lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(C(=O)NC2CC(NC(=O)OCc3ccccc3)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LAPGFBUSBADRJT-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 642.7, ALogP 4.92, HBA 6, HBD 4, PSA 125.63, QED 0.23
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
InChIKey: ILZWUAWCTNWSFZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 12.23 nM (pChEMBL 7.909999847412109)
Descriptors: MW 366.47, ALogP 3.43, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@@H](C)[C@@H]2c2ccc(O)c(OC)c2)ccc1O
InChIKey: QDBUCXMBHJMGCN-JARDSOJUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 328.41, ALogP 4.27, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): Nc1cccc2c(=O)[nH]ccc12
InChIKey: SVASVGVAQIVSEZ-UHFFFAOYSA-N
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: KULJDQIWCRJQBU-FNORWQNLSA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 540.51, ALogP 4.62, HBA 4, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): COc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: GQKHMFJDTFXZNM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human full length PKCtheta
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1.Cl
InChIKey: MCMDJJBPNGLKKM-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.35, ALogP 5.96, HBA 2, HBD 0, PSA 20.31, QED 0.35
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-FXAWDEMLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O/N=C/c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: ZDSSMGFPICRDHW-VIZOYTHASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 247.22, ALogP 2.71, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C=N/O)c2)cc1F
InChIKey: OASPDDCTXCUYQB-LZYBPNLTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 261.25, ALogP 3.02, HBA 4, HBD 2, PSA 62.05, QED 0.51
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O
InChIKey: HBLUQYFUSXQGEA-LZYBPNLTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 277.71, ALogP 3.62, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1
InChIKey: ZZARJEJPLRJJQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
InChIKey: ZLRVGHXYUCPIPQ-REZTVBANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 295.7, ALogP 3.76, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1
InChIKey: IJFMLKFWTKPUEN-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 3.31, HBA 6, HBD 4, PSA 121.61, QED 0.38
Compound (SMILES): C=CCN(C)CCCCC[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: MUWQVRLDCKDCPR-URGWDIIDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.55, ALogP 6.37, HBA 3, HBD 0, PSA 32.78, QED 0.31
Compound (SMILES): CCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.Cl
InChIKey: JXPRRQCJDYYJLX-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 449.41, ALogP 5.2, HBA 5, HBD 1, PSA 45.59, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=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](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HLMCIOPRABZQAU-TYQSAAKESA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant FLAG-tagged human PCAF expressed in Baculovirus expression system using histone peptide as substrate after 10 mins in presence of [14C]-acetyl CoA by phosphorimaging analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 3033.15
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 full length recombinant human FLAG-tagged p300 expressed in baculovirus expression system using histone substrate incubated for 10 mins by radiometric gel assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 994.81, ALogP -2.59, HBA 21, HBD 12, PSA 447.85, QED 0.03
Compound (SMILES): Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
InChIKey: ZPANWZBSGMDWON-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 1 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 290.36, ALogP 4.28, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIKey: JZODKRWQWUWGCD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 336.39, ALogP 2.83, HBA 3, HBD 2, PSA 73.4, QED 0.79
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 chemotaxis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.55, ALogP 2.02, HBA 6, HBD 5, PSA 125.35, QED 0.29
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 525.57, ALogP 4.63, HBA 5, HBD 2, PSA 99.06, QED 0.47
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC
InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
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: Inhibition of CSF1R
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.48, ALogP 3.51, HBA 6, HBD 2, PSA 83.72, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JUEONDBIBADVGD-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 by stopped-flow CO2 hydration assay
Measurement: Ki = 1277 nM (pChEMBL 5.889999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 667 nM (pChEMBL 6.176000118255615)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIKey: GBZPNPQJVWRRPZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.9, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-JOCHJYFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.69, ALogP 6.25, HBA 5, HBD 0, PSA 55.2, QED 0.44
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 F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to human FP receptor by radioligand binding assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 516.57, ALogP 4.21, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): CC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: MIFPMFZKWFDLIO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 759 nM (pChEMBL 6.119999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 8625 nM (pChEMBL 5.059999942779541)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 3673 nM (pChEMBL 5.429999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.6, ALogP 7.86, HBA 3, HBD 0, PSA 21.06, QED 0.39
Compound (SMILES): CC(=O)c1cc(O)cc(O)c1
InChIKey: WQXWIKCZNIGMAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase VA preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 538.9 nM (pChEMBL 6.269999980926514)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 expressed in insect cells by HTRF method
Measurement: IC50 = 100 nM (pChEMBL 7)
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 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human sPLA2 group 5
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.73, ALogP 9.01, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIKey: JAMDNXUAYUHJLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.45, ALogP 5.4, HBA 7, HBD 1, PSA 82.81, QED 0.38
Compound (SMILES): C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O
InChIKey: VCWLZDVWHQVAJU-NEPJUHHUSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human A375 cells
Measurement: IC50 = 32430 nM (pChEMBL 4.489999771118164)
Descriptors: MW 254.33, ALogP 2.92, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)OCCc1ccccc1
InChIKey: WIKOXWOZNIRBTH-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.31, ALogP 2.81, HBA 6, HBD 2, PSA 109.9, QED 0.28
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1
InChIKey: DNAXPHDUUNPFLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.49, ALogP 3.21, HBA 5, HBD 2, PSA 79.48, QED 0.63
Compound (SMILES): CN1CCC[C@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-BQBZGAKWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Nc1ccc(O)c2ncccc12
InChIKey: YDEUKNRKEYICTH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate expressed in human UTMC2 cells assessed as free 7-amino-4-methylcoumarin release preincubated for 22 hrs followed by substrate addition by fluorescent spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC
InChIKey: BKWWNLJWEVOUOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT from human recombinant SERT expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-PDZHLSQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT from human recombinant SERT expressed in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-DQZOQLMQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT from human recombinant SERT expressed in HEK293 cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: GNURRCJPQXKFTN-HNRBIFIRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.81, ALogP 6.63, HBA 4, HBD 2, PSA 56.84, QED 0.29
Compound (SMILES): Nc1n[nH]c2ccc(-c3ccccc3Cl)cc12
InChIKey: XKAXPZKYFSNGLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 243.7, ALogP 3.47, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TXLGPGWHIIHRHH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.59, ALogP 5.79, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): CCOC(=O)/C=C/c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HIMWQCHCBXPDBE-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 3.78, HBA 10, HBD 3, PSA 142.1, QED 0.2
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 291.73, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
InChIKey: FHSZADDMYZNJFY-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to ECK
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 590.36, ALogP 4.84, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HKMQIJIERJBQIP-NSHDSACASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to ECK
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.25, ALogP 1.97, HBA 5, HBD 5, PSA 147.54, QED 0.33
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: BKNPWPRZETXJRA-OYRHEFFESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.63, ALogP 3.91, HBA 6, HBD 2, PSA 65.43, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
InChIKey: KRHBKGFRNLMKSL-JRXWSOMVSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to ECK
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 559.24, ALogP 4, HBA 6, HBD 4, PSA 124.16, QED 0.2
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: LIPBUDUJYLHQGE-HIUVJMHLSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to ECK
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 651.79, ALogP 4.73, HBA 6, HBD 3, PSA 124.93, QED 0.18
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1
InChIKey: WKDXLOVRIVCWST-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.46, ALogP 2.78, HBA 6, HBD 3, PSA 113.48, QED 0.42
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(OCCO)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: LQDNZHDYOIKMCY-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 461.65, ALogP 6.21, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(CN)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VUWAQJRSLBBCLH-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 430.64, ALogP 6.3, HBA 4, HBD 1, PSA 47.08, QED 0.53
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)CC(C)N1
InChIKey: IHDRRZZOAOZYJS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 437.68, ALogP 5.36, HBA 5, HBD 1, PSA 36.33, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: HMIDDXLVYVRYHN-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.51, ALogP 5.22, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: IOHXXLQQJOJOLB-WXJBELMVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Steroid sulfatase activity was determined in human embryonic kidney (HEK)-293 cells transfected with a sulfatase expression vector (pCMV-sulfa) using 100 uM of [14C]-DHEAS
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.62, ALogP 6.52, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of rabbit factor 10a by Lineweaver-Burke plot
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XBTLZUHJBOBKRG-HCUBDLJJSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
InChIKey: ILZWUAWCTNWSFZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human wild type TSPO expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 366.47, ALogP 3.43, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@@H](C)[C@@H]2c2ccc(O)c(OC)c2)ccc1O
InChIKey: QDBUCXMBHJMGCN-JARDSOJUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.41, ALogP 4.27, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): Nc1cccc2c(=O)[nH]ccc12
InChIKey: SVASVGVAQIVSEZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: KULJDQIWCRJQBU-FNORWQNLSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 540.51, ALogP 4.62, HBA 4, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-FXAWDEMLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O/N=C/c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: ZDSSMGFPICRDHW-VIZOYTHASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 247.22, ALogP 2.71, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C=N/O)c2)cc1F
InChIKey: OASPDDCTXCUYQB-LZYBPNLTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.25, ALogP 3.02, HBA 4, HBD 2, PSA 62.05, QED 0.51
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O
InChIKey: HBLUQYFUSXQGEA-LZYBPNLTSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human H1299 cells assessed as inhibition of 2-deoxy-D-[3H]-glucose uptake incubated for 15 mins prior to 2-deoxy-D-[3H]-glucose addition measured after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 277.71, ALogP 3.62, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1
InChIKey: ZZARJEJPLRJJQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins in presence of [gamma-33P]ATP by scintillation counter analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1
InChIKey: IJFMLKFWTKPUEN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.43, ALogP 3.31, HBA 6, HBD 4, PSA 121.61, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=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](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HLMCIOPRABZQAU-TYQSAAKESA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Tetrahymena thermophila (strain SB210)
UniProt: Q245K9
Assay: Inhibition of Tetrahymena Gcn5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3033.15
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 recombinant full length p300 (unknown origin) using N-terminal H4-20 peptide substrate incubated for 7 mins by radiometric gel assay in presence of [14C]acetyl-CoA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 994.81, ALogP -2.59, HBA 21, HBD 12, PSA 447.85, QED 0.03
Compound (SMILES): Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
InChIKey: ZPANWZBSGMDWON-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 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: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 0.5 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.36, ALogP 4.28, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIKey: JZODKRWQWUWGCD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.33, ALogP 3.69, HBA 2, HBD 2, PSA 40.46, QED 0.66
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: Binding affinity to wild type CCR2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.55, ALogP 2.02, HBA 6, HBD 5, PSA 125.35, QED 0.29
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: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 525.57, ALogP 4.63, HBA 5, HBD 2, PSA 99.06, QED 0.47
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC
InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JUEONDBIBADVGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of Helicobacter pylori beta-carbonic anhydrase by stopped-flow CO2 hydration assay
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
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: 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 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIKey: GBZPNPQJVWRRPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.9, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-JOCHJYFZSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
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: 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 = 0.5 nM (pChEMBL 9.300000190734863)
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: 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 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: HQBSTEJSIZHCBP-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 469.6, ALogP 7.86, HBA 3, HBD 0, PSA 21.06, QED 0.39
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: AIKYCZDMJFKXLS-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse sPLA2 group 5
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.73, ALogP 9.01, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIKey: JAMDNXUAYUHJLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 478.45, ALogP 5.4, HBA 7, HBD 1, PSA 82.81, QED 0.38
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1
InChIKey: DNAXPHDUUNPFLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.49, ALogP 3.21, HBA 5, HBD 2, PSA 79.48, QED 0.63
Compound (SMILES): CN1CCC[C@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-BQBZGAKWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Nc1ccc(O)c2ncccc12
InChIKey: YDEUKNRKEYICTH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate expressed in human KMH11 cells assessed as free 7-amino-4-methylcoumarin release preincubated for 22 hrs followed by substrate addition by fluorescent spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC
InChIKey: BKWWNLJWEVOUOL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE from human recombinant NET expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-PDZHLSQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE from human recombinant NET expressed in HEK293 cells
Measurement: IC50 = 6553 nM (pChEMBL 5.179999828338623)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-DQZOQLMQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE from human recombinant NET expressed in HEK293 cells
Measurement: IC50 = 6811 nM (pChEMBL 5.170000076293945)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: GNURRCJPQXKFTN-HNRBIFIRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K9
Assay: Activity at ghrelin receptor in New Zealand White rabbit gastric antral smooth muscle by calcium mobilization-based FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 568.81, ALogP 6.63, HBA 4, HBD 2, PSA 56.84, QED 0.29
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TXLGPGWHIIHRHH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.59, ALogP 5.79, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): CCOC(=O)/C=C/c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HIMWQCHCBXPDBE-MDZDMXLPSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 3.78, HBA 10, HBD 3, PSA 142.1, QED 0.2
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 291.73, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
InChIKey: FHSZADDMYZNJFY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 590.36, ALogP 4.84, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HKMQIJIERJBQIP-NSHDSACASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 536.25, ALogP 1.97, HBA 5, HBD 5, PSA 147.54, QED 0.33
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: BKNPWPRZETXJRA-OYRHEFFESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.63, ALogP 3.91, HBA 6, HBD 2, PSA 65.43, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
InChIKey: KRHBKGFRNLMKSL-JRXWSOMVSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 559.24, ALogP 4, HBA 6, HBD 4, PSA 124.16, QED 0.2
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: LIPBUDUJYLHQGE-HIUVJMHLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 651.79, ALogP 4.73, HBA 6, HBD 3, PSA 124.93, QED 0.18
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1
InChIKey: WKDXLOVRIVCWST-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.46, ALogP 2.78, HBA 6, HBD 3, PSA 113.48, QED 0.42
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(OCCO)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: LQDNZHDYOIKMCY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 > 393 nM (pChEMBL 6.406000137329102)
Descriptors: MW 461.65, ALogP 6.21, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(CN)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VUWAQJRSLBBCLH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.64, ALogP 6.3, HBA 4, HBD 1, PSA 47.08, QED 0.53