lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: QWYCIFIBXBFIIB-GDMKKCQDSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF HAT domain (493-658) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 53570 nM (pChEMBL 4.269999980926514)
Descriptors: MW 2841.93
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FECYHHBVEVOILN-GDMKKCQDSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF HAT domain (493-658) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 58470 nM (pChEMBL 4.230000019073486)
Descriptors: MW 2841.93
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)[C@H](C)O
InChIKey: SATALGVJXYLVMN-HJRXVMLTSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF HAT domain (493-658) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 60540 nM (pChEMBL 4.21999979019165)
Descriptors: MW 3008.06
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O
InChIKey: YGZKIOPJGFQDSR-QGSWMBNESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 994.81, ALogP -2.59, HBA 21, HBD 12, PSA 447.85, QED 0.03
Compound (SMILES): CC(=O)N(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: SGLOCIXOQYYXBE-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.4, ALogP 4.73, HBA 5, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CCN(CCO)CCCCC[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: YYBJFXVPOLZSBP-URGWDIIDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.01, ALogP 5.2, HBA 4, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): C=CCN(C)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NHSFYDHCWSMLJA-XUTJKUGGSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 460.61, ALogP 5.56, HBA 3, HBD 0, PSA 40.62, QED 0.32
Compound (SMILES): CCN(CC)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NJPKKNHLXHTMLK-XUTJKUGGSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 462.62, ALogP 5.79, HBA 3, HBD 0, PSA 40.62, QED 0.39
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1
InChIKey: BTHLZKFLHOUZNZ-AYRHNUGRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 571.7, ALogP 3.43, HBA 7, HBD 3, PSA 139.9, QED 0.38
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: SFTJBZSYFBMXOQ-AYRHNUGRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 566.68, ALogP 3.29, HBA 7, HBD 3, PSA 154.46, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1
InChIKey: AHTSGKZDIBYODR-AYRHNUGRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 566.68, ALogP 3.29, HBA 7, HBD 3, PSA 154.46, QED 0.4
Compound (SMILES): CN([C@H]1CC[C@H](CCCCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KWDTUWVYRBUKHP-XUTJKUGGSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.62, ALogP 3.73, HBA 5, HBD 2, PSA 81.08, QED 0.41
Compound (SMILES): CCN(CC)C(=O)CCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: MSQHNIYPIBAWIF-KESTWPANSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.61, ALogP 5.31, HBA 3, HBD 0, PSA 57.69, QED 0.43
Compound (SMILES): CCN(CC)C(C)(C)CCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: KHIFRQHKENLDSJ-AQYVVDRMSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 490.68, ALogP 6.57, HBA 3, HBD 0, PSA 40.62, QED 0.33
Compound (SMILES): CCN(CC)C1(CCCC[C@H]2CC[C@H](N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIKey: CMQCZZNYIFRNDR-AQYVVDRMSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.66, ALogP 6.32, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1
InChIKey: ADSUKSQQYWNBGE-LLZJGCNPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 566.68, ALogP 3.29, HBA 7, HBD 3, PSA 154.46, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccncc2)cc1
InChIKey: BSYYAVSXHHIAFT-OEMFJLHTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccnc2)cc1
InChIKey: AVAXSGXOQJUXHZ-OEMFJLHTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
InChIKey: ZPANWZBSGMDWON-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.36, ALogP 5, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1cc(Cc2ccccc2)c(Cc2ccccc2)cc1O
InChIKey: SQDMOCPHIXUCCE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-conjugated BH3-Bak peptide from human recombinant Bcl-XL expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.36, ALogP 4.28, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccn2)cc1
InChIKey: UNCVRLMOEPDIDB-ODGPQVTHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cnccc2C)cc1
InChIKey: DCDFVKDUIGKXRF-UMXIMWEHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 556.69, ALogP 3.12, HBA 7, HBD 3, PSA 143.56, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccnc2Cl)cc1
InChIKey: BBMJJSLSNUWCEV-IEIRFRATSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 577.1, ALogP 3.47, HBA 7, HBD 3, PSA 143.56, QED 0.37
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1
InChIKey: KOGCUICFFHZSOM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 474.39, ALogP 4.53, HBA 6, HBD 2, PSA 83.72, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIKey: JZODKRWQWUWGCD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 222.33, ALogP 3.69, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O
InChIKey: SZINUGQCTHLQAZ-DQYPLSBCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.39, ALogP 2.83, HBA 3, HBD 2, PSA 73.4, QED 0.79
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc3ccccc3c1)C(=O)C2
InChIKey: HRHVVNHNDMQNFZ-ZHACJKMWSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to human FP receptor by radioligand binding assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 575.54, ALogP 6.45, HBA 5, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: KODUWBVRDNFSES-IEIRFRATSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 547.7, ALogP 3.48, HBA 7, HBD 3, PSA 130.67, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nccn2C)cc1
InChIKey: OZAJPIULESPARZ-ILWGZMRPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 545.66, ALogP 2.15, HBA 8, HBD 3, PSA 148.49, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nc(C)cs2)cc1
InChIKey: RAWKRQUFGGLXQI-ILWGZMRPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 562.71, ALogP 3.18, HBA 8, HBD 3, PSA 143.56, QED 0.4
Compound (SMILES): CSc1ccc(C(=O)NC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: FUTBXMDGBHHNLB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 509.55, ALogP 2.02, HBA 6, HBD 5, PSA 125.35, QED 0.29
Compound (SMILES): CSc1ccc(C(=O)NC2CC(N)CCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: MRHMWFQAZDBYRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as inhibition of MCP1-induced calcium influx by FLIPR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.58, ALogP 2.53, HBA 6, HBD 5, PSA 139.34, QED 0.28
Compound (SMILES): CSc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: IRFAACFLDYQOTR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as inhibition of MCP1-induced calcium influx by FLIPR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.64, ALogP 3.91, HBA 5, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): Cc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: NLONFJGNHQMKBJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 490.57, ALogP 3.5, HBA 4, HBD 3, PSA 73.47, QED 0.53
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12
InChIKey: OFVLGDICTFRJMM-DXMYQVORSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: FWIVDMJALNEADT-SFTDATJTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 525.57, ALogP 4.63, HBA 5, HBD 2, PSA 99.06, QED 0.47
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: ZSBBNVKFXKZFBE-YQVYFVOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 712.79, ALogP 4.39, HBA 8, HBD 2, PSA 142.61, QED 0.28
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC
InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nc(C(C)C)cs2)cc1
InChIKey: QUIQWGISSRRKQP-NKKJXINNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 590.77, ALogP 4, HBA 8, HBD 3, PSA 143.56, QED 0.36
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2sc(C)nc2C)cc1
InChIKey: DJRVVLWXUBGPPP-ACIOBRDBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 576.74, ALogP 3.49, HBA 8, HBD 3, PSA 143.56, QED 0.39
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ncc(C)s2)cc1
InChIKey: YURRZFQQYWIPGX-ILWGZMRPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 562.71, ALogP 3.18, HBA 8, HBD 3, PSA 143.56, QED 0.4
Compound (SMILES): COc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: IUSFFNDPSOJVFY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as inhibition of MCP1-induced calcium influx by FLIPR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.57, ALogP 3.2, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccc(F)c(F)c2)cc1
InChIKey: QKRZDRHJZWTKRQ-OAQYLSRUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.42, ALogP 3.65, HBA 4, HBD 3, PSA 81.67, QED 0.43
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIKey: IBHNEKVLDKCEQY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R (unknown origin) assessed as inhibition constant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.48, ALogP 3.51, HBA 6, HBD 2, PSA 83.72, QED 0.61
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccccc1
InChIKey: LTMXOVNSECYFSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.51, ALogP 5.14, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): COc1cccc(CN2C(=O)CC3(C)CCCC(/C=C/C(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)=C23)c1
InChIKey: OIDRWTDKINPYNQ-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reversal of inhibition of forskolin-induced cAMP production
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 555.51, ALogP 5.3, HBA 6, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccsc1
InChIKey: DUVDFBHAXHAWFR-AEGPPILISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.48, ALogP 2.15, HBA 5, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: YOJBVDOLDVVFSO-YSIASYRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 479.6, ALogP 1.99, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JUEONDBIBADVGD-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 229.26, ALogP 0.35, HBA 3, HBD 2, PSA 97.46, QED 0.78
Compound (SMILES): CC1(N2CCC(n3c([C@@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@@H]2Cc2cccs2)cc1
InChIKey: HBEDNENASUYMPO-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.47, ALogP 3.44, HBA 5, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1
InChIKey: NBVPPLDMTKVENW-OAQYLSRUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 403.44, ALogP 3.08, HBA 5, HBD 4, PSA 101.9, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2CCc2ccccc2)cc1
InChIKey: SZCZAFXQJRHUES-JOCHJYFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.47, ALogP 3.77, HBA 4, HBD 3, PSA 81.67, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H]1C(=O)Nc2ccccc2N1Cc1ccc(C(=O)NO)cc1
InChIKey: PRJIYLHPVUWCFX-OAQYLSRUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 468.55, ALogP 3.83, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIKey: GBZPNPQJVWRRPZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 375.9, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2Oc2ccccc2)c1
InChIKey: NSOMTOOLHNHIJA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 395.43, ALogP 5, HBA 4, HBD 0, PSA 48, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2o1
InChIKey: CTRIJHIVZHRDHX-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 509.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.9, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1cccc(NS(C)(=O)=O)c1
InChIKey: LTPMAMKKBKZMKQ-YSIASYRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.6, ALogP 1.99, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
InChIKey: ZAJWZYOGSAVOOQ-SESVDKBCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.63, ALogP 2.01, HBA 6, HBD 2, PSA 121.88, QED 0.54
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(S(=O)(=O)NC)cc1
InChIKey: FUPOZVCALWJWNA-YSIASYRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.6, ALogP 1.53, HBA 6, HBD 3, PSA 130.67, QED 0.49
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1cccc(S(=O)(=O)NC)c1
InChIKey: AYFRUPJRCLMPCX-YSIASYRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 479.6, ALogP 1.53, HBA 6, HBD 3, PSA 130.67, QED 0.49
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CC1(N2CCC(n3c([C@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-NRFANRHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CN1CCC[C@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-QFIPXVFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(S(C)(=O)=O)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: ZJQLCFIUFKGFMA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.69, ALogP 6.25, HBA 5, HBD 0, PSA 55.2, QED 0.44
Compound (SMILES): COCCC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: SIJSCVJIJBPGEP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 406.42, ALogP 3.5, HBA 6, HBD 2, PSA 105.68, QED 0.51
Compound (SMILES): Cc1nc(-c2nc(N3CCOCC3)[nH]c2-c2ccc3ncnn3c2)ccc1F
InChIKey: CIRCIOIQLMLPCO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 379.4, ALogP 2.47, HBA 7, HBD 1, PSA 84.23, QED 0.59
Compound (SMILES): Cc1nc(-c2nc(N3CCN(C)CC3)[nH]c2-c2ccc3ncnn3c2)ccc1F
InChIKey: GFFUTKZTEQGNEL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.44, ALogP 2.38, HBA 7, HBD 1, PSA 78.24, QED 0.58
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2C(=O)Nc3ccccc3N2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: FVHMNGNXRLURJL-XMMPIXPASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.55, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CNC(=O)[C@H]2Cc2ccccc2)cc1
InChIKey: BAGHRWNLKMAZMR-MRXNPFEDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 353.38, ALogP 0.88, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CNC(=O)[C@H]2Cc2c[nH]c3ccccc23)cc1
InChIKey: PELASOGQJSUMMW-GOSISDBHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.42, ALogP 1.36, HBA 4, HBD 4, PSA 114.53, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CNC(=O)[C@H]2Cc2cccs2)cc1
InChIKey: MLRJDCCBCWNZMV-CQSZACIVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 359.41, ALogP 0.94, HBA 5, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2cccs2)cc1
InChIKey: HBEDNENASUYMPO-LJQANCHMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.47, ALogP 3.44, HBA 5, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): COc1cccc(CN2C(=O)CC3(C)CCCC(/C=C/C(=O)NS(=O)(=O)c4ccc(F)c(F)c4)=C23)c1
InChIKey: KLSVHZDRIZUKOZ-DHZHZOJOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor by radioligand binding assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 516.57, ALogP 4.21, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)CC)cc1
InChIKey: NQJRWXSEROIEBL-SESVDKBCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 493.63, ALogP 2.38, HBA 6, HBD 3, PSA 130.67, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(C(=O)N[C@@H](CC2(C)CCCC2)C(=O)N[C@@H]2C(=O)CO[C@H]2CC)cc1
InChIKey: RPTVKXZZMRFLSY-ACIOBRDBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 521.68, ALogP 3.16, HBA 6, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: UUBUEFKXOTVGTJ-YTQUADARSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 533.57, ALogP 2.88, HBA 6, HBD 3, PSA 130.67, QED 0.45
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)C(C)C)cc1
InChIKey: PYUCRBRSVPPZAU-ILWGZMRPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 507.65, ALogP 2.77, HBA 6, HBD 3, PSA 130.67, QED 0.45
Compound (SMILES): CC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: MIFPMFZKWFDLIO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.03, ALogP 7.64, HBA 3, HBD 0, PSA 21.06, QED 0.41
Compound (SMILES): CC1(N2CCC(n3c(-c4ccc5cc[nH]c5c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: NPOOASADSCQJAU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.64, ALogP 7.32, HBA 3, HBD 1, PSA 36.85, QED 0.36
Compound (SMILES): CC1(N2CCC(n3c(-c4cc5ccccc5o4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: AGSZYJIDXUVIHA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 441.62, ALogP 7.59, HBA 4, HBD 0, PSA 34.2, QED 0.33
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: HQBSTEJSIZHCBP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 469.6, ALogP 7.86, HBA 3, HBD 0, PSA 21.06, QED 0.39
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccc(F)c(C)n3)c(-c3ccc4ncnn4c3)[nH]2)CC1
InChIKey: GFLLKSLFGFQMPG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 420.45, ALogP 2.3, HBA 7, HBD 1, PSA 95.31, QED 0.55
Compound (SMILES): Cc1nc(-c2nc(N3CCN(S(C)(=O)=O)CC3)[nH]c2-c2ccc3ncnn3c2)ccc1F
InChIKey: BJFZENQVDHGYIC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.51, ALogP 1.71, HBA 8, HBD 1, PSA 112.38, QED 0.5
Compound (SMILES): Cc1nc(-c2nc(N)[nH]c2-c2ccc3nccnc3c2)ccc1F
InChIKey: AZDQJYNHHKSZIJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 320.33, ALogP 3.11, HBA 5, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): Cc1cccc(-c2nc(N)sc2-c2ccc3nccnc3c2)n1
InChIKey: CDWAWRXNIKGRMR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIKey: LZSPMCXLIBZRHM-SANMLTNESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 487.6, ALogP 6.17, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC(=O)c1cc(O)cc(O)c1
InChIKey: WQXWIKCZNIGMAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 152.15, ALogP 1.3, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NNc4ccccc4)cc32)c(C)c1CCC(=O)O
InChIKey: GCZQBFMPHLFNIO-MOSHPQCFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.49, ALogP 3.9, HBA 4, HBD 5, PSA 123.32, QED 0.28
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: AIKYCZDMJFKXLS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 490.73, ALogP 9.01, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCCC2)c(C)c1
InChIKey: PTLMRHVAGWFRJQ-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.57, ALogP 5.78, HBA 3, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): COc1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)cc1
InChIKey: FMLPBXPSIJPCHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.52, ALogP 2.87, HBA 5, HBD 2, PSA 122.78, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cccc3ccccc13)n2CCC(N)=O
InChIKey: RKZNPODFSYTGAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.55, ALogP 4.02, HBA 4, HBD 2, PSA 113.55, QED 0.37
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc3ccccc3c1)n2CCC(N)=O
InChIKey: MGKBRQHUVOICMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 491.55, ALogP 4.02, HBA 4, HBD 2, PSA 113.55, QED 0.37
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cocn1)n2CCC(N)=O
InChIKey: IJAHGFUMVAVXQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.44, ALogP 1.85, HBA 6, HBD 2, PSA 139.58, QED 0.48
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cnco1)n2CCC(N)=O
InChIKey: XMLWBUIPQKVCLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.44, ALogP 1.85, HBA 6, HBD 2, PSA 139.58, QED 0.48
Compound (SMILES): CC(C)C(=O)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: PUQHWQFKZDOVQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 517.61, ALogP 3.76, HBA 6, HBD 2, PSA 130.62, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(C(=O)c3ccccc3)s1)n2CCC(N)=O
InChIKey: DUXYZTPLTJYCNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 551.63, ALogP 4.16, HBA 6, HBD 2, PSA 130.62, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Oc3ccccc3)s1)n2CCC(N)=O
InChIKey: FZABWTFNUIVAHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 539.62, ALogP 4.72, HBA 6, HBD 2, PSA 122.78, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cccnc3)s1)n2CCC(N)=O
InChIKey: DQTBORZYKZITIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524.61, ALogP 3.99, HBA 6, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccncc3)s1)n2CCC(N)=O
InChIKey: CFHJARLUPRYYAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 524.61, ALogP 3.99, HBA 6, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ncco3)s1)n2CCC(N)=O
InChIKey: QJFLIPZTKYALQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.57, ALogP 3.58, HBA 7, HBD 2, PSA 139.58, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3nccs3)s1)n2CCC(N)=O
InChIKey: OZHGDLXRBXUSOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 530.64, ALogP 4.05, HBA 7, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3csc(N)n3)s1)n2CCC(N)=O
InChIKey: MMBNQDYIJPDYEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.65, ALogP 3.63, HBA 8, HBD 3, PSA 152.46, QED 0.29
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CCC(N)=O
InChIKey: PKFGOSVXYYLDNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.58, ALogP 3.31, HBA 6, HBD 3, PSA 142.23, QED 0.31
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCNCC3)s1)n2CCC(N)=O
InChIKey: CABJCPPEBOXLNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 531.64, ALogP 2.33, HBA 7, HBD 3, PSA 128.82, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCOCC3)s1)n2CCC(N)=O
InChIKey: OGGVVKWMWABYPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 532.63, ALogP 2.76, HBA 7, HBD 2, PSA 126.02, QED 0.38
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccnc(C#N)c3)s1)n2CCC(N)=O
InChIKey: ZHVDERXJUYELSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549.62, ALogP 3.86, HBA 7, HBD 2, PSA 150.23, QED 0.32
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cncc(C#N)c3)s1)n2CCC(N)=O
InChIKey: PKTNBTZGPAUVEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 549.62, ALogP 3.86, HBA 7, HBD 2, PSA 150.23, QED 0.32
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)[nH]1
InChIKey: ZOGNMJNQBLFBPT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 intracellular autophosphorylation of ErbB2 in human BT474 cells by DELFIA assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 586.11, ALogP 5.94, HBA 8, HBD 3, PSA 109, QED 0.16
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4ccc(CN(C)C)cc4)cc23)ccc2[nH]ccc12
InChIKey: AGJAPEBQOOHERM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human full length PKCtheta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(C=O)s1)n2CCC(N)=O
InChIKey: KARRXYMCFAILBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.53, ALogP 2.74, HBA 6, HBD 2, PSA 130.62, QED 0.4
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIKey: UGLKWJMRDXWSJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 520.39, ALogP 3.63, HBA 4, HBD 2, PSA 113.55, QED 0.4