lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c1O
InChIKey: OQQWENIODLCZHS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 656.78, ALogP 7.13, HBA 8, HBD 8, PSA 179.58, QED 0.1
Compound (SMILES): CN(C(=S)Nc1sccc1C(=O)O)C1CCCCC1
InChIKey: MNLJTQOGIGSVKR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 298.43, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3cccnc3)n2)cc1
InChIKey: GBXVVXZXFOFHSU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 431.53, ALogP 4.81, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1csc2ccccc12
InChIKey: QQLFJKPTAVDLCF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.57, ALogP 3.79, HBA 7, HBD 3, PSA 133.1, QED 0.34
Compound (SMILES): COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: IJOLYFZBLJPKPI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.43, ALogP 4.95, HBA 5, HBD 2, PSA 82.17, QED 0.44
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: DBIRHIDQCYQDSK-FPVLXLKQSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Alkaline Phosphatase Assay: C3H10T1/2 cells were plated in 96 wells with a density of 8×103 cells/well. Cells were grown to confluence (72 hrs). After sonic Hedgehog (250 ng/ml), and/or compound treatment, the cells were lysed in 110 μL of lysis buffer (50 mm Tris ph 7.4, 0.1% tritonx100), plates were sonicated and lysates spun through 0.2 μm PVDF plates (Corning). 40 μL of lysates was assayed for AP activity in alkaline buffer solution (Sigma) containing 1 mg/ml p-Nitrophenyl Phosphate. After incubating for 30 min at 37° C., the plates were read on an Envision plate reader at 405 nm. Total protein was quantified with a BCA protein assay kit from Pierce according to manufacturer's instructions.
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 425.66, ALogP 5.68, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CC(=O)c1cccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)c1
InChIKey: PLMACRZMDZRVLD-CTNGQTDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 320.44, ALogP 3.7, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3OCC(=O)N(C)C)c2n1
InChIKey: SHPKVGJGNOJYJX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.94, ALogP 4.04, HBA 7, HBD 0, PSA 82.37, QED 0.41
Compound (SMILES): CNc1ncnc2c1ncn2/C=C/c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
InChIKey: BZGNECUWAFBECM-CMDGGOBGSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.44, ALogP 5.08, HBA 6, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F
InChIKey: KSDBWRGNYBMBEZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 459.4, ALogP 5.69, HBA 5, HBD 2, PSA 76.38, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: QWFLSDYHEXUFAM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.49, ALogP 4.28, HBA 7, HBD 2, PSA 116.31, QED 0.38
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5
InChIKey: RLYPONLPAHPYMG-UWHLTILDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 401.58
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: VSOXNKKUQGJVEA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: SLJUBZLCUKKJLU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 300.34, ALogP 3.67, HBA 6, HBD 4, PSA 85.61, QED 0.55
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1ccccn1
InChIKey: HKZVOVXCSIZDAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  4320 nM (pChEMBL 5.364999771118164)
Descriptors: MW 282.22, ALogP 3.23, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)OC(C)(C)C)cc3)nc3ccccc23)n[nH]1
InChIKey: VAKWGLDYQAWDPS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.55, ALogP 5.9, HBA 7, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccn1
InChIKey: SUYUTNCKIOLMAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccn1
InChIKey: IPJHLASKULRGRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 300.67, ALogP 4.01, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: AASSITCVMHLTIO-MDZDMXLPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 457.54, ALogP 4.87, HBA 8, HBD 2, PSA 110.76, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: PPHMKXKASWTCSZ-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.47, ALogP 5, HBA 7, HBD 2, PSA 97.62, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: YZDWAOGOUUARLO-VOTSOKGWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 563.58, ALogP 5.44, HBA 8, HBD 2, PSA 97.2, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: IFMHGMRWRFDDFU-BQYQJAHWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 576.63, ALogP 5.36, HBA 8, HBD 2, PSA 91.21, QED 0.31
Compound (SMILES): Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: JWBRZKPADMMQTN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 208.24, ALogP 1.8, HBA 5, HBD 3, PSA 79.37, QED 0.67
Compound (SMILES): O=C(N1CCC2(CCCCC2)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: UOBYXIKHZYUUHD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes fraction
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 317.86, ALogP 4.55, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccsc1
InChIKey: GKCPOBNJSNOQEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 272.16, ALogP 4.31, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIKey: QNLPPYRKEBGGHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.18, ALogP 4.51, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCCC(C(=O)c1ccc(N=[N+]=[N-])c(I)c1)N1CCCC1
InChIKey: VBBBMMYVACZXLQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in mouse N2A cells by scintillation counting
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.25, ALogP 4.68, HBA 3, HBD 0, PSA 69.07, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cccc(C(=O)O)c2)cc1
InChIKey: VAJBRNPCWIAPHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.4, ALogP 1.36, HBA 4, HBD 3, PSA 109.49, QED 0.66
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2
InChIKey: BIFXFADRRVXKMW-LMSSTIIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 576.72, ALogP 3.44, HBA 7, HBD 3, PSA 112.9, QED 0.25
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCc1ccc(I)cc1
InChIKey: WUSDKYZDJQIATC-LEWIYUGNSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 501.49, ALogP 5.75, HBA 3, HBD 3, PSA 66.48, QED 0.14
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1ccc(F)cc1)C(=O)O
InChIKey: PGJZLTNQRTXDPB-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant ECE1 by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.31, ALogP 2.19, HBA 3, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1
InChIKey: VHGJVDSEBQVHRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.41, ALogP 4.32, HBA 5, HBD 1, PSA 71.95, QED 0.62
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4cccn4)CC3)nc3ccccc32)cc1
InChIKey: SDEZSIUXMXPOCO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 375.45, ALogP 4.26, HBA 5, HBD 0, PSA 38.88, QED 0.53
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)OS(=O)(=O)CC2
InChIKey: FYARDFZESROLIJ-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 615.67, ALogP 4.44, HBA 7, HBD 3, PSA 109.66, QED 0.23
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)OS(=O)(=O)CC2
InChIKey: GLABHUZSEHKTBW-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.62, ALogP 2.38, HBA 7, HBD 3, PSA 109.66, QED 0.39
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C(C)(C)C
InChIKey: IQNOGQGSOHNMCL-SECBINFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive inhibition of PLK1 in presence of ATP
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.34, ALogP 2.27, HBA 5, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): NC(C(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1
InChIKey: VQTDLKUNWPJQBR-OWJIYDKWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 435.52, ALogP 2.6, HBA 6, HBD 5, PSA 116.84, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VQBWWRUMDKMYBR-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.95, ALogP 3.8, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: AQLXCWUWNRWFSB-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 450.54, ALogP 3.15, HBA 6, HBD 4, PSA 100.05, QED 0.32
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: IPYPCQMHTBQKKH-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 470.57, ALogP 4.3, HBA 5, HBD 4, PSA 90.82, QED 0.25
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(CCC)c3ccccc23)c2ccccc21
InChIKey: MRZUOBIFOHQHRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 0.6194 nM (pChEMBL 9.210000038146973)
Descriptors: MW 397.56, ALogP 7.48, HBA 2, HBD 0, PSA 22, QED 0.22
Compound (SMILES): CCCCCC(O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O
InChIKey: AZJVIHQWXFKTDB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 365.54, ALogP 3, HBA 4, HBD 2, PSA 94.91, QED 0.41
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CC(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: HIEIHBZXVDIKKC-VZYDHVRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 595.7, ALogP 1.84, HBA 7, HBD 5, PSA 182.75, QED 0.16
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: WTJILDPFOVWTGZ-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.51, ALogP 3.15, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCCc6ccc(CC)cc6)c(O)c(O)cc5c4O)c(C)cc23)cc1
InChIKey: YZSWLOZYXMVNST-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 728.84, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.06
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(Cc4ccccc4)cc3)[C@H]2C1
InChIKey: RSDBWOAXNDPNNE-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 292.43, ALogP 3.42, HBA 2, HBD 0, PSA 6.48, QED 0.86
Compound (SMILES): CC(=O)c1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIKey: NCLNAQYDNSHAQF-CTNGQTDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 320.44, ALogP 3.7, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C(=O)O)C(C)C)c1
InChIKey: GDSCCLCHSVBGDJ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 559.97, ALogP 7.27, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Sc3nccs3)c2n1
InChIKey: TUCLMUPXHWRYJT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from wild-type B2 receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 480.02, ALogP 6.18, HBA 8, HBD 0, PSA 65.72, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIKey: HCKNLNORNOIIQO-XLIONFOSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 308.43, ALogP 3.5, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C#Cc2ccccc2)nc1
InChIKey: GKYRUZWYDPUSOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 290.37, ALogP 3.15, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F
InChIKey: VNROUTRMDOWCIR-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.42, ALogP 5.09, HBA 5, HBD 2, PSA 82.17, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: FGKVCWDGKBIRKI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 2.91, HBA 6, HBD 3, PSA 105.31, QED 0.67
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccccc3)nc3ccccc23)n[nH]1
InChIKey: QITTZHVXBHDUGY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.42, ALogP 4.56, HBA 5, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccc(SC)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: CJDPIIDPHBOQDC-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.5, ALogP 6.36, HBA 6, HBD 1, PSA 56.15, QED 0.26
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(Cl)c(Cl)c3)nc3ccccc23)n[nH]1
InChIKey: DXMLBGPNBMGQFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki > 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)c1ccccn1
InChIKey: DVMQKRGCWAAYQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]ML128 from rat mGlu4 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 264.23, ALogP 2.94, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: XPLPXCULVJQDJG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 3.55, HBA 5, HBD 2, PSA 93.73, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: APVGOULPCXDSIS-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.5, ALogP 4.82, HBA 6, HBD 2, PSA 101.29, QED 0.38
Compound (SMILES): Cc1cc(-c2ncsc2Cl)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: ROMRTXMEQJYJJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by microtiter plate assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557, ALogP 6.83, HBA 7, HBD 0, PSA 69.9, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)n[nH]1
InChIKey: LGWDGIALCCNBQU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: LHHAMCVPALNXOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2
InChIKey: WICLUVROROXQTO-MFMCTBQISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 596.84, ALogP 4.88, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): Cc1c(Cc2cccc(OCC(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: MAPNDWGAIMFUJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 517.89, ALogP 6.24, HBA 5, HBD 1, PSA 77.76, QED 0.31
Compound (SMILES): CCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: PLBKGGOLUKCRLT-CTNGQTDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 317.44, ALogP 3.76, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): CC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: QTNLJMSTDKBAOB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.94, ALogP 7.02, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: PPJYSSNKSXAVDB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant PPARgamma LBD (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 747.83, ALogP 5.23, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2C1(c2ccccc2)CC1
InChIKey: CXPSJOTWGOTXOU-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.52, ALogP 3.06, HBA 6, HBD 3, PSA 133.1, QED 0.42
Compound (SMILES): CCC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: ZFQAHULOEMHEDO-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccn1
InChIKey: OUHJJJPUPZDCJG-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.47, ALogP 1.97, HBA 7, HBD 3, PSA 145.99, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) measured by formaldehyde dehydrogenase (FDH)-coupled fluorescence assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 373.37, ALogP 3.71, HBA 6, HBD 3, PSA 108.47, QED 0.5
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCN(CC)CC)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: KQRDVNUCOWRFLN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 482.44, ALogP 4.72, HBA 7, HBD 2, PSA 93.37, QED 0.46
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: NKGRTRASISLCCZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 306.34, ALogP 1.14, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: DKTYDWAJILHINP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 504.99, ALogP 4.42, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: UTCUOTDVVXFCLJ-AREMUKBSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 547.07, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.24
Compound (SMILES): CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O
InChIKey: YZOQZEXYFLXNKA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 361.47, ALogP 2.06, HBA 6, HBD 2, PSA 102.9, QED 0.63
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O
InChIKey: FSRCMOQVSVRBJH-RPAADVPWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 588.64, ALogP 1.4, HBA 7, HBD 5, PSA 213.27, QED 0.12
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)c3nnc(-c4ccccc4N)o3)n[nH]2)cc1
InChIKey: LFYICFPKEFNMDP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.38, ALogP 3.27, HBA 6, HBD 3, PSA 122.72, QED 0.48
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)o1
InChIKey: GXHQMVBAZHSXCX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.35, ALogP 2.96, HBA 6, HBD 3, PSA 122.72, QED 0.49
Compound (SMILES): NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FUSRAALGPJJIRO-QYVSTXNMSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 340.41, ALogP -0.89, HBA 10, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): Cc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: LDJWWIWFNZKBTC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@](C)([C@@H](C)O)NC2=O)cc1
InChIKey: DZDQWFNMESAOEG-CGJUFGRASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1515.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CRBKELXXBMEXSB-SODMQAKCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1297.62
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: CCIBPTVMFATULO-VSRKPHPHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1310.35
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: VABWJEMMIDGNDC-SWDBKDPZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1075.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: IMSYGYSLWIQMRP-XGTQXBEESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1334.64
Compound (SMILES): Nc1nc(C(=O)NCc2cccnc2)cc(-c2ccco2)n1
InChIKey: IYBSZQMNYVYEJE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 5875 nM (pChEMBL 5.230000019073486)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Nc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1
InChIKey: MPXGXZJPDNLULM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 310.32, ALogP 1.23, HBA 7, HBD 3, PSA 132.95, QED 0.66
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
InChIKey: KGOOVUKZICPAIZ-FRKPEAEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 378.47, ALogP 6.45, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): COc1nc(C)cc2c1-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: OUYFJAPLMHCKHR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGFR1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.5, ALogP 5.15, HBA 3, HBD 1, PSA 41.15, QED 0.53
Compound (SMILES): COc1nc(C)cc2c1-c1[nH]c3cc(N4CCN(C)CC4)ccc3c1CCN2CCc1ccccc1
InChIKey: AAWMAJBBHSVQCG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 481.64, ALogP 4.9, HBA 5, HBD 1, PSA 47.63, QED 0.44
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-ZVDHGWRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1Cl
InChIKey: BEYHYOYOCMIKPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2c(O)cccc2C1
InChIKey: DQMMOHPPKACCQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): Cc1nc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)cs1
InChIKey: YXFZNSZDZKRXGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.35, ALogP 6.4, HBA 4, HBD 0, PSA 39.92, QED 0.5
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C#N)ccc4n2)CC1)O3
InChIKey: AIBSVCNXTNBLRF-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 451.53, ALogP 3.93, HBA 7, HBD 0, PSA 74.51, QED 0.47
Compound (SMILES): CC(c1cn(C)nn1)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: GDXYIWWYZWDRDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.29, ALogP 4.76, HBA 5, HBD 0, PSA 57.74, QED 0.63
Compound (SMILES): CC(C)CC(c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1
InChIKey: NRNKWZJLUHDQSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 372.9, ALogP 4.13, HBA 6, HBD 0, PSA 70.63, QED 0.73
Compound (SMILES): CC(C)C(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: BNFIULLBFOWELZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.34, ALogP 5.4, HBA 5, HBD 0, PSA 57.74, QED 0.54
Compound (SMILES): Cc1nnc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C
InChIKey: VKSMLNHYTWNWSP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 400.31, ALogP 5.07, HBA 5, HBD 0, PSA 57.74, QED 0.6
Compound (SMILES): CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIKey: OMFNSKIUKYOYRG-MOSHPQCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.52, ALogP 4.93, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: VLDUQTLOJSSOIR-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in rat liver microsome
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.51, ALogP 1.87, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): Fc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: IKYMOODGQWULPF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain (205-448) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 556.48, ALogP 8.64, HBA 3, HBD 0, PSA 35.01, QED 0.2
Compound (SMILES): CCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: CQOAKBVRRVHWKV-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel in HEK293 cells assessed as increase in intracellular calcium influx by radiometric Ca2+ imaging
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.47, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
InChIKey: QZOQZFJSAYISAP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 303.41, ALogP 3.28, HBA 5, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): Cn1c(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc2ccccc21
InChIKey: MJGWHEJLSWUCNL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain (205-448) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 521.59, ALogP 8.62, HBA 3, HBD 1, PSA 29.85, QED 0.24
Compound (SMILES): CN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: RXJIAQGHWRMBEZ-KGLIPLIRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: DDXUZSUWYQGZES-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 520.45, ALogP 5.4, HBA 6, HBD 2, PSA 80.68, QED 0.39
Compound (SMILES): CC(=O)n1ccc2cc(N3CCN(CCN4Cc5ccccc5C4)C3=O)ccc21
InChIKey: JPTWRZCVSGGHPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 3.56, HBA 4, HBD 0, PSA 48.79, QED 0.69
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1
InChIKey: WFTWXCASVFKOAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.42, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(C(F)(F)F)c1
InChIKey: PHZPOMMTJKRHHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.42, ALogP 3.96, HBA 2, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cc(Cl)ccc1Cl
InChIKey: VANBZHNBQWYEMT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.31, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1)N1CCN(CCN2Cc3ccccc3C2)C1=O
InChIKey: GFLAXMWGVQJOMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.45, ALogP 4.52, HBA 2, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CC1CCCN(CCN2CCN(c3cccc(Cl)c3)C2=O)C1
InChIKey: RZOFUKBGZQUWCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 321.85, ALogP 3.31, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@H]2O)CCC4=O
InChIKey: SWJBYJJNDIXFSA-KUHUBIRLSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.32, ALogP 2.21, HBA 5, HBD 1, PSA 84.58, QED 0.8
Compound (SMILES): N#Cc1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: ZULQKQGLUORZDC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.58, QED 0.82