lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Nc1nc2ccc(-c3ccnn3-c3ccccc3)cc2s1
InChIKey: WYYCMLOKSSNMRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 334.45, ALogP 4.97, HBA 5, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3)cc2s1
InChIKey: ONJXQDAGAHGGJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 335.43, ALogP 5.44, HBA 5, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): CC(C)Nc1nc2ccc(-c3[nH]cnc3-c3ccccc3)cc2s1
InChIKey: GRXSGJRDNFZOCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.45, ALogP 5.17, HBA 4, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): Cc1ccc(-n2nccc2-c2ccc3nc(NC(C)C)sc3c2)cc1
InChIKey: DAPURRNTVVKHEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.48, ALogP 5.28, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1cccc(-n2nccc2-c2ccc3nc(NC(C)C)sc3c2)c1
InChIKey: XKCUHSVXJMGDKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 348.48, ALogP 5.28, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1ccccc1-n1nccc1-c1ccc2nc(NC(C)C)sc2c1
InChIKey: ODLHYWWHOLFTGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 348.48, ALogP 5.28, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CC(C)Nc1nc2ccc(-c3ccnn3-c3ccc(Cl)cc3)cc2s1
InChIKey: GHFPMLUHZLHBCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.89, ALogP 5.62, HBA 5, HBD 1, PSA 42.74, QED 0.51
Compound (SMILES): CC(C)Nc1nc2ccc(-c3ccnn3-c3cccc(Cl)c3)cc2s1
InChIKey: ANHXFJIJHVIQOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.89, ALogP 5.62, HBA 5, HBD 1, PSA 42.74, QED 0.51
Compound (SMILES): CC(C)Nc1nc2ccc(-c3ccnn3-c3ccccc3Cl)cc2s1
InChIKey: MUWUVUKYJNWSOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 368.89, ALogP 5.62, HBA 5, HBD 1, PSA 42.74, QED 0.51
Compound (SMILES): CC(C)Nc1nc2ccc(-c3ccnn3-c3ccc(F)cc3)cc2s1
InChIKey: BIJIVHNRMIICQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 352.44, ALogP 5.11, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CC(C)Nc1nc2ccc(-c3ccnn3-c3cccc(F)c3)cc2s1
InChIKey: NEWIJCZCYYJYHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.44, ALogP 5.11, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CC(C)Nc1nc2ccc(-c3ccnn3-c3ccccc3F)cc2s1
InChIKey: VKGOHICTEUCPDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.44, ALogP 5.11, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1
InChIKey: FQYJTHIYAQQJAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 353.42, ALogP 5.58, HBA 5, HBD 1, PSA 50.95, QED 0.52
Compound (SMILES): CC(C)Nc1nc2ccc(-c3[nH]cnc3-c3ccccc3F)cc2s1
InChIKey: QULPBRNKRXBOQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 352.44, ALogP 5.31, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): Fc1ccccc1-c1ncoc1-c1ccc2ncsc2c1
InChIKey: DSSQMXXAMIDQCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 296.33, ALogP 4.76, HBA 4, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1
InChIKey: DMTSVDPYOVMWQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.34, ALogP 4.34, HBA 5, HBD 1, PSA 64.94, QED 0.6
Compound (SMILES): CCNc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1
InChIKey: YGWMTIBLRJZMDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.4, ALogP 5.19, HBA 5, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): CC[C@@H](C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1
InChIKey: DQNOLGWQCCASLA-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 367.45, ALogP 5.97, HBA 5, HBD 1, PSA 50.95, QED 0.47
Compound (SMILES): CC[C@H](C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1
InChIKey: DQNOLGWQCCASLA-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.45, ALogP 5.97, HBA 5, HBD 1, PSA 50.95, QED 0.47
Compound (SMILES): CC[C@@H](C)Nc1nc2ccc(-c3[nH]cnc3-c3ccccc3F)cc2s1
InChIKey: OJQSRRCUFRRNTP-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.47, ALogP 5.7, HBA 4, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC[C@H](C)Nc1nc2ccc(-c3[nH]cnc3-c3ccccc3F)cc2s1
InChIKey: OJQSRRCUFRRNTP-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 366.47, ALogP 5.7, HBA 4, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)Nc1nc2ccc(-c3c(-c4ccccc4F)n[nH]c3N)cc2s1
InChIKey: DTEVYCITSOLYHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 367.45, ALogP 4.9, HBA 5, HBD 3, PSA 79.62, QED 0.48
Compound (SMILES): CC[C@@H](C)Nc1nc2ccc(-c3c(-c4ccccc4F)n[nH]c3N)cc2s1
InChIKey: KRMVYKOLDJOYLK-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 381.48, ALogP 5.29, HBA 5, HBD 3, PSA 79.62, QED 0.44
Compound (SMILES): CC[C@H](C)Nc1nc2ccc(-c3c(-c4ccccc4F)n[nH]c3N)cc2s1
InChIKey: KRMVYKOLDJOYLK-NSHDSACASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 381.48, ALogP 5.29, HBA 5, HBD 3, PSA 79.62, QED 0.44
Compound (SMILES): CC[C@@H](C)Nc1nc2ccc(-c3c(-c4ccccc4F)nn(C)c3N)cc2s1
InChIKey: CIJFZUZLHQTARE-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.51, ALogP 5.3, HBA 6, HBD 2, PSA 68.76, QED 0.48
Compound (SMILES): CC[C@@H](C)Nc1nc2ccc(-c3c(-c4ccccc4F)nn(CC)c3N)cc2s1
InChIKey: ZYWYFPHJNUBCCE-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.53, ALogP 5.78, HBA 6, HBD 2, PSA 68.76, QED 0.42
Compound (SMILES): O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: WOYYTQHMNDWRCW-KVTDHHQDSA-N
Target: Fructose-bisphosphate aldolase, glycosomal (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P07752
Assay: Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate aldolase expressed in Escherichia coli using FBP as substrate after 5 to 15 mins
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 342.13, ALogP -3.35, HBA 8, HBD 8, PSA 214.44, QED 0.19
Compound (SMILES): C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: PZTKNWVDWLMZOI-IUBLYSDUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.37, ALogP 5.19, HBA 4, HBD 3, PSA 113.29, QED 0.28
Compound (SMILES): Oc1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br
InChIKey: SNCQITRZEBFIRW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 501.79, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): Cc1cc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIKey: JZNXLPPJRFFECJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 547.62, ALogP 6.94, HBA 5, HBD 0, PSA 41.62, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
InChIKey: BHHPRAFMEFGOLZ-QVUWEPBXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br
InChIKey: QEPYTQFGTBSZQY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 501.79, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: KFRKRECSIYXARE-HMAPJEAMSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 451.29, ALogP 5.12, HBA 7, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
InChIKey: ZKXLQCIOURANAD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.85, ALogP 2.7, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): COC(=O)N1CCOC(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1
InChIKey: PHRJTMYWTWRKDJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 478.57, ALogP 4.53, HBA 5, HBD 1, PSA 70.69, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SFZVDNKTWPZIJG-ACNZYQHGSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08004
Assay: Inhibition of chitin synthase 1 in Saccharomyces cerevisiae assessed as incorporation of [14C]N-Acetylglucosamine after 90 mins
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 664.83, ALogP 2.79, HBA 10, HBD 6, PSA 183.21, QED 0.14
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: UIDGLYUNOUKLBM-GEBJFKNCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 624.55, ALogP -1.38, HBA 16, HBD 9, PSA 258.43, QED 0.15
Compound (SMILES): NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1
InChIKey: JYRJOQGKGMHTOO-VURMDHGXSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 phosphorylation by activated human recombinant Raf
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.24, ALogP -0.7, HBA 4, HBD 4, PSA 112.37, QED 0.45
Compound (SMILES): CCCc1cc(=O)c2c(OC)c(OC)c3cc(O)cc(OC)c3c2o1
InChIKey: JUNIOWHVNDZWCB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated drug efflux expressed in human NCI-H460 cells
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 344.36, ALogP 3.63, HBA 6, HBD 1, PSA 78.13, QED 0.71
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O
InChIKey: SAYGKHKXGCPTLX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 279.3, ALogP 2.14, HBA 3, HBD 3, PSA 98.21, QED 0.8
Compound (SMILES): COC1=C(C)C(=O)O/C1=C(\O)[C@@H](C)[C@H]1[C@@H](O)CCCN2[C@H]1CC[C@H]2[C@@H]1C[C@H](C)C(=O)O1
InChIKey: OYRUSEHZRBXHJH-SXKCXTSXSA-N
Target: Nicotinic acetylcholine receptor alpha1 subunit (SINGLE PROTEIN), Heliothis virescens
UniProt: O46128
Assay: Antagonist activity at nAChR in Heliothis virescens neuronal cells by voltage clamp technique
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 2.42, HBA 8, HBD 2, PSA 105.53, QED 0.51
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
InChIKey: AZJUJOFIHHNCSV-KCQAQPDRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 234.34, ALogP 3.16, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCCc1cc(=O)c2c(O)c(OC)c3cc(O)cc(OC)c3c2o1
InChIKey: IUFQFEBTSUUHDT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated drug efflux expressed in human NCI-H460 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.34, ALogP 3.33, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1
InChIKey: NKASPYGDXVCCTA-HADZOMMTSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 584.8, ALogP 3.3, HBA 8, HBD 5, PSA 154.42, QED 0.08
Compound (SMILES): COc1cc(=O)n(C)c2ccccc12
InChIKey: SPBLFONLHXBBQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 189.21, ALogP 1.55, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): O=C(O)c1cc(Cc2cccc(F)c2)[nH]n1
InChIKey: DWGHGHIWIZJJKX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 220.2, ALogP 1.84, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12
InChIKey: MAYJEFRPIKEYBL-OASIGRBWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 454.52, ALogP 3.92, HBA 7, HBD 0, PSA 95.34, QED 0.47
Compound (SMILES): O=C(O)c1cc(Cc2cccc(Br)c2)[nH]n1
InChIKey: VYGUDGUPIFVQNE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced intracellular cAMP production by Flashplate assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 281.11, ALogP 2.46, HBA 2, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: AZGOVLGMSGAOMP-FZYUQVBKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 14451 nM (pChEMBL 4.840000152587891)
Descriptors: MW 254.29, ALogP 1.85, HBA 2, HBD 2, PSA 63.19, QED 0.76
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O
InChIKey: LQHKFMYWTKORCE-QFIPXVFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.49, ALogP 5.53, HBA 5, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c(ccc(O)c3CC=C(C)C)[C@@H]1CO2
InChIKey: SHSISVOIQZYVQR-AFMDSPMNSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.52, ALogP 5.73, HBA 5, HBD 2, PSA 68.15, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)NC1=O
InChIKey: YYFNNPXWRXQUPR-JVXNRYDGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [1,2-3H]5-carboxamidotryptamine from human 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.28, ALogP 1.15, HBA 3, HBD 6, PSA 135.89, QED 0.19
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: BMIMEYWWZBBDCM-QHCPKHFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 408.49, ALogP 5.53, HBA 5, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIKey: FUCSLKWLLSEMDQ-MKYGIPPKSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 548.78, ALogP 6.86, HBA 4, HBD 2, PSA 55.39, QED 0.33
Compound (SMILES): COc1c2c(c3ccc(=O)oc3c1/C=C/C(C)(C)O)OC(C)(C)C=C2
InChIKey: AXYRILDCSATJFU-CSKARUKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.39, ALogP 3.77, HBA 5, HBD 1, PSA 68.9, QED 0.86
Compound (SMILES): C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=CC[C@@H]5[C@H](C)[C@@]6(OC[C@]45C(=O)C[C@@H]3[C@@]1(C)C8)OC(C)(C)C[C@H]6O)O[C@](C)(CO)C[C@H]2O
InChIKey: HHBSFXFIMWLBAI-QEEYNDHBSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 911.19, ALogP 5.5, HBA 12, HBD 5, PSA 180.92, QED 0.22
Compound (SMILES): O=C(c1ccc(O)cc1)c1nccc2c1[nH]c1ccccc12
InChIKey: DISBVDLVVUJENS-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans recombinant ICL assessed as formation of glyoxylate phenylhydrazone by spectrophotometry
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 288.31, ALogP 3.65, HBA 3, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2CO[C@H]3OCC[C@@H]23)cc1
InChIKey: ZMLZLWMYQDSDEB-VPWBKDPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by fluorescence based assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 560.71, ALogP 2.83, HBA 7, HBD 2, PSA 114.4, QED 0.39
Compound (SMILES): Cc1cc(=O)c(O)cc2c1C[C@H]1CC(C)(C)/C=C/C[C@@]3(C)Oc4cc(O)c(=O)cc(C)c4C[C@@H]3C[C@H](O)[C@]1(C)O2
InChIKey: BWTQHPFSWXJOGP-BGTYSOBZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin mediated beta-casein cleavage
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 548.68, ALogP 4.88, HBA 7, HBD 3, PSA 113.29, QED 0.4
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: NTNWOCRCBQPEKQ-YFKPBYRVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS transfected in HEK293 cells assessed as inhibition constant in presence of NADPH by spectrophotometric analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): CC(C)(C)N1CN(c2ccc(Cl)cc2)C(N)=C2C=NN=C21
InChIKey: UKGGFGIPAZKIRC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.8, ALogP 2.79, HBA 5, HBD 1, PSA 57.22, QED 0.87
Compound (SMILES): CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
InChIKey: CFCUWKMKBJTWLW-BKHRDMLASA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-His6-tagged human AspH (315-755) expressed in Escherichia coli BL21 (DE3) using 1 uM hFX-CP as substrate mixture with high 200 uM 2OG, 100 uM L-ascorbic acid and 2 uM FAS incubated for 35 mins by MS analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 1085.16
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1
InChIKey: JJEDWBQZCRESJL-DEDYPNTBSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 320.35, ALogP 4.14, HBA 4, HBD 1, PSA 63.83, QED 0.57
Compound (SMILES): N[C@@H](CCc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-QZTJIDSGSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: HTCNHSYMFFGHJS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 615.61, ALogP 4.38, HBA 8, HBD 0, PSA 126.02, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccc2cc1-c1ccc(C#N)cc1
InChIKey: XWZAPHVEMQANSG-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 597.63, ALogP 6.5, HBA 5, HBD 0, PSA 91.13, QED 0.21
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2cc1-c1ccc(C#N)cc1
InChIKey: CTTHEKDCYOEQQM-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 598.62, ALogP 5.89, HBA 6, HBD 0, PSA 104.02, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccc2nc1-c1ccc(C#N)cc1
InChIKey: XTHYZYXACCJDCF-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 598.62, ALogP 5.89, HBA 6, HBD 0, PSA 104.02, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1cc2ccccc2nc1-c1ccc(C#N)cc1
InChIKey: YCQFUVFYIBWYNM-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 597.63, ALogP 6.5, HBA 5, HBD 0, PSA 91.13, QED 0.21
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2c(c(=O)n1-c1ccc(C#N)cc1)CCCN2C
InChIKey: UEHBRHOPXLNWBK-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 633.67, ALogP 4.21, HBA 8, HBD 0, PSA 116.37, QED 0.32
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1
InChIKey: YDMJADKMSUKLRK-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 614.62, ALogP 4.96, HBA 7, HBD 0, PSA 112.61, QED 0.25
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccc2n1-c1ccc(C#N)cc1
InChIKey: CCUSUVZCBYDCHA-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 586.61, ALogP 5.62, HBA 6, HBD 0, PSA 96.06, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccn2c1-c1ccc(C#N)cc1
InChIKey: CRLTWFPBUDXVON-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 586.61, ALogP 5.6, HBA 6, HBD 0, PSA 95.54, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccn2c1-c1ccc(C#N)cc1
InChIKey: WVCXORPSAYIYQA-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 587.6, ALogP 4.99, HBA 7, HBD 0, PSA 108.43, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nn2ccccc2c1-c1ccc(C#N)cc1
InChIKey: VQQYLBQCMXVACY-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 586.61, ALogP 5.6, HBA 6, HBD 0, PSA 95.54, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: BNCVKEKVEUVIPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.34, ALogP 2.73, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: WSZNZRIPAHACAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 308.33, ALogP 2.87, HBA 3, HBD 2, PSA 75.27, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: CVTIFAOVBHXURR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 324.79, ALogP 3.39, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZWDYDUJTBVZZLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 304.37, ALogP 3.04, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FAHTUCLYYDEVNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.37, ALogP 2.74, HBA 4, HBD 2, PSA 84.5, QED 0.91
Compound (SMILES): NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: FEPUPYVRZUWCQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.24, ALogP 1.81, HBA 3, HBD 2, PSA 96.26, QED 0.86
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCCC1
InChIKey: DARVQYMHLCLCKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 327.79, ALogP 1.7, HBA 3, HBD 2, PSA 96.26, QED 0.9
Compound (SMILES): N#Cc1ccc2[nH]c(C(N)=O)c(S(=O)(=O)N3CCCC3)c2c1
InChIKey: USBMOHGBJHPSAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.36, ALogP 0.92, HBA 4, HBD 2, PSA 120.05, QED 0.87
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cc3ccc(Cl)cn3)cc2c1S(=O)(=O)N1CCCC1
InChIKey: QPCQJEOIPPELCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.91, ALogP 2.69, HBA 4, HBD 2, PSA 109.15, QED 0.66
Compound (SMILES): O=C(NCCO)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: GPQPVUUCMYCENC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 416.3, ALogP 1.44, HBA 4, HBD 3, PSA 102.5, QED 0.69
Compound (SMILES): O=C(NCc1c(F)cccc1Cl)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: NGKSRKYOGVIJBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.8, ALogP 4.44, HBA 3, HBD 2, PSA 82.27, QED 0.53
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1cccs1
InChIKey: ZDKNSGWZSHUWOU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.36, ALogP 4.37, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: SQLIGYQLVOBLMO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 478.37, ALogP 3.35, HBA 4, HBD 3, PSA 102.5, QED 0.52
Compound (SMILES): O=C(NCc1ccncc1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: XPQJLGCHNKJKLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 463.36, ALogP 3.04, HBA 4, HBD 2, PSA 95.16, QED 0.61
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: AXVLWKBVIHOIQB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)CCc2cccnc2)cc1
InChIKey: KZSQGUCOPQRCMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.54, ALogP 4.83, HBA 4, HBD 3, PSA 97.11, QED 0.33
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2ccccn2)cc1
InChIKey: OGJRGWPKYVXPJS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): O=C(NCc1ccn[nH]1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: QGKQMBZEPGGEJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 452.33, ALogP 2.37, HBA 4, HBD 3, PSA 110.95, QED 0.55
Compound (SMILES): O=C(NCc1nccs1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: WFANHWFYMZGLSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.39, ALogP 3.1, HBA 5, HBD 2, PSA 95.16, QED 0.6
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIKey: XNNFDOVUKNVDRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 451.53, ALogP 5.61, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): O=C(NCc1cncs1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: LFMGOGFQQXQENP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.39, ALogP 3.1, HBA 5, HBD 2, PSA 95.16, QED 0.6
Compound (SMILES): O=C(NCc1ccnc2ccccc12)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: QODMNQLSDFVBJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.42, ALogP 4.19, HBA 4, HBD 2, PSA 95.16, QED 0.42
Compound (SMILES): Cc1cnc(-c2[nH]c3ccc(Br)cc3c2S(=O)(=O)N2CCCC2)[nH]1
InChIKey: KRRNTBCBBOEWDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.31, ALogP 3.41, HBA 3, HBD 2, PSA 81.85, QED 0.7
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)Oc2ccccc2)cc1
InChIKey: PKKKXJULINTEGW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.5, ALogP 5.48, HBA 4, HBD 3, PSA 93.45, QED 0.35
Compound (SMILES): CCC(O)c1cnc(-c2[nH]c3ccc(Br)cc3c2S(=O)(=O)N2CCCC2)[nH]1
InChIKey: MLPJJJZFUUSHAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 453.36, ALogP 3.55, HBA 4, HBD 3, PSA 102.08, QED 0.55
Compound (SMILES): CCC(OC)c1cnc(-c2[nH]c3ccc(Br)cc3c2S(=O)(=O)N2CCCC2)[nH]1
InChIKey: ORDSTURTJZVIQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.39, ALogP 4.2, HBA 4, HBD 2, PSA 91.08, QED 0.57
Compound (SMILES): O=S(=O)(c1c(-c2ncc(-c3ccccc3)[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1
InChIKey: VHRRAFUAHWJGOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 471.38, ALogP 4.77, HBA 3, HBD 2, PSA 81.85, QED 0.45
Compound (SMILES): O=S(=O)(c1c(-c2nc3cccc(O)c3[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1
InChIKey: AKQJAKTZIZQDKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 461.34, ALogP 3.96, HBA 4, HBD 3, PSA 102.08, QED 0.43
Compound (SMILES): CCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: ICQTZSBXXWWRMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Flag Assay: Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.46, ALogP 4.43, HBA 4, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): O=S(=O)(c1c(-c2nc3ccccc3[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1
InChIKey: OIIBOFINAHMLKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.34, ALogP 4.26, HBA 3, HBD 2, PSA 81.85, QED 0.49
Compound (SMILES): COc1ccc2nc(-c3[nH]c4ccc(Br)cc4c3S(=O)(=O)N3CCCC3)[nH]c2c1
InChIKey: NSWVMKQDAVQXTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 475.37, ALogP 4.27, HBA 4, HBD 2, PSA 91.08, QED 0.46
Compound (SMILES): O=S(=O)(c1c(-c2nc3ccc(F)cc3[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1
InChIKey: NXFXSSTVFWYYLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.33, ALogP 4.4, HBA 3, HBD 2, PSA 81.85, QED 0.47
Compound (SMILES): O=S(=O)(c1c(-c2nc3cccnc3[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1
InChIKey: UURXCCKKFXYXPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase Y181C mutant by scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.33, ALogP 3.65, HBA 4, HBD 2, PSA 94.74, QED 0.5
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: QLRRIESOGZTMDR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.43, ALogP 4.04, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): Cc1cnc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)[nH]1
InChIKey: YZEAJCOIBSMIOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against K103N mutant of HIV-1 reverse transcriptase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.85, ALogP 4.35, HBA 3, HBD 2, PSA 78.61, QED 0.56