lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1)c1cccnc1
InChIKey: WIHRFNNSKIZHAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 365.78, ALogP 4.5, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): COc1ccc2oc(=O)c(-c3csc(N/N=C/c4ccccc4O)n3)cc2c1
InChIKey: BQVFYZWGZFNSDT-UFFVCSGVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 393.42, ALogP 4.08, HBA 8, HBD 2, PSA 96.95, QED 0.3
Compound (SMILES): Oc1ccccc1/C=N/CC(O)C/N=C/c1ccccc1O
InChIKey: STCBWDOQWRPRIX-VNIJRHKQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 298.34, ALogP 2, HBA 5, HBD 3, PSA 85.41, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCc3c[nH]cn3)C2c2ccc(Cl)cc2)cc1
InChIKey: KBKXYGUBPZCSRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 435.91, ALogP 4.58, HBA 4, HBD 2, PSA 86.29, QED 0.53
Compound (SMILES): CN(C(=O)[C@H]1Cc2cccc(NS(C)(=O)=O)c2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YAPVIJGWCDQIJZ-CEWLAPEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 459.57, ALogP 1.63, HBA 6, HBD 2, PSA 99.18, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: FQFKIGHNWWWAEY-GONBZBRSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 450.4, ALogP 2.5, HBA 10, HBD 4, PSA 181.1, QED 0.15
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(CC(=O)Nc3ccc(Cl)c(Cl)c3)S2)ccc1O
InChIKey: JYCWUBDPYPQYMF-LSFURLLWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.33, ALogP 3.66, HBA 7, HBD 3, PSA 112.38, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2sc3ccccc3c2O)cc1
InChIKey: IAIRLBZSWWLGAA-OEAKJJBVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 422.53, ALogP 5.47, HBA 5, HBD 2, PSA 78.76, QED 0.42
Compound (SMILES): CNC(=O)CSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: LLLFWZQWZWPGBA-ZFWWWQNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: XZCRXYAWYHFXPO-BEQMOXJMSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 464.43, ALogP 2.89, HBA 10, HBD 4, PSA 181.1, QED 0.14
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1
InChIKey: NITXIOJXVVTKIJ-GOSISDBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to recombinant human ERalpha by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 473.59, ALogP 5.93, HBA 6, HBD 2, PSA 70, QED 0.33
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1cc(Br)ccc1O
InChIKey: CFSMKZOUJMPSNE-DHRITJCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 495.4, ALogP 4.8, HBA 6, HBD 2, PSA 79.51, QED 0.22
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2c(O)ccc3ccccc23)S(C)(=O)=O)cc1Cl
InChIKey: LFHYLQNJGCXPME-FSJBWODESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 461.93, ALogP 3.12, HBA 6, HBD 2, PSA 108.3, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SMGHKJRPGSJJQW-KMWKJMJFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 743.7, ALogP 4.98, HBA 7, HBD 5, PSA 140.23, QED 0.11
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]4C5CCC(C[C@@H]4c4ccc(Cl)c(Cl)c4)N5C)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YTXXRXPLJHCYAH-NUUPQPAYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in COS7 cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1011.1
Compound (SMILES): N#C/C(=C\c1cccc(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1cccc(O)c1
InChIKey: VHOSHCJBZMMWQA-ZIOPAAQOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.49, ALogP 3.01, HBA 6, HBD 4, PSA 146.24, QED 0.25
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIKey: NWKAYWGIPASXNG-OZNQKUEASA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.49, ALogP 3.01, HBA 6, HBD 4, PSA 146.24, QED 0.25
Compound (SMILES): CC(=O)c1cc(C(=O)CC(=O)Nc2ccccc2)sc1Nc1ccccc1
InChIKey: MEAMAVADGAQWCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 4.91, HBA 5, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): CCSc1nnc(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3C2=O)s1
InChIKey: GMWVRNOUXHNKPN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 439.47, ALogP 3.38, HBA 8, HBD 1, PSA 117.53, QED 0.27
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: CFVDZEBIIWCJDD-ARNLJNQMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.65, ALogP 2.8, HBA 6, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): CCOC(=O)CCc1cc(C(=O)OCC)c(CCC(=O)OCC)cc1C(=O)OCC
InChIKey: NTRSLKIMHCXYPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.47, ALogP 3.03, HBA 8, HBD 0, PSA 105.2, QED 0.37
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: XZRGUHIHGOBYTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 372.33, ALogP 2.73, HBA 7, HBD 1, PSA 124.84, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1nc[nH]c1C(=O)O
InChIKey: ZXRRAYIICGSFOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.22, ALogP 3.35, HBA 4, HBD 3, PSA 112.15, QED 0.55
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: KCOKHHAGIKJJBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 389.39, ALogP 2.05, HBA 5, HBD 3, PSA 142.4, QED 0.42
Compound (SMILES): CN(C(=O)[C@H]1CCc2cc(CNS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: DRIJKZBDCJQFOM-WMTXJRDZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 487.62, ALogP 1.7, HBA 6, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CN(C(=O)[C@@H]1CCc2cc(CNS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: DRIJKZBDCJQFOM-ZDXQCDESSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 487.62, ALogP 1.7, HBA 6, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: VVHHYOKLNYKAAP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 501.68, ALogP 4.35, HBA 5, HBD 2, PSA 88.47, QED 0.57
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: AZNDDHOZPWLFFK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 509.63, ALogP 2.02, HBA 6, HBD 3, PSA 131.4, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: XVRURULUPCATMB-NWHDYCPWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 490.36, ALogP 4.63, HBA 4, HBD 3, PSA 90.79, QED 0.2
Compound (SMILES): O=C(/N=N/c1c(O)[nH]c2ccc(F)cc12)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: MBWQUPFKQGKMRF-YZNTWZAZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 454.46, ALogP 5.65, HBA 4, HBD 3, PSA 106.91, QED 0.2
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1
InChIKey: UQARUNMKFWFCNI-HOFJZWJUSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.51, ALogP 3, HBA 6, HBD 4, PSA 180.38, QED 0.19
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccccc1
InChIKey: AQUOUOCWSYCNAT-GJHDBBOXSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 3.99, HBA 4, HBD 2, PSA 105.78, QED 0.32
Compound (SMILES): CN(C(=O)[C@@H]1Cc2cccc(NS(C)(=O)=O)c2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YAPVIJGWCDQIJZ-TYPHKJRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 459.57, ALogP 1.63, HBA 6, HBD 2, PSA 99.18, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: BCTLSZQHWJZWPH-RUYIAYPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 459.57, ALogP 1.16, HBA 6, HBD 2, PSA 99.18, QED 0.64
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(C4(F)CCNCC4)cc3)cc2)CCCCC1
InChIKey: YWFBKMXYOUWUFR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 462.57, ALogP 3.97, HBA 4, HBD 3, PSA 94.02, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccco1)C(=O)c1ccc(C)cc1
InChIKey: GAMGBYHYXMVMEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.57, ALogP 5.54, HBA 7, HBD 2, PSA 97.64, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: OWTOMAYMZDSJHX-LFYBBSHMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.8, ALogP 4.84, HBA 3, HBD 2, PSA 71.34, QED 0.63
Compound (SMILES): CCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: BVBTVBVHIQDKKW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta2
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 254.33, ALogP 4.39, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: LUHWSRYUHCKNDP-JBRSBNLGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.65, ALogP 2.09, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): C[C@@H](COc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)N1CCCC1
InChIKey: UQRWUYACRDDBAE-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to recombinant human ERalpha by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 473.59, ALogP 6.07, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCNC(=O)/C(C#N)=C/c2ccc(OC)cc2)cc1
InChIKey: QLBWMTGZXNXYKJ-IWGRKNQJSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.46, ALogP 2.45, HBA 6, HBD 2, PSA 124.24, QED 0.36
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCNC(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: NRCWGUZMXRPSGW-AYKLPDECSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.47, HBA 8, HBD 2, PSA 142.7, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NCCCO)cc1
InChIKey: PJODPYZLBLFCFX-KGENOOAVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 473.36, ALogP 4.83, HBA 4, HBD 3, PSA 91.57, QED 0.32
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c2ccc(OC)c(O)c2)cc1O
InChIKey: MSRQLMJUWQEORI-JFMUQQRKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.57, ALogP 3.42, HBA 8, HBD 4, PSA 164.7, QED 0.18
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CC[C@@H](C)C3)cc2)c2ccc(O)cc12
InChIKey: JGIGPQNAVZRGNQ-HXUWFJFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to recombinant human ERalpha by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 456.59, ALogP 5.8, HBA 5, HBD 2, PSA 57.86, QED 0.37
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)NCCNC(=O)/C(C#N)=C/c1ccccc1
InChIKey: YFHDJOJKHHDMGT-IWGRKNQJSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 2.43, HBA 4, HBD 2, PSA 105.78, QED 0.44
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1
InChIKey: PUARAZXMEYGPJA-DFEHQXHXSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.54, ALogP 3.39, HBA 6, HBD 4, PSA 180.38, QED 0.18
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-QEJKBDCMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in COS7 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1011.1
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCC(CNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1
InChIKey: LBFUMVMBIYWOJF-OIEABDAFSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.56, ALogP 2.05, HBA 9, HBD 7, PSA 215.8, QED 0.11
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: SKYUBHANOPUBCE-RPCRKUJJSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.68, ALogP 5.16, HBA 8, HBD 6, PSA 186.7, QED 0.06
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCCCCCCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: UGUHVTNMIWKDQM-RNIAWFEPSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.68, ALogP 4.57, HBA 10, HBD 8, PSA 227.16, QED 0.05
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCCCCCCCCCNC(=O)/C(C#N)=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: YHBLYDLXCDLKFU-RYQLWAFASA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 634.73, ALogP 5.17, HBA 10, HBD 6, PSA 205.16, QED 0.05
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C
InChIKey: KEFISYJDRSSULW-GQPDOWDHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 588.71, ALogP 2.65, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: JQUXJGYSUIMLTN-KGMKFKQSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 508.49, ALogP 1.84, HBA 10, HBD 8, PSA 227.16, QED 0.1
Compound (SMILES): N#C/C(=C\c1cccc(O)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1cccc(O)c1
InChIKey: GNMZUJHMBZQWGE-BEQMOXJMSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.41, ALogP 1.84, HBA 6, HBD 4, PSA 146.24, QED 0.32
Compound (SMILES): COc1cccc(/C=C(\C#N)C(=O)NCCNC(=O)/C(C#N)=C/c2cccc(OC)c2)c1
InChIKey: YYXCVYFHTZPKLO-AYKLPDECSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.46, ALogP 2.45, HBA 6, HBD 2, PSA 124.24, QED 0.36
Compound (SMILES): O=C(CSc1nc(O)cc(CSc2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1Cl
InChIKey: QBKJLFDYXLSBRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 486.83, ALogP 6.17, HBA 6, HBD 2, PSA 75.11, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 in CHO-K1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): N#C/C(=C\c1cccc(O)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1cccc(O)c1
InChIKey: CASFGEGJIZKLQC-JFMUQQRKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.52, ALogP 3.4, HBA 6, HBD 4, PSA 146.24, QED 0.23
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCCNC(=O)/C(C#N)=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: NMNWLWGZEYIBSR-GCBPPVMSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 536.54, ALogP 2.44, HBA 10, HBD 6, PSA 205.16, QED 0.1
Compound (SMILES): COC(=O)NCc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: PNDTYSVYFUUGGI-WMTXJRDZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 467.57, ALogP 2.5, HBA 6, HBD 2, PSA 91.34, QED 0.65
Compound (SMILES): CN(C)c1ccc(C(=O)NC2(C(=O)NCC#N)CCCCC2)cc1
InChIKey: CIKGBCAQPJZAOZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 328.42, ALogP 1.83, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): CN(C)c1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1
InChIKey: SKRZAIKACITCOZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.51, ALogP 3.49, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): O=C(/C=C(\O)c1ccc(Cl)cc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIKey: BUCFALJOQKQOFN-BYDYWQTQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 448.66, ALogP 5.07, HBA 5, HBD 3, PSA 115.11, QED 0.22
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIKey: XATBUIUVOUOZCK-YHARCJFQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.52, ALogP 3.4, HBA 6, HBD 4, PSA 146.24, QED 0.23
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1cccc2ccccc12
InChIKey: FPPUKUDOEJNHFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.4, ALogP 5.61, HBA 4, HBD 2, PSA 75.36, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-]
InChIKey: MSQMFMPDFFNQDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.37, ALogP 4.37, HBA 7, HBD 2, PSA 127.73, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: JTIFBCHFPVQSEH-UNMGZEBXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 681.63, ALogP 3.8, HBA 7, HBD 5, PSA 140.23, QED 0.19
Compound (SMILES): CC(=O)c1cc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)sc1Nc1ccccc1
InChIKey: GOXHREUMAKFLNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 423.45, ALogP 4.81, HBA 7, HBD 2, PSA 118.41, QED 0.23
Compound (SMILES): CN(CCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)C(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: PETMUPXIUCJYJT-BEQMOXJMSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.46, ALogP 1.99, HBA 8, HBD 5, PSA 177.91, QED 0.17
Compound (SMILES): CN(CCCN(C)C(=O)/C(C#N)=C/c1ccc(O)c(O)c1)C(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: GQZOWRWREADQEZ-XOBNHNQQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.49, ALogP 2.33, HBA 8, HBD 4, PSA 169.12, QED 0.26
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)C[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: LUHWSRYUHCKNDP-ARNLJNQMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 501.65, ALogP 2.09, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccco2)cc1OC
InChIKey: YLSYTGVOZKCHTD-UDWIEESQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.38, ALogP 1.5, HBA 6, HBD 2, PSA 102.16, QED 0.4
Compound (SMILES): CC(C)NC(=O)CSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-RDJZCZTQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 354.95, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N(C)C)C1
InChIKey: OHRYFAGGXYRPNT-HOCLYGCPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.92, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N2CCCCC2)C1
InChIKey: VXDYZTDYUKVXNJ-HKUYNNGSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.99, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)NCc2ccccc2)C1
InChIKey: LAZPRLXGVMZIOA-FPOVZHCZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.99, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: CFRIHRRZELCOGY-BGPOSVGRSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 436.38, ALogP 2.11, HBA 10, HBD 4, PSA 181.1, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: OEXAWCHLCMEBEH-ZOAFEQKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.54, ALogP 2.82, HBA 6, HBD 2, PSA 91.34, QED 0.7
Compound (SMILES): CN(C(=O)C1CCc2cc(S(N)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: FNETXDSKTUEDMJ-RUYIAYPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 459.57, ALogP 1.29, HBA 6, HBD 2, PSA 113.17, QED 0.67
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)NCCc2ccccc2)C1
InChIKey: SRRVLPVASMWVKI-UNMCSNQZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.02, ALogP 4.47, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCCO)C1
InChIKey: LDBRVIYKYLJDPX-ZFWWWQNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 299.87, ALogP 3.1, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(=O)OCCSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: NGCOVFQZQYNLNZ-RDJZCZTQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 341.9, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1ccccc1
InChIKey: BNODOBHKDQPVMF-LKNRODPVSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 3.6, HBA 4, HBD 2, PSA 105.78, QED 0.35
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OC[C@H](C)N3CCCC3)cc2)c2ccc(O)cc12
InChIKey: UXVJUMKPIQCRPX-FQEVSTJZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to recombinant human ERalpha by scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 456.59, ALogP 5.94, HBA 5, HBD 2, PSA 57.86, QED 0.36
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: XSDFQERHLPEHEB-UNMGZEBXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 602.73, ALogP 3.04, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: XSDFQERHLPEHEB-MNFIMQGSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 602.73, ALogP 3.04, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: VMJRNRWFFHGSDM-VWPQPMDRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 439.51, ALogP 2.43, HBA 6, HBD 2, PSA 91.34, QED 0.72
Compound (SMILES): CN(C(=O)[C@H]1Cc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YQHGOBDJEDJFJK-TUNNFDKTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 459.57, ALogP 1.63, HBA 6, HBD 2, PSA 99.18, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(-c4ccno4)cc3)cc2)CCCCC1
InChIKey: IEMWVIHJZPIGLR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 428.49, ALogP 4.08, HBA 5, HBD 2, PSA 108.02, QED 0.58
Compound (SMILES): CC([18F])C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QPOSPHNNBYIFHO-VNRZBHCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding constant for Opioid receptor mu 1 in mouse
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 354.47, ALogP 4.08, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COCC1(N(C(=O)C(C)[18F])c2ccccc2)CCN(CCc2cccs2)CC1
InChIKey: JSQPDFXSOMVVSP-VNRZBHCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding constant for Opioid receptor mu 1 in mouse
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 404.55, ALogP 4.16, HBA 4, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)NCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1
InChIKey: BVIVMMGASMKPFW-AYKLPDECSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.43, ALogP 1.83, HBA 6, HBD 4, PSA 180.38, QED 0.25
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccccc1
InChIKey: UZTYPWHHDBQJCJ-OZNQKUEASA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 2.82, HBA 4, HBD 2, PSA 105.78, QED 0.41
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc2C1=O
InChIKey: ZQDAIIUFJKGWON-LBPRGKRZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.42, ALogP 1.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21
InChIKey: HLQVEUCDTUXVLS-ZDUSSCGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.44, ALogP 1.47, HBA 6, HBD 0, PSA 96.88, QED 0.7
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: IZQMNYSMAWSYDA-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.64, ALogP 3.77, HBA 7, HBD 0, PSA 96.88, QED 0.33
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NCCCO)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BEXJQURHHWOJOJ-ZYFHONAXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.49, ALogP 0.65, HBA 9, HBD 5, PSA 141.76, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl
InChIKey: GRXAAIBPDTYJKW-BJMVGYQFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 in CHO-K1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.96, ALogP 4.33, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: HNNRQKZDCHTOHJ-NPJRDEIVSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.41, ALogP 0.67, HBA 10, HBD 8, PSA 227.16, QED 0.12
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIKey: NAERVRYMUJMKEZ-KLCVKJMQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.44, ALogP 2.23, HBA 6, HBD 4, PSA 146.24, QED 0.29
Compound (SMILES): CC(C)(C)NC1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: QYEUDSXPORTFRD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 515.7, ALogP 4.78, HBA 5, HBD 3, PSA 97.26, QED 0.46
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(CN4CCOCC4)n3)cc2)CCCCC1
InChIKey: DSANAVRTRJWZMT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 467.6, ALogP 2.71, HBA 7, HBD 2, PSA 107.35, QED 0.61
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccccc1
InChIKey: MISDUXOMBAGVQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 207.2, ALogP 1.02, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CN(C)CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIKey: PANTVKZNEGNKCZ-WUXMJOGZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 in CHO-K1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485, ALogP 3.87, HBA 4, HBD 1, PSA 55.89, QED 0.61
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)NCCc2ccccc2)C1
InChIKey: SRRVLPVASMWVKI-IRLDBZIGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 417.02, ALogP 4.47, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: AAPVOSBVTLGGOU-VHUAAIQRSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 480.43, ALogP 1.06, HBA 10, HBD 8, PSA 227.16, QED 0.12
Compound (SMILES): CN(C)C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)C1
InChIKey: NGUWYVGAPPAHPK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 480.64, ALogP 3.02, HBA 7, HBD 2, PSA 101.36, QED 0.59
Compound (SMILES): NS(=O)(=O)Cc1ccccc1
InChIKey: ABOYDMHGKWRPFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 171.22, ALogP 0.48, HBA 2, HBD 1, PSA 60.16, QED 0.7
Compound (SMILES): Cc1ccc(C(F)(F)S(N)(=O)=O)cc1
InChIKey: QPMHTUPJLAWJAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 221.23, ALogP 1.33, HBA 2, HBD 1, PSA 60.16, QED 0.82
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccc([N+](=O)[O-])cc1
InChIKey: WUEDWPOZFNFODO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 252.2, ALogP 0.93, HBA 4, HBD 1, PSA 103.3, QED 0.64
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccccc1Br
InChIKey: QUUHLCHEVDHKEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): COCCCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: QSFORVZMKKXVJK-DVHMWJAFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.52, ALogP 1.3, HBA 9, HBD 4, PSA 130.76, QED 0.36
Compound (SMILES): CN1CCC(N(C)c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1
InChIKey: BDSZVNUUBYFZNJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 473.62, ALogP 3.57, HBA 5, HBD 2, PSA 88.47, QED 0.6
Compound (SMILES): CN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: BWFJISBMXNYRDL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 474.61, ALogP 3.9, HBA 5, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1CCC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: FWVOMEZEEKWWMX-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 in CHO-K1 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.94, ALogP 4.1, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cccc(Br)c1
InChIKey: RXNVOIIGCVXUGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1Cl
InChIKey: SNEXCDCPPGPIOK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.95, ALogP 4.98, HBA 6, HBD 1, PSA 58.18, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1NCC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: LVFJZDICAVGCQC-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 in CHO-K1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.93, ALogP 3.58, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: HHTSJHJHPFGARW-RFLUKDKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
Measurement: Ki = 0.323 nM (pChEMBL 9.489999771118164)
Descriptors: MW 953.2, ALogP 5.06, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NC4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NWLFZQVBOXOEDS-HYYMDVBZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.5, ALogP 1.82, HBA 8, HBD 4, PSA 121.53, QED 0.46