lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: WDRYRZXSPDWGEB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.16, ALogP 4.09, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl
InChIKey: GIYXAJPCNFJEHY-NTISSMGPSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cl.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIKey: VYGQXRZAHIZHQV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.42, ALogP 4.79, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): Br.CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: SJXJEAQVHBGSDL-BTQNPOSSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1
InChIKey: XFALPSLJIHVRKE-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Reversible inhibition of human MAO-B
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.34, ALogP 1.4, HBA 8, HBD 1, PSA 106.26, QED 0.74
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIKey: AJMJJYUKTZBJKQ-UHFFFAOYSA-P
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.79, ALogP 7.73, HBA 2, HBD 2, PSA 59.8, QED 0.13
Compound (SMILES): C[C@]12CC[C@@H](O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-YROQGIJISA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1
InChIKey: WRKPZSMRWPJJDH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 466.61, ALogP 4.53, HBA 8, HBD 1, PSA 76.88, QED 0.34
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RDTKUZXIHMTSJO-UEIGIMKUSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 324.49, ALogP 5.11, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1.Cl
InChIKey: VQAAEWMEVIOHTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cl.O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: ZNRYCIVTNLZOGI-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: GMDFJIJNFIKGNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.38, ALogP 2.77, HBA 3, HBD 1, PSA 41.03, QED 0.93
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl
InChIKey: JXBBWYGMTNAYNM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)[O-])cc2)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+]
InChIKey: VCUDBCPCDKEAKO-GLCFPVLVSA-K
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.26, ALogP 2.63, HBA 8, HBD 4, PSA 178.97, QED 0.31
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccc(N=C=S)cc1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: UWMHXIDTSXFMCR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 556.71, ALogP 5.91, HBA 6, HBD 0, PSA 56.22, QED 0.18
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccc(F)cc3)SCC4)sc2c1
InChIKey: XVMHQSDMKWQNBK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.6, ALogP 4.67, HBA 8, HBD 1, PSA 76.88, QED 0.33
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SCC2
InChIKey: RHUJMHOIQBDFQR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 496.64, ALogP 4.54, HBA 9, HBD 1, PSA 86.11, QED 0.31
Compound (SMILES): CC(C)NC[C@@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-RFVHGSKJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21.Cl
InChIKey: VVDXNJRUNJMYOZ-DHXVBOOMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: XGDFITZJGKUSDK-FPFZOWOXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.[Na+]
InChIKey: JCNPYMDDOUQTBK-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2990.7 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIKey: OEQHKNWFXHBJIT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.5, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3Cc3ccccc3)SCC4)sc2c1
InChIKey: VBUSMYOJWTVVPF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat GST-tagged CK1delta M82F mutant at 10 uM using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 480.64, ALogP 4.59, HBA 8, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): C(=C\c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DERZBLKQOCDDDZ-RAXLEYEMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.52, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-MHZLTWQESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChIKey: CPFJLLXFNPCTDW-XLMMQIPYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.44, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc([O-])c([O-])nc12.[Na+].[Na+]
InChIKey: SVJKYIUJRJEABK-UHFFFAOYSA-L
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-ZKKXXTDSSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(CC3CC3)C2=O)CC1
InChIKey: NKZJSHCNJFDLTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.52, ALogP 3.76, HBA 4, HBD 0, PSA 37.71, QED 0.79
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: MKHIWRPHVPOJRQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21
InChIKey: AXOOPBWOJVOGHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(Cl)c21
InChIKey: UWMMCCDYCWFBFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 453.95, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(Cl)c21
InChIKey: JPZJTCUPRQKHCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 9.86 nM (pChEMBL 8.010000228881836)
Descriptors: MW 467.97, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: WPFXHVHQELNYAY-GOSISDBHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 429.45, ALogP 2.87, HBA 5, HBD 1, PSA 75.35, QED 0.69
Compound (SMILES): N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: BPEYRVMEDMVKIU-XMMPIXPASA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 13916 nM (pChEMBL 4.860000133514404)
Descriptors: MW 437.55, ALogP 3.52, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(C(F)(F)F)C(F)(F)F
InChIKey: KYFXOCZNTKCWTE-IEPWSMHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.49, ALogP 7.15, HBA 2, HBD 2, PSA 40.46, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: QEMUNPYCULMNPI-CTMVVQSOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.49, ALogP 7.06, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(C[Si](C)(C)C)nn2)CCCCC1
InChIKey: ZMXVFQQEYSIUTL-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.68
Compound (SMILES): CC1(C)CCc2c(-c3ccco3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: BNUQRBLZFCEYSG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.61, ALogP 4.76, HBA 8, HBD 1, PSA 76.31, QED 0.46
Compound (SMILES): CC1(C)CCc2c(-c3ccoc3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: DIQPQAKBMJIODR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.61, ALogP 4.76, HBA 8, HBD 1, PSA 76.31, QED 0.46
Compound (SMILES): O=C(c1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1)N1CCOCC1
InChIKey: KJRJFCYUWPYYSW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 573.72, ALogP 3.83, HBA 9, HBD 2, PSA 100.05, QED 0.31
Compound (SMILES): CCCc1c(-c2nc(N3CCCC3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: NBXLBDCDGRUOCF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 in human Caco-2 cells after 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.63, ALogP 4.62, HBA 10, HBD 0, PSA 98.23, QED 0.3
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5ccc(F)cc54)C3)n2C)s1
InChIKey: AEUDDHALUDWNEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.64, ALogP 4.77, HBA 7, HBD 0, PSA 46.84, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(C)(C)C)cc2)C3)n1C
InChIKey: BIJSJQXDPUAQLO-UADZTWIMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.69, ALogP 5.97, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CN3C(=O)CNS3(=O)=O)c2)n1
InChIKey: GUHKNYBIEWYMJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 517.01, ALogP 3.64, HBA 6, HBD 3, PSA 125.43, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: ZVCDNODZUJDLPU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human recombinant mineralocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.45, ALogP 4.72, HBA 6, HBD 2, PSA 84.59, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ccccc12)C(F)(F)F
InChIKey: ORZKYLGIGBLKSG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human recombinant mineralocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.46, ALogP 6.06, HBA 3, HBD 2, PSA 41.49, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IDPGDKXBQTZRGW-KBMWQNTOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.46, ALogP 3.92, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): C[C@@H](c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IDPGDKXBQTZRGW-RMYQPGKMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 350.46, ALogP 3.92, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIKey: VASHQEUCSDUGFP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.33, ALogP 3.35, HBA 4, HBD 0, PSA 44.37, QED 0.74
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-VYUYYQKWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 530.48, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey: XOLHQUYGSUGTQA-DFGZTGKASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 405.63, ALogP 6.92, HBA 1, HBD 2, PSA 36.02, QED 0.53
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21
InChIKey: BPPQBAPLPIUPNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCC5)CC3)cc21
InChIKey: LJMGIPGFTXPVTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki > 4.04 nM (pChEMBL 8.394000053405762)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: CNFSPPDVZAYHDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 435.95, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: OHGZIKVFWPQXNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 449.98, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): N[C@H](Cc1cc(F)cc(F)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: NVNIQKOLISHGOO-GOSISDBHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 6073 nM (pChEMBL 5.21999979019165)
Descriptors: MW 397.43, ALogP 2.13, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): COc1cc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc(OC)c1
InChIKey: ZYXDZOGHPMBENZ-HXUWFJFHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 5769 nM (pChEMBL 5.239999771118164)
Descriptors: MW 421.5, ALogP 1.87, HBA 7, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c12
InChIKey: NROLMFHMWLAKRA-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.44, ALogP 1.62, HBA 5, HBD 2, PSA 91.14, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: IUXBXVQZXSFYEN-UGFVRHFLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.52, ALogP 7.45, HBA 2, HBD 1, PSA 29.46, QED 0.32
Compound (SMILES): C#CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: FEWCTUIQBCNFCH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.53, ALogP 1.36, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ncn2)CCCCC1
InChIKey: VVWGMEIQTOBDML-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.6, ALogP 3.91, HBA 5, HBD 3, PSA 87.14, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1
InChIKey: PJNDAZQEJOLDIW-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 430.54, ALogP 3.95, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): O=C(O)c1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: QBWZADRKADTWEZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 4.05, HBA 8, HBD 3, PSA 107.81, QED 0.31
Compound (SMILES): OCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1O
InChIKey: WBFTUDPFMMKOMZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 506.63, ALogP 3.55, HBA 9, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): CCOC(=O)c1c(-c2nc(CCO)no2)c(CCO)n2nc(N3CCOCC3)cc(-c3ccccc3)c12
InChIKey: ZECYWJRNPDQQDM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 in human Caco-2 cells after 30 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 507.55, ALogP 2.13, HBA 11, HBD 2, PSA 135.45, QED 0.32
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCNC2CC3CC3(c3ccccc3)C2)n1C
InChIKey: XWXGIXOQLMBDID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.56, ALogP 3.97, HBA 7, HBD 1, PSA 68.77, QED 0.45
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(F)(F)F)cc2)C3)n1C
InChIKey: UKPYAHVTVCYHSG-FNLKRUPLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.58, ALogP 5.69, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2cccc(C(F)(F)F)c2)C3)n1C
InChIKey: QSDLVBSOCJOFJV-FNLKRUPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.58, ALogP 5.69, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2ccccc12)C(F)(F)F)c1cc(F)ccc1O
InChIKey: LCQARUZGGLOLJC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human recombinant mineralocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.43, ALogP 5.76, HBA 3, HBD 3, PSA 52.49, QED 0.44
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ncccc12)C(F)(F)F
InChIKey: BDZYLNZLEGRWAZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human recombinant mineralocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.45, ALogP 5.46, HBA 4, HBD 2, PSA 54.38, QED 0.48
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(N3CCOCC3)c2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
InChIKey: RZNLFQOPBPAEJU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 554.69, ALogP 5.28, HBA 6, HBD 2, PSA 83.14, QED 0.37
Compound (SMILES): Cc1ccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: YFSPDWGKSWOSRI-VYCZESIESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 370.52, ALogP 4.29, HBA 4, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): COc1cccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)c1
InChIKey: VAHPGMWAHQHAMJ-HCBXPFHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 380.49, ALogP 3.93, HBA 4, HBD 1, PSA 64.79, QED 0.82
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IXAYPVHFYLGKGT-VYUYYQKWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 531.47, ALogP 5.7, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIKey: AQACZABFCRPMGE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 435.54, ALogP 4.69, HBA 4, HBD 0, PSA 37.71, QED 0.58
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCC5)CC3)cc21
InChIKey: PJBISDNIYJBREA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 405.54, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCO5)CC3)cc21
InChIKey: LQUKOEAHGRXJMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.49, ALogP 2.46, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: ASFLUVKXUIJMQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human serotonin transporter expressed in HEK 293 cells by scintillation proximity assay
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.95, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: NZDOOXVGZXZEHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.97, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1
InChIKey: CHOHWMGAQRIMFF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 371.36, ALogP 3.11, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CC1
InChIKey: HQKMGBJLQVCDTB-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.57, ALogP 4.24, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ccn2)CC1
InChIKey: VMNLOHRLVJTMIX-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 431.53, ALogP 3.34, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c3c2C1
InChIKey: YFBAOXITVIDIPH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 494.67, ALogP 4.02, HBA 8, HBD 1, PSA 83.48, QED 0.52
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1
InChIKey: JKGFOIGGPUTHIY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.58, ALogP 3.93, HBA 9, HBD 1, PSA 85.29, QED 0.49
Compound (SMILES): O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: IIQUYGWWHIHOCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human c-ABL SH3/SH2/SH1 domain (46 to 515 residues) expressed in bacterial expression system using EAIYAAPFAKKK as substrate measured every 20 secs in presence of [gamma-32P]ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.38, ALogP 3.51, HBA 6, HBD 3, PSA 96.37, QED 0.54
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cc(C(N)=O)ccc3Cl)CC2)ncc1Br
InChIKey: CJZOXEUAVOVNKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 555.86, ALogP 5.35, HBA 7, HBD 2, PSA 117.16, QED 0.42
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1O
InChIKey: RWNXJFJPPKGVJT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 492.6, ALogP 3.77, HBA 9, HBD 4, PSA 110.97, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3ccccc3)C2)n1C
InChIKey: ACFIBJLBHXWBFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.56, ALogP 3.92, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(F)(F)F)cc2F)C3)n1C
InChIKey: NWCMUBVTFZOFKO-VBUUOAMHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.57, ALogP 5.83, HBA 7, HBD 0, PSA 59.98, QED 0.23
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2ncccc12)C(F)(F)F)c1cc(F)ccc1O
InChIKey: BCEBCGJPCPOGCH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.42, ALogP 5.15, HBA 4, HBD 3, PSA 65.38, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2nc(C)ccc12)C(F)(F)F
InChIKey: OUFQSIUBFDHEQY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.48, ALogP 5.76, HBA 4, HBD 2, PSA 54.38, QED 0.45
Compound (SMILES): NC(=O)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1
InChIKey: IDSIUINGWBNUFD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.4, ALogP 2.83, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): Cc1ccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cn1
InChIKey: FFCXAJUMJUOFPK-KBMWQNTOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.48, ALogP 3.62, HBA 4, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): C[C@H](c1ccnc(Cl)c1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: COVZSEBDZICBKI-UEILYKACSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.89, ALogP 3.97, HBA 4, HBD 1, PSA 68.45, QED 0.79
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccncc3)C2=O)CC1
InChIKey: QRYUISZNMDTTDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.54, ALogP 3.94, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCO5)CC3)cc21
InChIKey: XPWBSOPMONLBNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.51, ALogP 2.85, HBA 5, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COC5)CC3)cc21
InChIKey: ZYZZJOLJNNFBHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.51, ALogP 2.94, HBA 5, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): Cc1c(OCCCN2CCN(c3cccc4ccccc34)CC2)ccc2c1C(=O)NC2
InChIKey: NYXWLYUNZBLYDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 415.54, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): Cc1c(OCCCCN2CCN(c3cccc4ccccc34)CC2)ccc2c1C(=O)NC2
InChIKey: GWGIUBSVFHLVKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 429.56, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C(F)(F)F)CC1
InChIKey: HAMLMZMEEHRTDE-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 399.29, ALogP 3.26, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: LPWONNPEPDHEAI-GJZGRUSLSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of EAAT1 (unknown origin) transiently expressed in COS1 cells by [14C]glutamate based uptake assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.35, ALogP 2.34, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CCCCC1
InChIKey: KKVGRVMFGDXUFX-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 486.65, ALogP 5.41, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(F)cc(C(C)(C)C)c2)CCCCC1
InChIKey: LLVCNLGAWVMGGI-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.61, ALogP 5.26, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1
InChIKey: WETWCOGJYRYKDB-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 445.55, ALogP 3.64, HBA 4, HBD 3, PSA 74.25, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)c[n+]([O-])c2)CC1
InChIKey: KZOWDSWZTVEAML-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 461.55, ALogP 2.87, HBA 4, HBD 3, PSA 88.3, QED 0.4
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c3c2C1
InChIKey: IKADFHCDTYOPKD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 460.61, ALogP 4.6, HBA 8, HBD 1, PSA 76.06, QED 0.48
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccncc5)ncnc4c23)CO1
InChIKey: FDESCELZSWKTDU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.58, ALogP 3.93, HBA 9, HBD 1, PSA 85.29, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Cl
InChIKey: GHQLRJSTAXRERC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 476.97, ALogP 4.59, HBA 7, HBD 2, PSA 117.16, QED 0.53
Compound (SMILES): OCc1cc(O)ccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: HEXJTFCXRZMDNT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 506.63, ALogP 3.55, HBA 9, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIKey: KYYMUHCVQBBYFP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.63, ALogP 3.55, HBA 9, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(c4ccccc4)CC3C2)n1C
InChIKey: NGVUDBRNEJJAEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.56, ALogP 3.92, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: ZCFZWLXSHRXGLG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35