lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C
InChIKey: HPGPGSLIDVUPKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)cc1Cl
InChIKey: MAIHNQKILSCHRN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.2, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)CN(c1ccc(F)c(Cl)c1)C2c1ccccn1
InChIKey: KRDJNRGBYOKCJA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.93, ALogP 6.03, HBA 3, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(Cl)c1)C2c1ccccn1
InChIKey: IWYVKGJZWVPVBK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 500.91, ALogP 5.55, HBA 3, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIKey: VDNLFJGJEQUWRB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
Compound (SMILES): Nc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIKey: LQUCSXOZWDCBQC-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PLCbeta3 activation incubated for 16 hrs
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O
InChIKey: IHBOEHLUIBMBMY-YPKPFQOOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.33, ALogP 1.9, HBA 5, HBD 3, PSA 112.57, QED 0.54
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: UUROSJLZNDSXRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of phospho-p38 alpha activity by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 583.71, ALogP 4.05, HBA 8, HBD 2, PSA 123.27, QED 0.27
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: RXHOSXWWMGMFAO-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.54, ALogP 5.99, HBA 7, HBD 2, PSA 109.05, QED 0.28
Compound (SMILES): Cc1nc2nc(-c3ccccc3Cl)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: COMQMEVPZHAYNF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1nc2nc(-c3cccc(Cl)c3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: VNOFZYBBBYXZEJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DDEPLNNIMHQSQJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1ccc(-c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)cc1
InChIKey: ZHSHMJCWINSXOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): COc1cccc(-c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)c1
InChIKey: XLXLHHACKNFXDK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCN3CCOCC3)c(C#N)n2)cc1C(F)(F)F
InChIKey: IAWRDJJFHSITBE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.45, ALogP 3.72, HBA 7, HBD 0, PSA 76.2, QED 0.58
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCN(C)C)c(C#N)n2)cc1C(F)(F)F
InChIKey: RRMXUWDXELAZMR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 403.41, ALogP 3.95, HBA 6, HBD 0, PSA 66.97, QED 0.62
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
InChIKey: YGEIMSMISRCBFF-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: CXJOVIBONXRCNI-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.53, ALogP 5.38, HBA 8, HBD 2, PSA 121.94, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCNCC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VVYUVUVFTYVYIG-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 559.1, ALogP 5.45, HBA 8, HBD 2, PSA 98.3, QED 0.28
Compound (SMILES): COc1ccc(-c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)cc1
InChIKey: UZHXVSYCJNPPMT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: AXPSSBPJXIUGGG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1
InChIKey: HUOOMAOYXQFIDQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCCN(C)C)c(C#N)n2)cc1C(F)(F)F
InChIKey: BKFPUUQAFFNOOU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 417.44, ALogP 4.34, HBA 6, HBD 0, PSA 66.97, QED 0.57
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(CCCO)c(C(F)(F)F)c3)cc21
InChIKey: JDJQLDQXYPUJRN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as follows: To a 384 well microtitre plate is added 10 μl of a 100 μM solution of test compound in assay buffer (100 mM sodium acetate pH5.5, 5 mM EDTA, 5 mM dithiothreitol) with 10% dimethylsulfoxide (DMSO), plus 20 μl of 250 μM solution of the substrate Z-Val-Val-Arg-AMC (7-amido-coumarine derivative of the tripeptide N-benzyloxy-carbonyl-Val-Val-Arg-OH) in assay buffer and 45 μl of assay buffer. 25 μl of a 2 mg/l solution of activated recombinant human cathepsin S, in assay buffer, is then added to the well, yielding a final inhibitor concentration of 10 μM.Enzyme activity is determined by measuring the fluorescence of the liberated aminomethylcoumarin at 440 nM using 390 nM excitation, at 20 minutes.
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 360.34, ALogP 3.45, HBA 5, HBD 1, PSA 74.73, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(Cl)cc5)cc34)cc2)CC1
InChIKey: CQERPSZQVAXWHF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Uncompetitive inhibition of MK2 ATP-binding site
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 428.97, ALogP 6.05, HBA 4, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: ORZOCBRCPCCQDN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.12, ALogP 5.79, HBA 8, HBD 1, PSA 89.51, QED 0.27
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OWRZQDDNDUUITK-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 606.67, ALogP 6.16, HBA 8, HBD 1, PSA 89.51, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCOCC5)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: XAEATFZFGRMBDN-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 593.63, ALogP 6.24, HBA 8, HBD 1, PSA 95.5, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: RTYHQIZCRYJKBV-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 594.66, ALogP 6.38, HBA 8, HBD 2, PSA 98.3, QED 0.19
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCS(C)(=O)=O)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GALNGZPXDPAWDR-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 596.13, ALogP 5.5, HBA 9, HBD 2, PSA 129.2, QED 0.22
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCO)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: ASTXNDZZOAPTNR-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.04, ALogP 5.45, HBA 8, HBD 3, PSA 115.29, QED 0.23
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VZQLEKQMCOAWNB-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 587.15, ALogP 6.55, HBA 8, HBD 2, PSA 98.3, QED 0.21
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccc(NC5CCN(C)CC5)nc4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VPGSHWKKZVAVBK-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 587.15, ALogP 6.55, HBA 8, HBD 2, PSA 98.3, QED 0.21
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC5CCN(C)CC5)n4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: TYQDNFSUWCTPOC-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 588.14, ALogP 5.94, HBA 9, HBD 2, PSA 111.19, QED 0.23
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc(O)c12
InChIKey: LADPNODMUXOPRG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=S(=O)([O-])O[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SOWRVDSZMRPKRG-YRPOCYRVSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat isomaltase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 334.37, ALogP -4.1, HBA 9, HBD 5, PSA 167.58, QED 0.18
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCc4ccccn4)c(C(F)(F)F)c3)cc21
InChIKey: WBECLMOTYUIPIS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.37, ALogP 4.5, HBA 6, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): Cc1cccc(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)n1
InChIKey: SPMZWMCHCAPLPO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.43, ALogP 4.85, HBA 6, HBD 0, PSA 76.62, QED 0.45
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)C(=O)c2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: MHFIPIQOSXOQOO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 608.4, ALogP 7.74, HBA 6, HBD 1, PSA 105.76, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(NC(=O)c2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: YNXMROBGLVIHQA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 594.37, ALogP 7.72, HBA 6, HBD 2, PSA 114.55, QED 0.21
Compound (SMILES): Cc1nc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1N(C)C(=O)c1ccc(C(=O)O)cc1
InChIKey: YSVUBTXWBYBSPV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 554.43, ALogP 7.03, HBA 6, HBD 1, PSA 105.76, QED 0.25
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: NXOJBDCDDRAJDO-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 590.15, ALogP 5.09, HBA 9, HBD 1, PSA 94.44, QED 0.26
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: WAMWLVAINQIUBS-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 549.1, ALogP 5.79, HBA 8, HBD 1, PSA 91.2, QED 0.24
Compound (SMILES): CCN1CCN(CCCn2cc(-c3ccc4c(c3)ncn4-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)cn2)CC1
InChIKey: XWUCTSMJFVUKTR-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 618.21, ALogP 5.87, HBA 9, HBD 1, PSA 94.44, QED 0.2
Compound (SMILES): O=S(=O)([O-])OC[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: WBUXSJSEIMPRAS-KETUFZKJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 304.34, ALogP -3.46, HBA 8, HBD 4, PSA 147.35, QED 0.22
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCN4CCCC4=O)c(C(F)(F)F)c3)cc21
InChIKey: DYTVFQRNXUXFAA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.4, ALogP 3.53, HBA 6, HBD 0, PSA 84.04, QED 0.62
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIKey: PBHZOHMBRYRIGB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.45, ALogP 4.29, HBA 6, HBD 1, PSA 75.76, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: NBKDQESIWDNDOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.45, ALogP 1.34, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIKey: PBFBMBQOJPVXHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 356.47, ALogP 1.73, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: FJZCUFZZQCWLDG-BTTYYORXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 >= 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 342.47, ALogP 2.98, HBA 5, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)C(=O)c2cccc(C(=O)O)c2)c(C(F)(F)F)n1
InChIKey: RSRLSXKQQSDZIS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 608.4, ALogP 7.74, HBA 6, HBD 1, PSA 105.76, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ncc1[N+](=O)[O-]
InChIKey: GCUIBYDUKQGFPK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 422.27, ALogP 5.96, HBA 6, HBD 0, PSA 91.29, QED 0.36
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)nc2ccccc12
InChIKey: CLSDNTMQFXWGPW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 427.33, ALogP 7.21, HBA 4, HBD 0, PSA 48.15, QED 0.34
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F
InChIKey: CZLJABZJYZVKFX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 403.41, ALogP 3.86, HBA 6, HBD 0, PSA 66.97, QED 0.59
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: PRKCPVVVFQOIRM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.45, ALogP 4.39, HBA 6, HBD 0, PSA 66.97, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CCCCC1
InChIKey: MERCNGFJQWZGEA-NYRYZVAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.6, ALogP 4.33, HBA 4, HBD 3, PSA 70.59, QED 0.49
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(NCc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: PVPPIGZRTSESKT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 580.39, ALogP 8.07, HBA 6, HBD 2, PSA 97.48, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: LLIRGSLYYCOZDJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 594.42, ALogP 8.1, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(CCC(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: JCZOLRJXKOMKJT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 622.47, ALogP 8.42, HBA 6, HBD 1, PSA 88.69, QED 0.18
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)O)c2)c(C(F)(F)F)n1
InChIKey: QMDHQKPDJIDFEV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 594.42, ALogP 8.1, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)NS(C)(=O)=O)cc2)c(C(F)(F)F)n1
InChIKey: OEEYIFZAXZEYNS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 671.53, ALogP 7.09, HBA 8, HBD 1, PSA 114.63, QED 0.19
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(OCC(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: SFOQBCXZRDNJQP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 624.44, ALogP 7.86, HBA 7, HBD 1, PSA 97.92, QED 0.18
Compound (SMILES): Cl.Oc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
InChIKey: ZXSGKRAOSPDEGR-MWFUWWJRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.37, ALogP 2.83, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: RAOWCBOEDQCALX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 458.49, ALogP 3.54, HBA 7, HBD 0, PSA 70.21, QED 0.53
Compound (SMILES): CCN1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: WRILSUPEKWTWKI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.52, ALogP 3.93, HBA 7, HBD 0, PSA 70.21, QED 0.49
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: CWICZCHZPOSFKO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as induction of accumulation of lip10
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 404.44, ALogP 3.66, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): COc1ccc(OC)c(C2CCN(Cc3cnn(-c4ccccc4F)c3C)C2)c1
InChIKey: QMCLIYXZDAYHLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 395.48, ALogP 4.33, HBA 5, HBD 0, PSA 39.52, QED 0.62
Compound (SMILES): COc1cccc(F)c1OC1CN(Cc2cnn(-c3ccccc3)c2C)C1
InChIKey: GDTMZQXBYNLZHY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic Alpha-1A receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.42, ALogP 3.59, HBA 5, HBD 0, PSA 39.52, QED 0.67
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(OCCO)cc2)c(C(F)(F)F)n1
InChIKey: WVNNGQCGJHABLW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 610.46, ALogP 7.77, HBA 7, HBD 1, PSA 80.85, QED 0.19
Compound (SMILES): CN(Cc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: ZXYUQEKGVUJPEO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 592.4, ALogP 7.85, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)NS(C)(=O)=O)c2)c(C(F)(F)F)n1
InChIKey: FYVPQNLTBVNVBL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 671.53, ALogP 7.09, HBA 8, HBD 1, PSA 114.63, QED 0.19
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)NCCOP(=O)(O)O)c2)c(C(F)(F)F)n1
InChIKey: MOHAQKYPACPOPP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 717.47, ALogP 7.24, HBA 8, HBD 3, PSA 147.25, QED 0.1
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: KNWXWQGSCZVUGX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 592.4, ALogP 7.85, HBA 6, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: KLZBLVDJYFBAGJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 699.54, ALogP 6.77, HBA 8, HBD 2, PSA 134.86, QED 0.15
Compound (SMILES): CCN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: MZTSHTRHGKMWIQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 606.43, ALogP 8.24, HBA 6, HBD 1, PSA 88.69, QED 0.19
Compound (SMILES): COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1
InChIKey: LIAUJQLOCLVMMH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.26, ALogP 2.81, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cn1ccnc1)C1CCCCC1
InChIKey: USJPCJPVOACKLF-RMLRFSFXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 457.02, ALogP 6.92, HBA 5, HBD 1, PSA 68.51, QED 0.28
Compound (SMILES): O=C(C1CCOC1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: IWNSSSZVCTUKAL-KWODUOEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 2.36, HBA 6, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cnc(N(C)Cc2ccc(C(=O)O)cc2)c(Cl)c1
InChIKey: BRVZXNBJNPVZTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 560.87, ALogP 7.73, HBA 6, HBD 1, PSA 88.69, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cnc(N(C)Cc2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: IIBBKFGPSAHSTP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 560.87, ALogP 7.73, HBA 6, HBD 1, PSA 88.69, QED 0.22
Compound (SMILES): CC(Nc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: XHLLNJOYHVNYNF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 592.4, ALogP 8.39, HBA 6, HBD 2, PSA 97.48, QED 0.2
Compound (SMILES): CC(c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F)N(C)c1ccc(C(=O)O)cc1
InChIKey: XECAIRKHDZJLEJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 606.43, ALogP 8.41, HBA 6, HBD 1, PSA 88.69, QED 0.2
Compound (SMILES): CCCc1cc(-c2cccc(Cl)c2)nc(C#N)n1
InChIKey: WAGDARZNQCGUPI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.72, ALogP 3.62, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cccc(Br)c2)nc(C#N)n1
InChIKey: DZTHXSGBNCWOBB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.17, ALogP 3.73, HBA 3, HBD 0, PSA 49.57, QED 0.87
Compound (SMILES): CCCc1cc(-c2cccc(C(C)=O)c2)nc(C#N)n1
InChIKey: OZEWGCFZUCPFLD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.17, HBA 4, HBD 0, PSA 66.64, QED 0.8
Compound (SMILES): CC(=O)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)C
InChIKey: HQPISMGZXLHBTG-VXLAJHQFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 560.77, ALogP 5.13, HBA 4, HBD 0, PSA 47.1, QED 0.46
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)S(C)(=O)=O
InChIKey: VJHTXZAEBALHDW-ZDCXKQOISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 596.83, ALogP 4.54, HBA 5, HBD 0, PSA 64.17, QED 0.44
Compound (SMILES): Fc1ccc(-c2[nH]cc(C3=C[C@@H]4CCCN4CC3)c2-c2ccncc2)cc1
InChIKey: KVBWUPVGVUIAIX-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of p38-gamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 5.13, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1OCc1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: IVCFYXJDUZMMKD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 579.36, ALogP 7.8, HBA 6, HBD 1, PSA 94.68, QED 0.22
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc2C(F)(F)F)c1
InChIKey: IFROONJBMYIHFK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 579.36, ALogP 7.8, HBA 6, HBD 1, PSA 94.68, QED 0.22
Compound (SMILES): O=C(O)c1ccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc2C(F)(F)F)cc1
InChIKey: JOZXHDKXAOETJV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 579.36, ALogP 7.8, HBA 6, HBD 1, PSA 94.68, QED 0.22
Compound (SMILES): CCCc1cc(-c2cccc(CC)c2)nc(C#N)n1
InChIKey: OQVCDUQURLATAT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 3.53, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cccc(-c2cc(CCC)nc(C#N)n2)c1
InChIKey: UOEMJLRQPFDRNW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.92, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): CCCc1cc(-c2cccc(C(C)C)c2)nc(C#N)n1
InChIKey: RBTCEAUSBIXELN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 4.09, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cccc(CC(C)C)c2)nc(C#N)n1
InChIKey: BAZLTFGQIJMEDL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 4.17, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2cccc(OC(F)(F)F)c2)nc(C#N)n1
InChIKey: QKHTZBHYBVBKKM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.27, ALogP 3.87, HBA 4, HBD 0, PSA 58.8, QED 0.86
Compound (SMILES): CCCc1cc(-c2cccc(C3CC3)c2)nc(C#N)n1
InChIKey: BMVCVCAQOQNEAB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.34, ALogP 3.85, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1cccnn1
InChIKey: DOVNDOSDULTCGE-QSVHXPHUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 624.82, ALogP 5.21, HBA 6, HBD 0, PSA 72.88, QED 0.4
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1ncccn1
InChIKey: KBMKKADZRZDNII-SECPYKCTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 624.82, ALogP 5.21, HBA 6, HBD 0, PSA 72.88, QED 0.4
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1cnn(C(C)C)c1
InChIKey: HLKCUDXXFULFRD-MCYVLLSASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 654.89, ALogP 6.2, HBA 6, HBD 0, PSA 64.92, QED 0.32
Compound (SMILES): CC(=O)N(CC(CC(C)C)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)C
InChIKey: NRXOSRAXRKFLQU-CUBVPSHMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 534.74, ALogP 4.59, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): CCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: CMLALAZUOVTKKV-HKUYNNGSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.5, ALogP 2.59, HBA 6, HBD 3, PSA 100.28, QED 0.54
Compound (SMILES): CCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: LBPUNEZWEHBQQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293T cells assessed as inhibition of glutamate-induced calcium flux by calcium fluorescence assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 269.28, ALogP 2.91, HBA 3, HBD 1, PSA 65.78, QED 0.93
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: FEKMHFSHIMPSFV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 321.33, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC(Oc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: OYQTZOXIZXROCL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 593.39, ALogP 8.36, HBA 6, HBD 1, PSA 94.68, QED 0.21
Compound (SMILES): CC(Oc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: KQLXPIYHRHYSJY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct reporter cellular assay
Measurement: EC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 593.39, ALogP 8.36, HBA 6, HBD 1, PSA 94.68, QED 0.21
Compound (SMILES): Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1
InChIKey: PDGAJDYMZOGCSB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.77, ALogP 3.57, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): CCCc1cc(-c2cccc(C3CCC3)c2)nc(C#N)n1
InChIKey: OKUSXRJDJJJKGN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 4.24, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: IIQHDIHUXYCPLT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.27, ALogP 5.01, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): CCCc1cc(-c2cc(C(F)(F)F)ccc2Cl)nc(C#N)n1
InChIKey: HFPVECNRVLSAHN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.72, ALogP 4.64, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2ccc(F)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: NBGOOZKZGUKSAS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.27, ALogP 4.13, HBA 3, HBD 0, PSA 49.57, QED 0.8