lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCc1cc2cc(-c3cncc4ccccc34)ccc2[nH]1
InChIKey: FLPMQCCKRZPVQD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 273.34, ALogP 3.84, HBA 2, HBD 2, PSA 54.7, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2)cc1OC
InChIKey: GDSSFOTXAXIJJQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.57, ALogP 4.62, HBA 5, HBD 1, PSA 69.26, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(Cc2ccc(F)cc2)n1C
InChIKey: AUIMANNGJNATPA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 530.48, ALogP 4.98, HBA 7, HBD 1, PSA 91.29, QED 0.37
Compound (SMILES): C[C@H](O)[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccccc1
InChIKey: FVCOQLYUVRKGOP-KPZWWZAWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 342.83, ALogP 3.68, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4cnn5c4CCCC5)n3)nc2)CC1
InChIKey: YJBGQSYONUDUCN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 408.49, ALogP 2.71, HBA 8, HBD 1, PSA 75, QED 0.71
Compound (SMILES): CC(C)Oc1ccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc1
InChIKey: FOMVMDQPPYKUIP-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 439.44, ALogP 3.07, HBA 6, HBD 3, PSA 103.37, QED 0.68
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CNCCC(=O)O)cc3)no2)noc1-c1ccccc1
InChIKey: JBVFAFKPHVNVMK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 462.51, ALogP 4.11, HBA 8, HBD 3, PSA 134.51, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2ccc(N3CCNCC3)cc21
InChIKey: QNUZTODQUSLYJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.45, ALogP 1.85, HBA 4, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ccsn2)c1
InChIKey: TUKPHEJXTHIWGC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.48, ALogP 4.59, HBA 6, HBD 1, PSA 78.25, QED 0.63
Compound (SMILES): Cc1cc(OC2CCC2)cc(C(=O)Nc2ccccn2)n1
InChIKey: QBGHXFSDFNVRQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 283.33, ALogP 2.97, HBA 4, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CN(C)C(=O)c1cccc(C(O)(c2ccccc2)c2nc3ccc(Cl)cc3n2C)c1
InChIKey: DXQLKALJASYDOE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.91, ALogP 4.21, HBA 4, HBD 1, PSA 58.36, QED 0.54
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccc(OC(F)(F)F)cc1
InChIKey: ALWKTQHGRYMMJC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.49, ALogP 4.38, HBA 8, HBD 2, PSA 125.46, QED 0.39
Compound (SMILES): CC(C)Nc1nc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: PJPUXSYJYLFQDS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 373.41, ALogP 3.49, HBA 6, HBD 1, PSA 74.07, QED 0.86
Compound (SMILES): CCn1c(=O)n(-c2cc(-c3cc(Cl)ccc3F)ncc2C)c2ccncc21
InChIKey: LRUKFOLUASRQOW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.83, ALogP 4.37, HBA 5, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: VLEHFPCCHVGIJZ-UFTHHEALSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1728.98
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(C)(=O)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: UEXJBCNCWYXLGC-AKCAUMLOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 569.73, ALogP 1.43, HBA 6, HBD 4, PSA 150.7, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: JMXLWWFEIRMKHY-HGQBGHRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 584.72, ALogP 5.93, HBA 5, HBD 3, PSA 108.55, QED 0.22
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(C(=O)O)c2)cc1O
InChIKey: FOYTUDVJVDMOCZ-FNORWQNLSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.29, ALogP 3, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QRCIEBUVJRXUJF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.58, ALogP 0.67, HBA 11, HBD 1, PSA 151.45, QED 0.36
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccc(F)nc2)cc1)c1cc2ccc(Cl)cc2[nH]1
InChIKey: PEIQYSXSWASHDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.88, ALogP 4.5, HBA 3, HBD 2, PSA 74.85, QED 0.47
Compound (SMILES): Cc1c(Nc2ccc(C(=O)N(C)C)cc2F)ncnc1O[C@H]1CC[C@]2(CC1)COC(C)(C)C2
InChIKey: DSTLJVYPGFRBGJ-HMRCJKRNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.56, ALogP 4.88, HBA 6, HBD 1, PSA 76.58, QED 0.69
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3C(C)C)ccc21
InChIKey: MHEQDBAVFQXCOV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 397.48, ALogP 6.11, HBA 4, HBD 1, PSA 60.05, QED 0.4
Compound (SMILES): O=C1Cc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2N1
InChIKey: ZWPPLIGPPCMGHT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 308.16, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COc1ccc(-c2c(Nc3nnc(N)s3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: PCTDPPHOKHTHCI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.58, ALogP 5.21, HBA 9, HBD 3, PSA 123.22, QED 0.28
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CC4CCC(C3)O4)n2)cn1
InChIKey: BJFXWZQVLJQYQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 437.43, ALogP 1.74, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KKHHQNOWMVNMKF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.43, ALogP 1.95, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cc(S(F)(F)(F)(F)F)ccc1O)c1cc(Br)ccc1O
InChIKey: ATCYNRMRQJYXTG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.24, ALogP 5.32, HBA 4, HBD 3, PSA 86.63, QED 0.42
Compound (SMILES): CCCOc1ccc(/C=N/NC(N)=S)cc1
InChIKey: ZCPNUSUFXTTYKA-MDWZMJQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 237.33, ALogP 1.64, HBA 3, HBD 2, PSA 59.64, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: RYZBYQZMIOEJRN-MAUKXSAKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 451.89, ALogP 1.28, HBA 5, HBD 3, PSA 146.87, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1
InChIKey: WQNXQEKMRHKPRW-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 507.56, ALogP 5.56, HBA 4, HBD 2, PSA 64.26, QED 0.37
Compound (SMILES): Cc1nc(-c2cccc(C(N)=O)c2)n2c1c(C)nc1scnc12
InChIKey: UKUKUXZDSNHMBO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.38, ALogP 2.72, HBA 6, HBD 1, PSA 86.17, QED 0.61
Compound (SMILES): Clc1ccc(/C=N/c2nnc(-c3cccnc3)o2)cc1
InChIKey: BPLKICTZHXZIOZ-CAOOACKPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 284.71, ALogP 3.54, HBA 5, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: NJDLKOOXINDASG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.46, ALogP 4.52, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)c3ccc(N(C)C)cc3)c2c1
InChIKey: VLCUTOHZMJSLBU-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 326.35, ALogP 2.55, HBA 6, HBD 0, PSA 64.68, QED 0.67
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NCCNC(C)=O)cc3n2)cc1Cl
InChIKey: MKXGBNSOSGQYHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 388.86, ALogP 3.22, HBA 6, HBD 2, PSA 76.89, QED 0.61
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(C)c2F)cc(OCC)n1
InChIKey: UMULAFFKQWBCCA-QLWXXVCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.57, ALogP 6.62, HBA 7, HBD 1, PSA 76.94, QED 0.19
Compound (SMILES): Cc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2n1
InChIKey: ZYHZVGUKTFCEFE-HIFRSBDPSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 6697 nM (pChEMBL 5.170000076293945)
Descriptors: MW 459.48, ALogP 3.05, HBA 7, HBD 0, PSA 80.04, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc(OC)c1OC
InChIKey: BCGRNDJQAMIZTJ-MDZDMXLPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.57, ALogP 3.96, HBA 8, HBD 1, PSA 77.97, QED 0.45
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OC3CCCC3)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: NRUBDLWXVIMRGC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 367.37, ALogP 2.04, HBA 7, HBD 2, PSA 122.99, QED 0.71
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)C[C@H](C)N[C@H]2C
InChIKey: RSZQCUMLEUZVGM-IRXDYDNUSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): NC(=O)CCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: FYDGODWYUZSZIB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 391.9, ALogP 5.05, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): CCc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JAGRUTRHAYBFKA-RDGDOILBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 475.59, ALogP 2.71, HBA 6, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: NQJYOOPBTOWGFN-ZNMZDKNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human FLAG-tagged MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1589.82
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc(F)cc1
InChIKey: KRRJBYIMYRNALK-UFFVCSGVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 676.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.38, ALogP 2.28, HBA 6, HBD 1, PSA 114.13, QED 0.71
Compound (SMILES): Cc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: IOWCRAWFIHSKIQ-UQIIZPHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 402.54, ALogP 4.09, HBA 3, HBD 3, PSA 75.35, QED 0.56
Compound (SMILES): Cc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DRQHRPOTAKQHEV-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.8, ALogP 3.93, HBA 4, HBD 2, PSA 81.57, QED 0.76
Compound (SMILES): OCCCc1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCO)c2c1
InChIKey: HQHIDVGABUKTNB-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 402.49, ALogP 3.24, HBA 5, HBD 3, PSA 78.51, QED 0.42
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cc(Br)cc(Br)c1
InChIKey: FRAIVWVTZDIGDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 441.13, ALogP 3.24, HBA 5, HBD 2, PSA 89.07, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: ZBGXLASWDISBNA-IPEXGAJJSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 773.89, ALogP 1.58, HBA 9, HBD 4, PSA 195.79, QED 0.3
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2nc(C)c(C)o2)c1
InChIKey: IZBBFMFPWOUHAV-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 430.51, ALogP 2.81, HBA 6, HBD 3, PSA 124.77, QED 0.16
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@H]5CNC[C@H]5C4)cc3)sc2n1
InChIKey: ZWRGHSZEUDUVPU-ROUUACIJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.6, ALogP 3.21, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccccc3)c3ccccc23)C[C@@H]1O
InChIKey: OVTMDKYPGLBLQS-IECBHUPTSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 521.6, ALogP 2.48, HBA 9, HBD 3, PSA 149.43, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C(C)C)C(C)(C)C)C(N)=O
InChIKey: GAFKRAGYLICSKD-LWTAHDAXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 2550.97
Compound (SMILES): C[C@H](Nc1ncc(C#N)c(N)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIKey: NEMZJLWUVYTNQK-QMMMGPOBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 340.77, ALogP 2.6, HBA 6, HBD 3, PSA 120.48, QED 0.67
Compound (SMILES): N#CCC(=O)N1CCC(Cn2nc(Br)c3c(N)ncnc32)CC1
InChIKey: RBUXTDYSFCVAGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 603.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.23, ALogP 1.32, HBA 7, HBD 1, PSA 113.72, QED 0.86
Compound (SMILES): CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: CFJNYIOBDPVJOV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 445.51, ALogP 3.53, HBA 6, HBD 1, PSA 70.59, QED 0.76
Compound (SMILES): COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3ccc(S(C)(=O)=O)cc3)C(C)C)c2n1C
InChIKey: TXQMTBHXHRNFMB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 557.51, ALogP 6.35, HBA 7, HBD 1, PSA 76.46, QED 0.29
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@H]2C
InChIKey: VFCOQWDSMKTDCV-KGLIPLIRSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 444.63, ALogP 4.18, HBA 7, HBD 3, PSA 75.28, QED 0.45
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)OCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OQDFOVAJWLYIQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 514.6, ALogP 2.46, HBA 9, HBD 1, PSA 125.98, QED 0.32
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(N(CC=C)CC=C)cc2)c(OC)cc1O
InChIKey: KWINVTKPMPYPPO-SDNWHVSQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 389.5, ALogP 5.2, HBA 4, HBD 1, PSA 49.77, QED 0.33
Compound (SMILES): Cc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2C2CCCCC2)cc1
InChIKey: COCOWIOUVHRNJM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 355.48, ALogP 4.72, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): N#Cc1ccc2nnc(C(=O)N3C[C@H]4C[C@@H](c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIKey: QPYKDPGZDZWASC-PHZGNYQRSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.41, ALogP 3.89, HBA 5, HBD 0, PSA 74.29, QED 0.62
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(N(C)C)c2)c1
InChIKey: YYLUJTFNSKYVDH-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.57, ALogP 3.27, HBA 5, HBD 3, PSA 101.98, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(F)cc1)CC2
InChIKey: BHCFMOBCNHFBGR-AQOUDTPCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.66, ALogP 6.71, HBA 5, HBD 0, PSA 60.47, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5ccc(Br)cc5)c34)C2)cc1
InChIKey: MDGHGQOANRSHLH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 531.46, ALogP 4.95, HBA 7, HBD 1, PSA 84.42, QED 0.39
Compound (SMILES): CC1c2noc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1
InChIKey: YZMKIGLDJXEFEW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonistic activity against NK3R (unknown origin) expressed in CHO cells assessed as inhibition of NKB-induced intracellular calcium flux by Calcium 4 assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 387.41, ALogP 4.79, HBA 4, HBD 0, PSA 59.23, QED 0.5
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccncc3)cc12
InChIKey: HBYVDORXKRHBBS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.45, ALogP 4.24, HBA 4, HBD 2, PSA 80.9, QED 0.67
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCC(=O)N2)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FEAXXDDWUHBOEO-KBADUZRFSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1345.53
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: REJZDTRORBLDTE-KFKZIDAKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus NS2B-NS3 protease using FRET Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 627.75, ALogP 1.17, HBA 9, HBD 9, PSA 244.94, QED 0.05
Compound (SMILES): N#Cc1cccnc1N1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1
InChIKey: ZIKYYOZRFYCRPK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.4, ALogP 0.99, HBA 7, HBD 2, PSA 113.83, QED 0.71
Compound (SMILES): COc1cc(Nc2ncnc3cc(-c4ccc(C)cc4)sc23)cc(OC)c1OC
InChIKey: IXKCNJIWRNIRNO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of wild type VEGFR2 (unknown origin) by bioluminescent ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.5, ALogP 5.44, HBA 7, HBD 1, PSA 65.5, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KIFISPFQJJDNMJ-YZPFMZTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human FLAG-tagged MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1680.94
Compound (SMILES): Brc1cncs1
InChIKey: DWUPYMSVAPQXMS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 164.03, ALogP 1.91, HBA 2, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccccn3)c(O)cc2Br)C1=O
InChIKey: ZBPJLWOFFNPSMG-CHHVJCJISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 421.27, ALogP 3.79, HBA 6, HBD 1, PSA 79.73, QED 0.76
Compound (SMILES): COc1cc(OCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl
InChIKey: FELIKTKWLRBLSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 430.94, ALogP 3.44, HBA 7, HBD 0, PSA 51.47, QED 0.57
Compound (SMILES): COC(=O)c1cnn(-c2nn3c(F)ccc3c(=O)[nH]2)c1C
InChIKey: UFXLADONDRICSL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 291.24, ALogP 0.44, HBA 7, HBD 1, PSA 94.28, QED 0.69
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(C2CCCCC2)C2=C(CCCC2=O)N1
InChIKey: MMVARQHHYCVVFU-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 378.52, ALogP 5.01, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccccc4Cl)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CJVBASNGOGMOJP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.94, ALogP 2.79, HBA 9, HBD 1, PSA 117.56, QED 0.4
Compound (SMILES): C[C@@H]1COC[C@@H](C)N1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: DNBPRGCUSJNFMA-VXGBXAGGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.44, ALogP 1.98, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): CN1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)S2)CC1
InChIKey: BSGZTQWZIBOTMJ-LCYFTJDESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) expressed in human HEK293 cells using TG-mTMP as substrate after 2 hrs by fluorescence based plate reader assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 356.28, ALogP 3.21, HBA 4, HBD 0, PSA 35.91, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4ncccn4)CC3)C2=O)cc1OC1CCCC1
InChIKey: PWLAIAZTOQLLDA-PYCFMQQDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 506.61, ALogP 2.91, HBA 8, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccccc2N)cc1
InChIKey: CLCUXEYGKOVHRK-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.54, ALogP 3.89, HBA 7, HBD 2, PSA 89.71, QED 0.45
Compound (SMILES): CCc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1
InChIKey: VTAVMLBYURGETF-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 coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.49, ALogP 4.84, HBA 6, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2c(c1)CCO2
InChIKey: GGPYXPUQPJETOE-VQHVLOKHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 395.46, ALogP 4.49, HBA 3, HBD 2, PSA 67.01, QED 0.49
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(Cc3nc[nH]c3C)sc21
InChIKey: DFZCPUZPUSPEGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.55, ALogP 3.04, HBA 7, HBD 1, PSA 81.91, QED 0.46
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCN5CCOCC5)CC4)cc3n2)cc1Br
InChIKey: KKSALHJTGILUMK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 530.47, ALogP 3.24, HBA 8, HBD 0, PSA 54.71, QED 0.47
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3C)n2)s1
InChIKey: PFYDDCPPENGVGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 344.47, ALogP 4.59, HBA 6, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@H]3NCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: XOZWEEAQPQTRLJ-YESPRMHPSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 315.4, ALogP 2.35, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccc(F)cc1
InChIKey: HEMZNHBMLFFXHC-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant human ICMT expressed in Sf9 insect cell membranes using biotin-farnesyl-L-cysteine as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.59, ALogP 5.85, HBA 3, HBD 2, PSA 61.44, QED 0.34
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCCCC5)cc4)n[nH]c3n2)c1Cl
InChIKey: LKDCZVWLKDZASK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 526.42, ALogP 6.19, HBA 6, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: XNAASYVWMFEOIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.55, ALogP 2.88, HBA 7, HBD 1, PSA 74.19, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QNIDBHORVMQSDP-UFUSHNEESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine cationic trypsin using Bz-FVR-pNA as substrate after 30 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1618.91
Compound (SMILES): CCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: ZWWSYSXCCVJTLJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 462.59, ALogP 4.33, HBA 4, HBD 2, PSA 81.75, QED 0.57
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@H]1CC(c2ccccc2)=NO1
InChIKey: QLLBBQCCNWNGTJ-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 2.02, HBA 5, HBD 0, PSA 76.04, QED 0.86