lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: PGZDJKWFBFEZJW-GUXZJOSASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1852.27
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Cl)cc2)CCNCC1
InChIKey: OCRNQQJUMSWGDR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 424.94, ALogP 2.58, HBA 5, HBD 2, PSA 77.15, QED 0.68
Compound (SMILES): Cc1ccc(OCc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)cc1C
InChIKey: JYKRLGDRZNFUQF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.48, ALogP 4, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): Cl.NCCc1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: VARYQSRVRBWBRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.3, ALogP 3.79, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CC(C)(C(=O)NCC(Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C(F)(F)F
InChIKey: VYLZSBLGYLCVCW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 440.43, ALogP 3.69, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): O=C1C(=O)c2c(ccc3c2CCCC3)C=C1F
InChIKey: QRFWSOPSYGQNHN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 230.24, ALogP 2.64, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): C[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIKey: ZUPHXNBLQCSEIA-HQJQHLMTSA-N
Target: Integrin subunit alpha 2b/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q8R2H2
Assay: Binding affinity to GP2b/3a in rat blood assessed as conformational change by measuring soluble GP2b/3a levels after 12 hrs by UV-spectrophotometric analysis
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 230.27, ALogP 1.83, HBA 2, HBD 3, PSA 65.12, QED 0.7
Compound (SMILES): S=c1[nH]nc(/N=C/c2ccc(Br)cc2)s1
InChIKey: VYSMZBGULGKBOF-VZUCSPMQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.21, ALogP 3.71, HBA 4, HBD 1, PSA 41.04, QED 0.68
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccccn2)CC3)c1
InChIKey: WPECPNUUNMGYNL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 594.72, ALogP 4.96, HBA 10, HBD 1, PSA 119.95, QED 0.27
Compound (SMILES): COc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)c(O)c1
InChIKey: CSYZVCOJJMCEPZ-HYARGMPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 23570 nM (pChEMBL 4.630000114440918)
Descriptors: MW 333.39, ALogP 4.73, HBA 4, HBD 1, PSA 51.05, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CNCC(N3CCCC3)C21
InChIKey: JMSHYBARLFGBPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.33, ALogP 2.2, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIKey: DDQFPURWRPQSGW-WPWMEQJKSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 407.82, ALogP 5.83, HBA 4, HBD 1, PSA 65.25, QED 0.39
Compound (SMILES): CC(C)C[C@H]1COC(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C(c2cc(Cl)cc(Cl)c2)N1
InChIKey: BZWHMBCHDOBTKB-VUZGARFFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 579.48, ALogP 5.4, HBA 8, HBD 2, PSA 102.44, QED 0.37
Compound (SMILES): COc1ccc(Cc2onc3c2C(=O)CC(C)(C)C3)cc1
InChIKey: LGYHEXIRPIMRCB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17A1 (unknown origin)
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 285.34, ALogP 3.43, HBA 4, HBD 0, PSA 52.33, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: MPOCZYCLOKNAKX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate incubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.51, ALogP 4.28, HBA 5, HBD 3, PSA 105.76, QED 0.45
Compound (SMILES): CC#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
InChIKey: MGPVNDOIZDIHQK-ZSAQMHHGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of wild-type HCV genotype 1b BK NS5B Cdelta55 RNA dependent RNA polymerase using RNA as substrate after 1 hr in presence of NTPs by [33P]-CTP based topcount assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 524.18, ALogP -1.13, HBA 11, HBD 6, PSA 244.14, QED 0.17
Compound (SMILES): Cc1cccc2c1CCN2C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C
InChIKey: IJAXWFLIUCOTSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.47, ALogP 3.53, HBA 3, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(OCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: VNIROKIVWRXGRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 769.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 494.4, ALogP 4.12, HBA 5, HBD 3, PSA 110.52, QED 0.39
Compound (SMILES): CCC1(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: HTGYFQGYLZPRLD-UFYCRDLUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 524.66, ALogP 2.52, HBA 7, HBD 3, PSA 143.14, QED 0.37
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cccs2)c(N2CCCCCC2)nc1N
InChIKey: OFQZNQDHIWJEAL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 2417 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.46, ALogP 1.79, HBA 7, HBD 4, PSA 134.01, QED 0.49
Compound (SMILES): O=C(NC1CC1)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccn1
InChIKey: MGMRTFVVFOMBEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 452.53, ALogP 4.29, HBA 6, HBD 1, PSA 80.49, QED 0.49
Compound (SMILES): COC[C@@H](C)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC(C)C)CC2)c2nc(-c3cccc(F)c3)ccc2n1
InChIKey: UBOMOBBLLYWFNU-UIFIKXQLSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 509.63, ALogP 4.71, HBA 7, HBD 4, PSA 113.09, QED 0.33
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)Nc1cccnc1
InChIKey: LZWDXCJPPLHLQH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.33, ALogP 2.2, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): CC1(C)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: QEQUHVRIJFFOKD-LMOJIFKQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 875.99, ALogP -0.46, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)o1
InChIKey: RNHNQORGLGCJLQ-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE6C expressed in Baculovirus infected Sf9 insect cells using FAM-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 435.49, ALogP 4.65, HBA 6, HBD 1, PSA 87.91, QED 0.44
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(-c2ccccc2)cc1
InChIKey: FHKFHTMCQMFFEY-AOYPEHQESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 4.03, HBA 6, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-n3ccnc3)c12
InChIKey: RIDMLRBIZLZHIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 360.38, ALogP 3.58, HBA 7, HBD 1, PSA 94.65, QED 0.53
Compound (SMILES): CCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIKey: QKPQTHQXGQUXRX-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.53, ALogP 4.14, HBA 5, HBD 0, PSA 87.9, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RPQDGHFXKHJVSM-NTCAYCPXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 401.51, ALogP 4.45, HBA 4, HBD 3, PSA 74.25, QED 0.4
Compound (SMILES): COc1cccc(F)c1-c1ccnc(Nc2cccc(Cn3cnc4ccccc43)c2)n1
InChIKey: MDOPSPOMDXUNGM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.47, ALogP 5.43, HBA 6, HBD 1, PSA 64.86, QED 0.39
Compound (SMILES): COCCCN1CCC(CNC(=O)c2cccc3c(Cl)c(C(C)C)nn23)CC1
InChIKey: RDZZCVLXIKBNCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.96, ALogP 3.59, HBA 5, HBD 1, PSA 58.87, QED 0.68
Compound (SMILES): O=C(CCCCCc1ccc(O)c(F)c1)N1CCOC1=O
InChIKey: JPKLFPWCXSDZOS-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.31, ALogP 2.61, HBA 4, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cscn2)c1)c1ccccc1
InChIKey: UTRPLZGACFVGID-FCHUYYIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.55, ALogP 5.4, HBA 6, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): CCCCCCCCOc1ccc(-n2cc(C(=O)O)c(C)n2)cc1C#N
InChIKey: IRAUXYRDICTKEP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 355.44, ALogP 4.49, HBA 5, HBD 1, PSA 88.14, QED 0.63
Compound (SMILES): COc1ccc2cc([C@]3(OC)C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C3)ccc2c1
InChIKey: JVNRKTQZIXOLJM-FZVJHNRXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 794.89, ALogP 4.67, HBA 9, HBD 3, PSA 169.44, QED 0.28
Compound (SMILES): Cc1ccccc1-c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: KISQVXOQTARTQP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin) preincubated with NADPH followed by DBF substrate addition after 30 mins by fluorescence based assay
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 252.27, ALogP 4.05, HBA 2, HBD 1, PSA 58.93, QED 0.55
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCC(=O)N2CCNCC2)cc1
InChIKey: NACVEUIUKZPVQS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-R(-)-alpha-Methyl[imidazole-2.5(n)]histamine from human recombinant histamine H3 receptor expressed in CHOK1 cell membranes after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.55, ALogP 2.86, HBA 5, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1ccccc1
InChIKey: UPQRVKINPRUCHM-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 34350 nM (pChEMBL 4.460000038146973)
Descriptors: MW 340.38, ALogP 4.73, HBA 3, HBD 0, PSA 43.37, QED 0.39
Compound (SMILES): CN(CCc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: JGYSWXUWDDXLGJ-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of SDF-1 binding to CXCR4 (unknown origin)
Measurement: IC50 > 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 428.58, ALogP 3.79, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1O
InChIKey: MGWGBEACYGLYEY-LCYFTJDESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s immunoproteasome beta5 chymotrypsin-like activity in human spleen using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 326.38, ALogP 2.66, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIKey: USVYVEUGCBHMNU-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 676.75, ALogP 5.55, HBA 9, HBD 2, PSA 114.76, QED 0.25
Compound (SMILES): CCc1ccc(OCc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)cc1
InChIKey: ZMHSTSIVKKHHKD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 411.48, ALogP 3.95, HBA 6, HBD 2, PSA 101.41, QED 0.55
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(N3CCCCC3)cc2OC)cc1OC
InChIKey: BZOJKFHBSXBBAG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 383.49, ALogP 4.69, HBA 5, HBD 0, PSA 48, QED 0.65
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cncc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: GBYQJYZGYZEDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 549.68, ALogP 6.22, HBA 6, HBD 2, PSA 96.45, QED 0.3
Compound (SMILES): COc1ccc(F)cc1-c1ccc2c(NC(=O)c3ccc(C(=O)NO)cc3)n[nH]c2c1
InChIKey: SQJVUESUDKANGQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.4, ALogP 3.75, HBA 5, HBD 4, PSA 116.34, QED 0.29
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: BUJDICBPYGHUSZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 507.59, ALogP 3.16, HBA 5, HBD 0, PSA 97.61, QED 0.53
Compound (SMILES): Cl.NCCc1ccc(OCc2ccc(F)cc2)cc1
InChIKey: XWDUCSDFSDNDGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.3, ALogP 2.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): O/N=C(/CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: PPEUMDWFICZDCN-SILNSSARSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 295.39, ALogP 4.25, HBA 4, HBD 1, PSA 50.41, QED 0.52
Compound (SMILES): C[C@@H](CO)CNc1nc(Nc2ccc(Br)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: ITDDWAGLELJREK-CYBMUJFWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.37, ALogP 4.49, HBA 7, HBD 3, PSA 87.89, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CCC3)cc2)c2ccccc2n1
InChIKey: ZAMLOQURNLSSNA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.54, ALogP 3.22, HBA 6, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)cn2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: NHRSAJDIZDNZLL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 489.61, ALogP 6.46, HBA 5, HBD 1, PSA 77.88, QED 0.27
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)C4CCCCC4)cc3)ccc2n1
InChIKey: NOAJKGRXYGVMJO-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 418.55, ALogP 3.65, HBA 6, HBD 4, PSA 118.95, QED 0.47
Compound (SMILES): NC(=S)c1ccc2c(c1)CCO2
InChIKey: SOAROQIQNPHLJX-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 927000 nM (pChEMBL 3.0299999713897705)
Descriptors: MW 179.24, ALogP 1.26, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F
InChIKey: AEJACXAFHXBVHF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 569.68, ALogP 4.83, HBA 8, HBD 1, PSA 96.25, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC2CC2)cc1
InChIKey: XNWNFFDDUUYNEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.57, ALogP 4.93, HBA 4, HBD 1, PSA 68.17, QED 0.44
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIKey: LNSHLOHDLFVHNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.48, ALogP 3.53, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1ncncc1-c1cc(Cl)cc2c1nc(N1CC3(CNC3)C1)n2Cc1ccc(F)cc1
InChIKey: AYHMANSGNZEDBM-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 448.93, ALogP 4.05, HBA 6, HBD 1, PSA 58.87, QED 0.51
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)N1CCN(CCO)CC1
InChIKey: PJHDCPMGFZJYEZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 490.63, ALogP 1.09, HBA 8, HBD 3, PSA 104.12, QED 0.32
Compound (SMILES): COc1cccc(-c2ccc(-c3ccccc3)o2)c1
InChIKey: MKCHCBNKIKQUQS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21 (DE3) pre-incubated for 30 mins using TS2 substrate in presence of NADPH by colorimetric microplate assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 250.3, ALogP 4.62, HBA 2, HBD 0, PSA 22.37, QED 0.68
Compound (SMILES): CC(C)(CC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@H]2CCC[C@H]21)C(=O)O
InChIKey: SGXRDFNGXSGBQZ-CWDLOFLHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 490.6, ALogP 5.55, HBA 4, HBD 1, PSA 87.15, QED 0.55
Compound (SMILES): O=C(O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CCC(NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)C(=O)O)C(=O)NCC(=O)O)NC(=O)CCC(NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)C(=O)O
InChIKey: RADMLKGKPMWXFJ-ZNGCQIMJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1673.68
Compound (SMILES): Cc1ccc(CNc2nc(N3CCOCC3)nc3c2ncn3-c2cccc(F)c2)nc1
InChIKey: BAQIAIILGUBBID-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.46, ALogP 3.11, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): Cc1nc(C)c(COc2ccc(CC(O)C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: ZAZZXDSHKIQDMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 270.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 745.97, ALogP 7.39, HBA 10, HBD 3, PSA 144.27, QED 0.08
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)N(C)c3ccccc3)cc2N1C1CC1
InChIKey: XCMLVRQFLSFMKU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 349.43, ALogP 3.3, HBA 3, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): C=CCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: GIXIYLOKYKETBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 298.35, ALogP 1.06, HBA 5, HBD 2, PSA 76.02, QED 0.64
Compound (SMILES): C[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4OC4CC4)n3)cc21
InChIKey: FUZOISPBFQGDJS-RUZDIDTESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 438.49, ALogP 3.85, HBA 8, HBD 3, PSA 126.88, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccccc4Br)ccc3o2)cc1OC
InChIKey: CJDLUJLMSNNDEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 453.29, ALogP 5.53, HBA 5, HBD 1, PSA 73.59, QED 0.43
Compound (SMILES): COc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: RWBJCUAOUVLGKH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 455.38, ALogP 5.38, HBA 4, HBD 1, PSA 60.69, QED 0.46
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2ccc(C(=N)N)cc12
InChIKey: BRYPPEXLQKCEQF-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.52, ALogP 3.29, HBA 6, HBD 4, PSA 138.88, QED 0.19
Compound (SMILES): CC(C)Cc1ccc(C(C)C2(O)CS(=O)(=O)C2)cc1
InChIKey: WHTJUEJBCMZSFC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in RBL1 cells assessed as reduction in LTB4 production using A23187-induced arachidonic acid as substrate preincubated for 2 hrs followed by A23187 addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.41, ALogP 2.15, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIKey: VYXSDIPOJBFWHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin)
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 515.52, ALogP 4.46, HBA 7, HBD 3, PSA 123.13, QED 0.3
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccncc2)c1
InChIKey: SMEDYRIIZMHYEO-AATRIKPKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: IXUYJWPVHDEAHX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 341.84, ALogP 3.82, HBA 3, HBD 1, PSA 41.03, QED 0.79
Compound (SMILES): C[C@H]1[C@H]2[C@@H](O[C@@]3(O)[C@@H]1OC(C)(C)[C@H]3O)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C
InChIKey: PRRFBBLMAVXSBR-YRMODFLYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 636.82, ALogP 2.09, HBA 10, HBD 6, PSA 158.3, QED 0.25
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](O)CN)C(=O)O
InChIKey: GNRAWVBLDFKCTG-ZNMIVQPWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-leucine-p-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by UV-visible spectrophotometric method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.43, ALogP -0.65, HBA 6, HBD 6, PSA 161.98, QED 0.31
Compound (SMILES): C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1cccc(F)c1
InChIKey: DPKOIOCZXMATFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 53290 nM (pChEMBL 4.269999980926514)
Descriptors: MW 351.38, ALogP 3.45, HBA 4, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): O=S1(=O)CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: YSZHRHSKTZIEIL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 528.52, ALogP 2.96, HBA 9, HBD 2, PSA 121.69, QED 0.36
Compound (SMILES): Cc1cccc(C2CN(C(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIKey: SVCKTJPCTMTJIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 1, PSA 72.11, QED 0.77
Compound (SMILES): COC(=O)c1cc(-c2cn(C(C)C)c3ccccc23)n[nH]1
InChIKey: TUZFGQFWBUTVGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human full-length carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 283.33, ALogP 3.4, HBA 4, HBD 1, PSA 59.91, QED 0.75
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIKey: YGFPIHVPJZOXLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 551.58, ALogP 1.61, HBA 13, HBD 1, PSA 134.11, QED 0.27
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2NC(C)(C)C)ccc1OCCCN1C(=O)c2ccccc2C1=O
InChIKey: OXSVJHPVPHVOFH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 533.03, ALogP 5.94, HBA 7, HBD 1, PSA 85.17, QED 0.22
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ccccc1OCC(F)(F)F)CCC(C)(C)C2
InChIKey: OWTDJGCKDWJAIU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.88, ALogP 5.06, HBA 3, HBD 1, PSA 43.26, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: HYYJLZLIZFYDGH-CYWOPNSYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha protein degradation in human MCF7 cells assessed as reduction in ERalpha protein levels incubated for 24 hrs by In-cell western assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 689.9, ALogP 8.54, HBA 5, HBD 4, PSA 112.68, QED 0.11
Compound (SMILES): Nc1ncnc2c1c(-c1c[nH]c3ncccc13)nn2C1CCc2ccccc2C1
InChIKey: BHDPQQOSPSLOFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.44, ALogP 3.68, HBA 6, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): O=C(CCCCCCN(Cc1ccccc1)Cc1ccccc1)NO
InChIKey: DTZPKSVXYRJCGJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.47, ALogP 4.14, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): CN(Cc1ccccc1OCCCCC(C)(C)C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: RDTZXAYSBVNVKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of yeast GAL4 DNA binding domain-fused PPARdelta LBD (unknown origin) expressed in CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 5.88, HBA 4, HBD 1, PSA 79.98, QED 0.37
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cnccn4)cc(Cl)cc32)cc(C)c1F
InChIKey: VTXZUCJQZYXKIF-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 450.95, ALogP 4.36, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): CC(C)c1cn2cccc(-c3nnc(C4CCN(CC5CCOCC5)CC4)o3)c2n1
InChIKey: HDHGCJGOXINBMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 409.53, ALogP 4.11, HBA 7, HBD 0, PSA 68.69, QED 0.63
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=S
InChIKey: IIYOCBNZOLLZCM-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.86, ALogP 5.09, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CC1(C)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YSZTVMQFORZYJG-LUKCZKMGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 839.96, ALogP -1.22, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): O=C1C(c2ccccc2)N(S(=O)(=O)c2ccc(Br)cc2)C(=O)C(c2ccccc2)N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: PFDDVBQKOQRERD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 50.62 nM (pChEMBL 7.300000190734863)
Descriptors: MW 704.42, ALogP 5.44, HBA 6, HBD 0, PSA 108.9, QED 0.26
Compound (SMILES): N#Cc1ccccc1COC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIKey: WYXUJDKWALSCJL-DMVWFOPNSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 418.82, ALogP 1.75, HBA 9, HBD 2, PSA 132.1, QED 0.6
Compound (SMILES): O=C(CCCN1CCc2ccccc2C(O)C1)c1ccc(F)cc1
InChIKey: DEXZMTALSUUCLG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.4, ALogP 3.38, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC(F)(F)F
InChIKey: WQXORXCPXXDTAR-CMPKWODGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.53, ALogP 4.96, HBA 6, HBD 2, PSA 87.49, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JNQFWBSHMGXTQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 462.92, ALogP 4.54, HBA 6, HBD 2, PSA 113.52, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: RSLVJLAOGSUGOR-UDWIEESQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 26.13 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.88, ALogP 1.83, HBA 6, HBD 2, PSA 108.3, QED 0.56