ccccc1-2
InChIKey: VGHHUCJSBOPGDJ-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.46, ALogP 3.66, HBA 7, HBD 0, PSA 81.1, QED 0.5
Compound (SMILES): CCOc1cc([C@@H]2Oc3nc(SCC)nnc3-c3ccccc3N2C(C)=O)ccc1OC(C)=O
InChIKey: PVDCYPLPCMZVMO-QHCPKHFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 480.55, ALogP 4.42, HBA 9, HBD 0, PSA 103.74, QED 0.29
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIKey: WIACPTWMUBZIHR-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.94, ALogP 4.67, HBA 8, HBD 0, PSA 94.51, QED 0.31
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCN(C)C)n2)s1
InChIKey: WTRQXHALVSEXHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.98, ALogP 4.71, HBA 7, HBD 2, PSA 65.97, QED 0.55
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCO)n2)s1
InChIKey: CZCSZRYNOSGEEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.91, ALogP 4.15, HBA 7, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CC(C)=C[C@H]1C[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIKey: WQLADPPAYVUSAB-VSUSBFIXSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition of LPI-mediated beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.61, ALogP 6.94, HBA 1, HBD 1, PSA 25.02, QED 0.51
Compound (SMILES): CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccc(Cl)cc1Cl
InChIKey: AOKAUROLFXANDP-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 401.25, ALogP 4.8, HBA 4, HBD 0, PSA 62.88, QED 0.58
Compound (SMILES): CC(=O)N1N=C(c2cc3c(Br)cccc3oc2=O)CC1c1ccccc1
InChIKey: ZFXRVTOTWYJRMF-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.25, ALogP 4.25, HBA 4, HBD 0, PSA 62.88, QED 0.59
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cnn(C)c4)cc32)CC1
InChIKey: MKRIRFBTLSNVCR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 390.56, ALogP 4.08, HBA 5, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ncn(C)n4)cc32)CC1
InChIKey: VKHDCWQCGOAHKV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 391.54, ALogP 3.48, HBA 6, HBD 0, PSA 37.19, QED 0.67
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1
InChIKey: UZVBXQDHMVRALQ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 342.4, ALogP 3.9, HBA 4, HBD 1, PSA 76.11, QED 0.9
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(Cc2ccccc2)C3)cc1
InChIKey: FWEKLAWMNUJWMB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 386.45, ALogP 3.98, HBA 5, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: CISOPDLTHUTCIT-DEOSSOPVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.52, ALogP 5.04, HBA 3, HBD 1, PSA 66.06, QED 0.44
Compound (SMILES): O=C(O)N1CCN(c2ccc(Nc3ccnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: UZUVRFUOLOBORV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 543.55, ALogP 7.01, HBA 5, HBD 2, PSA 81.59, QED 0.25
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(CC(O)(C5)C3)C4)CC2)nc1
InChIKey: NABXRWBUHXDRIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.55, ALogP 3.14, HBA 4, HBD 2, PSA 65.46, QED 0.78
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3coc4ccccc34)CC2)nc1
InChIKey: GUOJBWOHCJIFQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.45, ALogP 3.87, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)SCCS1
InChIKey: OUPICNWXPVNWII-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 434.67, ALogP 6.62, HBA 5, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCC1
InChIKey: WWZQRXFHANDODH-RHHFQONYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 382.54, ALogP 6.18, HBA 3, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)s1
InChIKey: JLCDZKSQUUANJO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 406.62, ALogP 5.72, HBA 4, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccccn4)cc32)CC1
InChIKey: QIEFWSCBWYBVOT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 387.55, ALogP 4.74, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccc4ccccc4c2)C3)cc1
InChIKey: KUDKUSIIILYPDS-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 422.48, ALogP 5.06, HBA 5, HBD 1, PSA 85.34, QED 0.64
Compound (SMILES): Nc1cccc(-c2ccc(CCC(=O)N3CCC[C@H]3c3ncc(-c4ccccc4)[nH]3)cc2)c1
InChIKey: WFLLGZCUTOZKMI-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 436.56, ALogP 5.62, HBA 3, HBD 2, PSA 75.01, QED 0.39
Compound (SMILES): Cc1ccccc1-c1ccc(CCC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1
InChIKey: GPCXDVCXOPRWCQ-MHZLTWQESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 435.57, ALogP 6.35, HBA 2, HBD 1, PSA 48.99, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1
InChIKey: GSNKTFWNKCQVKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 530.55, ALogP 5.64, HBA 6, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc4ccccc4o3)CC2)nc1
InChIKey: KQYXKGUGIAPQJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 381.45, ALogP 3.87, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cnn4ccccc34)CC2)nc1
InChIKey: XMTJQAZKTVECPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.45, ALogP 2.77, HBA 5, HBD 1, PSA 62.53, QED 0.74
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCC1
InChIKey: XWOALABETOECQQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 384.56, ALogP 6.41, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: TVUHEVJRJRCHSF-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 449.43, ALogP 6.39, HBA 3, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cccnc4)cc32)CC1
InChIKey: KHPGADABEDKFQQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 387.55, ALogP 4.74, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccncc4)cc32)CC1
InChIKey: UJKKBRMKWCZNQF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 387.55, ALogP 4.74, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1
InChIKey: PRZIDMDDAUPZAJ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 417.51, ALogP 4.71, HBA 5, HBD 1, PSA 78.62, QED 0.73
Compound (SMILES): NC(=O)C1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1
InChIKey: RPGHILSRKKIDHI-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.41, ALogP 2.86, HBA 4, HBD 2, PSA 95.41, QED 0.88
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)N3CCC[C@H]3c3ncc(-c4ccccc4)[nH]3)cc2)cc1
InChIKey: SHDFCIGPOVYVRI-MHZLTWQESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 435.57, ALogP 6.35, HBA 2, HBD 1, PSA 48.99, QED 0.38
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2Cl)cc1)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIKey: GIJFVJXJLHVOJS-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 455.99, ALogP 6.69, HBA 2, HBD 1, PSA 48.99, QED 0.35
Compound (SMILES): O=C(c1nc2cc(Cl)c(Cl)cc2[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: QBCIZIYYHLBHMC-DEOSSOPVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 492.41, ALogP 6.34, HBA 3, HBD 1, PSA 66.06, QED 0.32
Compound (SMILES): O=c1ccc2cnc3ccc(-c4csc5ccccc45)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: MGJVZCAYWBYBPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 556.61, ALogP 6.85, HBA 6, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cccs3)CC2)nc1
InChIKey: RHEJGKQMVIYWGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.46, ALogP 3.19, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccsc3)CC2)nc1
InChIKey: IMDYEMPKOYETKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.46, ALogP 3.19, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccco3)CC2)nc1
InChIKey: DVDOVWWMYAWCLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 331.39, ALogP 2.72, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc4ccccn4n3)CC2)nc1
InChIKey: OITJZSADIJHEIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.46, ALogP 2.77, HBA 5, HBD 1, PSA 62.53, QED 0.74
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc4ccccc4[te]3)CC2)nc1
InChIKey: FQADKZQHPZHABG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 493.05
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: MQEHHGPBZZSHMP-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 463.46, ALogP 6.78, HBA 3, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: OEZFJNWWAFCVCB-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.48, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cncnc4)cc32)CC1
InChIKey: FVJVBIJJZNFQKE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 388.54, ALogP 4.14, HBA 5, HBD 0, PSA 32.26, QED 0.66
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccccc4)cc32)CC1
InChIKey: MHGTXXJLRSTLOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 386.56, ALogP 5.35, HBA 3, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): NC1=CC(c2ccccc2)C2=C(CC(c3ccccc3)CC2=O)O1
InChIKey: SYUHHQRJOBTFBY-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 4, HBA 3, HBD 1, PSA 52.32, QED 0.91
Compound (SMILES): O=C(CCc1ccc(-c2ccc(Cl)cc2)cc1)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIKey: QHJZPYRHVWRQBZ-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 455.99, ALogP 6.69, HBA 2, HBD 1, PSA 48.99, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(CCC(=O)N3CCC[C@H]3c3ncc(-c4ccccc4)[nH]3)cc2)cc1
InChIKey: WJNDTINXWIQGNU-LJAQVGFWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 477.65, ALogP 7.34, HBA 2, HBD 1, PSA 48.99, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)c(OC)n1
InChIKey: XGOBTUFFIBPRCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 562.55, ALogP 4.44, HBA 9, HBD 1, PSA 94.4, QED 0.31
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccoc3)CC2)nc1
InChIKey: OIRCXJFVSSBRAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.39, ALogP 2.72, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)nc1
InChIKey: NXEUMEDAPVTVMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.47, ALogP 3.61, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCC#N)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: MIIOXQWCIXMZEX-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 395.54, ALogP 5.91, HBA 4, HBD 1, PSA 70.32, QED 0.63
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: HSPRBOLWMKWUJJ-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 449.43, ALogP 6.39, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: FUZKHNSFTYISEL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 400.59, ALogP 5.66, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c1
InChIKey: JXSJIGMUFKVXOT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 400.59, ALogP 5.66, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): CC(=O)NC1=C(C#N)C(c2ccccc2)C2=C(CC(c3ccccc3)CC2=O)O1
InChIKey: LPTXCIPKWKYQCQ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 4.07, HBA 4, HBD 1, PSA 79.19, QED 0.87
Compound (SMILES): N#CC1=COC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1
InChIKey: PPSREPCLKDVABZ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 4.61, HBA 3, HBD 0, PSA 50.09, QED 0.81
Compound (SMILES): O=C(CCc1ccc(-c2ccc(Cl)c(F)c2)cc1)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIKey: ABFDSONFCLJDNG-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.98, ALogP 6.83, HBA 2, HBD 1, PSA 48.99, QED 0.33
Compound (SMILES): O=C(CCc1ccc(-c2ccc3c(c2)OCO3)cc1)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIKey: SWWNYMKIMJDCTL-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.55, ALogP 5.77, HBA 4, HBD 1, PSA 67.45, QED 0.39
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)N1CCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1
InChIKey: JZKWZHSDMAUSIQ-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.53, ALogP 6.18, HBA 2, HBD 1, PSA 48.99, QED 0.39
Compound (SMILES): CC(C)(Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1
InChIKey: RMEWBPGDAAPWCD-MHZLTWQESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.59, ALogP 6.82, HBA 2, HBD 1, PSA 48.99, QED 0.34
Compound (SMILES): O=c1ccc2cnc3ccc(-c4ccc5c(c4)OCO5)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: DMFIZNNMEBTJAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 544.53, ALogP 5.36, HBA 7, HBD 1, PSA 68.62, QED 0.31
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)cs3)CC2)nc1
InChIKey: VSVDMIMYERSROL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.36, ALogP 3.95, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(Br)s3)CC2)nc1
InChIKey: FHXJZPJRURPPCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.36, ALogP 3.95, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)SCCS1
InChIKey: BNDLXLKMHFSKCI-GUDVDZBRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.68, ALogP 6.41, HBA 5, HBD 2, PSA 49.69, QED 0.5
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)CCC1
InChIKey: CSXKNESDVLECTJ-VAMGGRTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 386.58, ALogP 6.2, HBA 3, HBD 2, PSA 49.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)cc1
InChIKey: ACJNHQLAGNWKBM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 400.59, ALogP 5.66, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c1C
InChIKey: ALJFHHUCGXIRIJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 414.62, ALogP 5.97, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cnc([C@@H]2CCCN2C(=O)COc2ccc(-c3ccccc3)cc2)[nH]1
InChIKey: QVTFDJHBGIVHJL-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 437.54, ALogP 5.79, HBA 3, HBD 1, PSA 58.22, QED 0.42
Compound (SMILES): CC(C)(Cc1ccc(-c2cccc(Cl)c2Cl)cc1)C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2cccc(Br)c2)[nH]1
InChIKey: LAVGXZGVOUSWFG-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 633.36, ALogP 8.99, HBA 2, HBD 1, PSA 48.99, QED 0.23
Compound (SMILES): O=c1ccc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: FBGQBMUWNINZPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 506.55, ALogP 5.7, HBA 6, HBD 1, PSA 50.16, QED 0.32
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3sccc3Br)CC2)nc1
InChIKey: LPFXKFRCAYCTBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.36, ALogP 3.95, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3scc4c3CCCC4)CC2)nc1
InChIKey: ZCUHXGWCTFAAEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.55, ALogP 4.06, HBA 4, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3sc(Br)c4c3OCCO4)CC2)nc1
InChIKey: LTEZDPLUBLEGQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 484.39, ALogP 3.72, HBA 6, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: CYVNIVQCBPNSMZ-GUDVDZBRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 451.45, ALogP 6.18, HBA 3, HBD 2, PSA 49.69, QED 0.4
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: CYVNIVQCBPNSMZ-IPMKNSEASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 451.45, ALogP 6.18, HBA 3, HBD 2, PSA 49.69, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: KQRHCJXCCFJNQW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 414.62, ALogP 5.97, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Cc1cc(C)c(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c(C)c1
InChIKey: XNFVTFMFMPGVGG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.65, ALogP 6.27, HBA 3, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): CC(C)(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIKey: STQVLMJJOHBUKI-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 429.56, ALogP 5.18, HBA 3, HBD 1, PSA 66.06, QED 0.55
Compound (SMILES): Cc1cccc2[nH]c([C@@H]3[C@@H]4C[C@@H]4CN3C(=O)COc3ccc(-c4ccccc4)cc3)nc12
InChIKey: FKDCHKSYYKFGDW-MZEQIWSPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 423.52, ALogP 5.14, HBA 3, HBD 1, PSA 58.22, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc(CCC(=O)N3C[C@H](O)C[C@H]3c3ncc(-c4cccc(Cl)c4)[nH]3)cc2)c1
InChIKey: QLVLVOUOPXDVEY-VPUSJEBWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 497, ALogP 5.54, HBA 4, HBD 2, PSA 93.01, QED 0.37