lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: BSAORORNNRENRI-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Binding affinity to MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 465.51, ALogP 4.38, HBA 5, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: CLYVYZOSMYXOBC-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Binding affinity to MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 464.53, ALogP 4.98, HBA 4, HBD 3, PSA 99.87, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3C(=O)c3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: HVVGLHPJPUUJHI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 478.51, ALogP 4.62, HBA 5, HBD 3, PSA 116.94, QED 0.3
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: SOVOJYOIAXOTIM-WDZFZDKYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 268.28, ALogP 2, HBA 2, HBD 4, PSA 100.01, QED 0.63
Compound (SMILES): C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1
InChIKey: DFURSNCTQGJRRX-JYRVWZFOSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.3, ALogP 2.39, HBA 2, HBD 4, PSA 100.01, QED 0.64
Compound (SMILES): C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: SSAMEZHVGWGDGH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone from human estrogen receptor by fluorescence binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)[C@@H]1C2
InChIKey: YBMDKMCHOKBOLB-YWZLYKJASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 489.5, ALogP 6.3, HBA 2, HBD 2, PSA 44.37, QED 0.39
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CCC2CN3)c1
InChIKey: IKJZJZXKGKENDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNC(C3)C2)c1
InChIKey: XVIQZJBHPINOMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNCC2C3)c1
InChIKey: ZLHFGGWPDZHAJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC3CC2CCN3)cn1
InChIKey: KFMJQCWVEWEXSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C[N+]1(C)CC2CC1CN2c1ccc(Cl)nc1.[I-]
InChIKey: JHKPZMSWESDJJO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.74, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Cc1ccc(N2CC3CC2CN3)cn1
InChIKey: MDWOWXOFKFFTAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 189.26, ALogP 0.94, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(N2CC3CC2CN3)cn1
InChIKey: HNRIHCBMMRMJDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cn1
InChIKey: PJZJKCSPIJZHHP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 220.23, ALogP 0.54, HBA 5, HBD 1, PSA 71.3, QED 0.58
Compound (SMILES): Nc1ccc(N2CC3CC2CN3)cn1
InChIKey: QASONRSLKVKRRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 190.25, ALogP 0.21, HBA 4, HBD 2, PSA 54.18, QED 0.66
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): NCc1cncc(N2CC3CC2CN3)c1
InChIKey: XVNHHYYONOJITJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 204.28, ALogP 0.09, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): C=CCc1ccc2c(c1)OCO2
InChIKey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 162.19, ALogP 2.14, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): Cc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: FRVGBUBUZLXEJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 223.71, ALogP 1.59, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: BOSZMFMAQZTFGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.12, ALogP 1.94, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: XTBFEBHZTXDLNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 239.71, ALogP 1.29, HBA 4, HBD 1, PSA 37.39, QED 0.79
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
InChIKey: RZXMQAUOJUDTRO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B pre-incubated for 24 hrs in assay buffer with DTT
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.39, ALogP 1.98, HBA 8, HBD 1, PSA 104.28, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZRIJPAGIEYUEPM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.38, ALogP 2.12, HBA 8, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: GASCXMZEQJQACK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.42, ALogP 1.99, HBA 9, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: NNWCFVBOMNJREB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.42, ALogP 2.29, HBA 8, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
InChIKey: RBMBACCNCLXNAF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide substrate (Boc-VPR-AMC (R&D Systems) and was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed. John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 347.35, ALogP 1.82, HBA 8, HBD 1, PSA 117.42, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: YHILZMQMDKTBFN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.32, ALogP 1.65, HBA 8, HBD 1, PSA 117.42, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): Cc1cccc(O[C@H]2CCN3C[C@@H]2OC3=O)c1C
InChIKey: SIIJWJNEODXHNY-STQMWFEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 2438 nM (pChEMBL 5.610000133514404)
Descriptors: MW 247.29, ALogP 2.28, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C
InChIKey: SIIJWJNEODXHNY-QWHCGFSZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 247.29, ALogP 2.28, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): S=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1
InChIKey: BMIOGAIQRVIVKQ-WDEREUQCSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V
Measurement: IC50 = 5166 nM (pChEMBL 5.289999961853027)
Descriptors: MW 235.31, ALogP 1.82, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1
InChIKey: GCWIICJLIHIUNY-WDEREUQCSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 219.24, ALogP 1.66, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): O=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1
InChIKey: CFOTUZHUTFRFQA-NWDGAFQWSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V
Measurement: IC50 = 1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 233.27, ALogP 1.8, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC(C)CO[C@H]1CCN2C[C@H]1OC2=O
InChIKey: YOGVFFRGTMXMRZ-DTWKUNHWSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 199.25, ALogP 1.25, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C1O[C@H]2CN1CC[C@@H]2Br
InChIKey: VVSXVRNUMNINTL-WHFBIAKZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.04, ALogP 0.97, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1cccc(O[C@@H]2CCNC[C@H]2O)c1C
InChIKey: ZHFIAFNZGWCLHU-DGCLKSJQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1cccc(O[C@@H]2CCNC[C@@H]2O)c1C
InChIKey: ZHFIAFNZGWCLHU-WCQYABFASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1cccc(OCC2CN(C)C(=O)O2)c1C
InChIKey: UWNKJJCNLMBGKB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.28, ALogP 2.13, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CC1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SWKGZJAAGSVROJ-HCCKASOXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC1CCNC(=O)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: WDVOWOZFVGQRFP-HCCKASOXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CCN1CCN(c2ccc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)cn2)CC1
InChIKey: XEVJUIZOZCFECP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.58, ALogP 4.02, HBA 5, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIKey: FFAVTICKABAMSV-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  80340 nM (pChEMBL 4.09499979019165)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1coc(CNc2ncnc3[nH]cnc23)c1
InChIKey: QANMHLXAZMSUEX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.22, ALogP 1.56, HBA 5, HBD 2, PSA 79.63, QED 0.69
Compound (SMILES): c1ccc(CNc2ncnc3[nH]cnc23)cc1
InChIKey: NWBJYWHLCVSVIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.25, ALogP 1.97, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: ACYCBNFGNBHQEP-ZRZAMGCNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1a receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 516.7, ALogP 4.96, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCCF)CC3)CC2)cc1OC
InChIKey: NZOIFXLLVJGITJ-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic Alpha-1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.67, ALogP 4.52, HBA 6, HBD 1, PSA 77.1, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC
InChIKey: QLLKZBYEHJGRHK-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1b receptor
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 538.66, ALogP 4.82, HBA 6, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O
InChIKey: IEVVSJFLBYOUCJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.29, ALogP 2.01, HBA 9, HBD 3, PSA 139.59, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: RRKKJYBCPXAJAO-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.49, ALogP 1.67, HBA 4, HBD 5, PSA 137.53, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
InChIKey: KQTJPESSNDKYIC-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.5, ALogP 2.91, HBA 4, HBD 5, PSA 141.44, QED 0.19
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: RQEOFDOXFRRFQL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.46, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): N[C@H]1CN(c2ccncn2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: FSKFLKMPIWOAOP-ZISODDOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 308.31, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): N[C@H]1CN(c2cnc3nccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PIEXNIGLPPKBCB-ZISODDOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 360.34, ALogP 2.16, HBA 6, HBD 1, PSA 80.82, QED 0.71
Compound (SMILES): N[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: MLBRTXPPNAPIAQ-LXOGKALOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 416.33, ALogP 2.88, HBA 6, HBD 1, PSA 72.34, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccn3cnnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: ORGXTZPFPRNKMX-ZISODDOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.33, ALogP 1.86, HBA 6, HBD 1, PSA 72.34, QED 0.72
Compound (SMILES): N[C@H]1CN(c2ccc3nc(=O)ccn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: ZMZOWEYHRIPTME-VSLILLSYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 375.35, ALogP 1.83, HBA 6, HBD 1, PSA 76.52, QED 0.69
Compound (SMILES): Cc1cc(=O)n2nc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ccc2n1.O=C(O)C(F)(F)F
InChIKey: UTIMGMKFVZLQEX-VAGBGMFXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 389.38, ALogP 2.14, HBA 6, HBD 1, PSA 76.52, QED 0.68
Compound (SMILES): Cc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn12.O=C(O)C(F)(F)F
InChIKey: ITPLNQPRWKTJNI-VSLILLSYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 362.36, ALogP 2.17, HBA 6, HBD 1, PSA 72.34, QED 0.71
Compound (SMILES): Oc1c(O)c(Br)c(Cc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br
InChIKey: AMKNSMNMEAMKDN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR using OMFP as substrate after 3 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 705.61, ALogP 6.67, HBA 4, HBD 4, PSA 80.92, QED 0.21
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@H](C)[C@H]2c2ccc(O)c(OC)c2)ccc1O
InChIKey: QDBUCXMBHJMGCN-HIGYNYDNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 328.41, ALogP 4.27, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: ADFOLUXMYYCTRR-ZIAGYGMSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.8
Compound (SMILES): Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIKey: YNGYDYOYWOAUDY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of human recombinant TP receptor expressed in CHO cells by calcium mobilisation assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.91, ALogP 6.83, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
InChIKey: WQTKNBPCJKRYPA-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 603.6, ALogP 5.81, HBA 8, HBD 0, PSA 99.44, QED 0.2
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: BEZPESQLRYMCPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.45, ALogP 4.12, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccs1
InChIKey: VJFZNWZNGQFKCT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.4, ALogP 3.64, HBA 4, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: QJZRFPJCWMNVAV-HHHXNRCGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 517.07, ALogP 5.59, HBA 5, HBD 1, PSA 81.22, QED 0.31
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PMLFKOKTRMHUPA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 343.47, ALogP 4.76, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: DFUCPZAAMSSVDD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC(O)(c2ccccc2)CC1
InChIKey: MHYKPRJMOSXVFG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 371.52, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: VYRHTEGFBOSTMB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.36, ALogP 6.07, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): COc1ccccc1C(c1ccccc1OC)N1CCC(O)(c2ccccc2)CC1
InChIKey: MEIKCNSXEAPYGM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 403.52, ALogP 4.78, HBA 4, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: GBDUIWBXAKZJPC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: BDTGEWQPSASMAZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 418.45, ALogP 2.45, HBA 5, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NCC3(C)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FABNMTMBXQFDAV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 454.51, ALogP 2, HBA 6, HBD 3, PSA 126.49, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3C3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: IKRKDUGQVRSGJX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 466.5, ALogP 4.26, HBA 5, HBD 3, PSA 109.42, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: HGNMRIKSORWTLJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 389.42, ALogP 2.46, HBA 5, HBD 3, PSA 112.76, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NCc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: GQLPTZZPKXZFQR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 425.47, ALogP 2.01, HBA 6, HBD 3, PSA 129.83, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: SBINJYYFUVHVNU-UPVQGACJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 544.61, ALogP 3.67, HBA 7, HBD 3, PSA 142.3, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: BSAORORNNRENRI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: Ki = 4314 nM (pChEMBL 5.369999885559082)
Descriptors: MW 465.51, ALogP 4.38, HBA 5, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: CLYVYZOSMYXOBC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 464.53, ALogP 4.98, HBA 4, HBD 3, PSA 99.87, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3C(=O)c3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: HVVGLHPJPUUJHI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 478.51, ALogP 4.62, HBA 5, HBD 3, PSA 116.94, QED 0.3
Compound (SMILES): C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1
InChIKey: DFURSNCTQGJRRX-JYRVWZFOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.3, ALogP 2.39, HBA 2, HBD 4, PSA 100.01, QED 0.64
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3162277.7 nM (pChEMBL 2.5)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
InChIKey: RZXMQAUOJUDTRO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B pre-incubated for 2 hrs in buffer without DTT
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.39, ALogP 1.98, HBA 8, HBD 1, PSA 104.28, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZRIJPAGIEYUEPM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.38, ALogP 2.12, HBA 8, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: GASCXMZEQJQACK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.42, ALogP 1.99, HBA 9, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: NNWCFVBOMNJREB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.42, ALogP 2.29, HBA 8, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
InChIKey: RBMBACCNCLXNAF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 347.35, ALogP 1.82, HBA 8, HBD 1, PSA 117.42, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: YHILZMQMDKTBFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.32, ALogP 1.65, HBA 8, HBD 1, PSA 117.42, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): Cc1cccc(O[C@H]2CCN3C[C@@H]2OC3=O)c1C
InChIKey: SIIJWJNEODXHNY-STQMWFEESA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human recombinant cathepsin H
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.29, ALogP 2.28, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C
InChIKey: SIIJWJNEODXHNY-QWHCGFSZSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human recombinant cathepsin F
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 247.29, ALogP 2.28, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): S=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1
InChIKey: BMIOGAIQRVIVKQ-WDEREUQCSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human recombinant cathepsin F
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.31, ALogP 1.82, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1
InChIKey: GCWIICJLIHIUNY-WDEREUQCSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human recombinant cathepsin F
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 219.24, ALogP 1.66, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): O=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1
InChIKey: CFOTUZHUTFRFQA-NWDGAFQWSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human recombinant cathepsin F
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 233.27, ALogP 1.8, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC(C)CO[C@H]1CCN2C[C@H]1OC2=O
InChIKey: YOGVFFRGTMXMRZ-DTWKUNHWSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human recombinant cathepsin F
Measurement: IC50 = 1826 nM (pChEMBL 5.739999771118164)
Descriptors: MW 199.25, ALogP 1.25, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C1O[C@H]2CN1CC[C@@H]2Br
InChIKey: VVSXVRNUMNINTL-WHFBIAKZSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human recombinant cathepsin F
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.04, ALogP 0.97, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1cccc(O[C@@H]2CCNC[C@H]2O)c1C
InChIKey: ZHFIAFNZGWCLHU-DGCLKSJQSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human recombinant cathepsin H
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1cccc(O[C@@H]2CCNC[C@@H]2O)c1C
InChIKey: ZHFIAFNZGWCLHU-WCQYABFASA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human recombinant cathepsin H
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1cccc(OCC2CN(C)C(=O)O2)c1C
InChIKey: UWNKJJCNLMBGKB-UHFFFAOYSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human recombinant cathepsin H
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.28, ALogP 2.13, HBA 3, HBD 0, PSA 38.77, QED 0.81