lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: WQOZEWRVEYRTTA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 475.03, ALogP 5.31, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: GKPAFQFQYVEMJQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 458.58, ALogP 4.79, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DFHUIBOWKKVBAK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 454.61, ALogP 4.96, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIKey: IHDMNALHWVSDJE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.41, ALogP 5.07, HBA 7, HBD 2, PSA 80.55, QED 0.37
Compound (SMILES): Clc1ccc(-n2cc(COCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: OATAFOSOEAZGEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat brain hippocampal membranes after 15 mins by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.92, ALogP 3.86, HBA 5, HBD 0, PSA 33.53, QED 0.57
Compound (SMILES): Clc1ccc(-n2cc(COCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: STBLFBLDGSWOEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat brain hippocampal membranes after 15 mins by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.95, ALogP 4.25, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Clc1ccc(-n2cc(CCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: HIFJFKUAMBPYFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat brain hippocampal membranes after 15 mins by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.92, ALogP 4.28, HBA 4, HBD 0, PSA 24.3, QED 0.64
Compound (SMILES): Clc1ccc(-n2cc(CCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: UMGYDBQRRRBPHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat brain hippocampal membranes after 15 mins by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.95, ALogP 4.67, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): Clc1ccc(-n2cc(CCCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MKRMGDJUMMLQKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat brain hippocampal membranes after 15 mins by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.98, ALogP 5.06, HBA 4, HBD 0, PSA 24.3, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: GDSQVLMYYCNAGP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of Dyrk-3 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.41, ALogP 3.19, HBA 7, HBD 3, PSA 107.14, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C3CC(c4ccccc4)=NO3)n2)cc1
InChIKey: GPBDAISQSIENJA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 422.51, ALogP 3.77, HBA 7, HBD 1, PSA 107.53, QED 0.67
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: DGCKICNEBFFWGE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.28, ALogP 2.42, HBA 7, HBD 0, PSA 104.33, QED 0.42
Compound (SMILES): CCCNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FEIJFKLKIQDCEV-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)NC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SESASZSELWFBAR-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-YNTFGVKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-ABIFROTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-PEBLOWIWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-GEPGNKONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-AUXWQGHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-WOOKNIGNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-SEZDTBSWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-NFTFJBJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-BMNUFHGDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-HORUIINNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-YDYPAMBWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-QLEHZGMVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-AGVGLQIMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-PMUOWJKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-SFXRXQKFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-IDWGSYCQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCC(=O)N1CC2CNCC2C1
InChIKey: YERXBIUSFBYSAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(=O)N1CC2CNCC(C2)C1
InChIKey: KZGXXLRPBQODHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1CC2CNCC(C2)C1
InChIKey: RPPABJHZNYUIDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Induction of CYP1A2 (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCNCC2)cc1OC[C@@H]1CCN1
InChIKey: YSRJWSBCPLUSBO-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 316.45, ALogP 1.22, HBA 5, HBD 2, PSA 49.42, QED 0.79
Compound (SMILES): CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: VWXJBPIZEPMKGG-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 2, PSA 72.48, QED 0.77
Compound (SMILES): CC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: KFBVAZXOIODZST-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 333.43, ALogP 2.45, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-RLOSDUHESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: GGSYINSVAVQDCF-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 290.41, ALogP 2.74, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-QCCPDHKASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-DGVZIRGRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JCSNUYYPZQHKKR-GYBQEXSMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 234.3, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: KDZMVGBLVIIUIT-UEWIHNIYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 262.35, ALogP 1.7, HBA 4, HBD 2, PSA 54.38, QED 0.79
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JRUOBYWJRZGEGZ-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 276.34, ALogP 1.79, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: QUICBJAOUVXPFA-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)NC1=O
InChIKey: VUNVHTRIAQAVIJ-GOSISDBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.47, ALogP 0.72, HBA 9, HBD 2, PSA 146.97, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccccn4)cc3)CC2)NC(=O)NC1=O
InChIKey: JHHVLAYNAWPINK-JOCHJYFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 1.43, HBA 7, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: SBVAXUGOISPYPX-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.44, ALogP 1.69, HBA 6, HBD 2, PSA 114.04, QED 0.43
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: NZWCKNGEMCPIOP-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 435.42, ALogP 1.48, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21
InChIKey: ZMDVQNCMHSXAPA-NWDGAFQWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)c2)n(C)n1
InChIKey: XYJONLOLMGUYBZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c2)n(C)n1
InChIKey: UYWCBKUMESQOKL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.47, ALogP 3.77, HBA 7, HBD 2, PSA 102.55, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)c2)n(C)n1
InChIKey: ZSWBFDGBEZTJRY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.51, ALogP 4.13, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)n(C)n1
InChIKey: WFMSTKDUQUETMD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.52, ALogP 4.73, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: XIMGKTHOXDOTSY-MOPGFXCFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.45, ALogP 5.22, HBA 6, HBD 3, PSA 68.62, QED 0.43
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: FTJQNHOHUZLHRN-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.55, ALogP 4.93, HBA 6, HBD 3, PSA 68.62, QED 0.45
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine 4 receptor (unknown origin)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine 4 receptor (unknown origin)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: BMQBTHWVNBJSPS-NQLNTKRDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 399.62, ALogP 7.12, HBA 2, HBD 1, PSA 38.33, QED 0.22
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: VCMMYRWIEZCYDK-PDBXOOCHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH-mediated [ethanol-amine-1-3H]AEA hydrolysis in human U937 cells preincubated for 15 mins measured 15 mins post AEA addition by liquid scintillation counting
Measurement: IC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 367.58, ALogP 6.89, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: XKHCEDYSKNATME-YSTUJMKBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH-mediated [ethanol-amine-1-3H]AEA hydrolysis in human U937 cells preincubated for 15 mins measured 15 mins post AEA addition by liquid scintillation counting
Measurement: IC50 = 19050 nM (pChEMBL 4.71999979019165)
Descriptors: MW 397.6, ALogP 6.9, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCCC(=O)Nc5nc6ccc(Cl)cc6c6nc(-c7ccco7)nn56)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: OWAPJDQJQMNRHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1038.48
Compound (SMILES): COc1cc(/C=C/c2cc(-c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: UZZQRMKZEWWBQZ-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.36, ALogP 3.68, HBA 5, HBD 3, PSA 87.6, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: QGUMEWLTIYRZFH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.43, ALogP 3.49, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIKey: SZTUUDCVQNNFRD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LCMS analysis
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 464.02, ALogP 5.8, HBA 7, HBD 1, PSA 71.76, QED 0.37
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIKey: ZIJAFBZNFLICHW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LCMS analysis
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 462, ALogP 5.56, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: YCZPYDVNSNZYLX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.43, ALogP 4.05, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RIXLFUGVKSPBOE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.83, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RQHZLXLERRGKBY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 5.22, HBA 4, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: QQYXKQTWUNAINA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.54, ALogP 5.61, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: KZUDHSJIWYUQLC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 6, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)no1
InChIKey: TUCWNLRRBGGNRB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.54, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC2C4)C3)no1
InChIKey: QOEZMLSBDIWUCR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 5.22, HBA 4, HBD 1, PSA 64.36, QED 0.62
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCC2)no1
InChIKey: JZLUUJWAKUHZAL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 4.19, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCC2)no1
InChIKey: OXXLHXHQPVNGIL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 4.58, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCC2)no1
InChIKey: YSXOIXMWQLINBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 4.97, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCC2)no1
InChIKey: PXNXWXIDTURTAX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 370.49, ALogP 5.36, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCCC2)no1
InChIKey: WYYDNWZOELTRCO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli assessed as hydrolysis of [3H]-AEA
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 384.52, ALogP 5.75, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: MOVIWRDBUGATOV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.02, ALogP 5.16, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIKey: IHDMNALHWVSDJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation and testosterone 6beta-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.41, ALogP 5.07, HBA 7, HBD 2, PSA 80.55, QED 0.37
Compound (SMILES): Clc1ccc(-n2cc(COCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: OATAFOSOEAZGEK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human D4 receptor after 120 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 396.92, ALogP 3.86, HBA 5, HBD 0, PSA 33.53, QED 0.57
Compound (SMILES): Clc1ccc(-n2cc(COCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: STBLFBLDGSWOEM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human D4 receptor after 120 mins by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.95, ALogP 4.25, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Clc1ccc(-n2cc(CCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: HIFJFKUAMBPYFD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human D4 receptor after 120 mins by liquid scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 380.92, ALogP 4.28, HBA 4, HBD 0, PSA 24.3, QED 0.64
Compound (SMILES): Clc1ccc(-n2cc(CCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: UMGYDBQRRRBPHS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human D4 receptor after 120 mins by liquid scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.95, ALogP 4.67, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): Clc1ccc(-n2cc(CCCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MKRMGDJUMMLQKR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human D4 receptor after 120 mins by liquid scintillation counting
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 408.98, ALogP 5.06, HBA 4, HBD 0, PSA 24.3, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: GDSQVLMYYCNAGP-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of Hipk-2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.41, ALogP 3.19, HBA 7, HBD 3, PSA 107.14, QED 0.64
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: VWXJBPIZEPMKGG-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 2, PSA 72.48, QED 0.77
Compound (SMILES): CC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: KFBVAZXOIODZST-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 333.43, ALogP 2.45, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-RLOSDUHESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: GGSYINSVAVQDCF-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 290.41, ALogP 2.74, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-QCCPDHKASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-DGVZIRGRSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JCSNUYYPZQHKKR-GYBQEXSMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 234.3, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: KDZMVGBLVIIUIT-UEWIHNIYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 262.35, ALogP 1.7, HBA 4, HBD 2, PSA 54.38, QED 0.79
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JRUOBYWJRZGEGZ-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 276.34, ALogP 1.79, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: QUICBJAOUVXPFA-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)NC1=O
InChIKey: VUNVHTRIAQAVIJ-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.47, ALogP 0.72, HBA 9, HBD 2, PSA 146.97, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccccn4)cc3)CC2)NC(=O)NC1=O
InChIKey: JHHVLAYNAWPINK-JOCHJYFZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 6897 nM (pChEMBL 5.159999847412109)
Descriptors: MW 474.54, ALogP 1.43, HBA 7, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: SBVAXUGOISPYPX-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.44, ALogP 1.69, HBA 6, HBD 2, PSA 114.04, QED 0.43
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: NZWCKNGEMCPIOP-MRXNPFEDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin) by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 435.42, ALogP 1.48, HBA 5, HBD 2, PSA 104.81, QED 0.68