lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2c[nH]nc2-c2nc(-c3ccc(CN4CCCCC4)cc3)c[nH]2)cc1
InChIKey: HXSHQBSMIYZXJX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.55, ALogP 4.71, HBA 5, HBD 3, PSA 98.93, QED 0.37
Compound (SMILES): Cc1cncc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)c1
InChIKey: SJULTZIMPIBRAP-VIFPVBQESA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 380.33, ALogP 2.68, HBA 7, HBD 1, PSA 98.73, QED 0.75
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c(Cl)c3)cccc2[nH]1
InChIKey: UTEBFHYUPLSFFR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.71, ALogP 4.4, HBA 2, HBD 3, PSA 65.12, QED 0.67
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cncc(Br)c3)oc12
InChIKey: WXYUHKMNSSAQLB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 442.26, ALogP 4.8, HBA 6, HBD 0, PSA 70.79, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CCN(C)C)c3)ncn2)c1
InChIKey: OSNCUVWPURSWAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.45, ALogP 2.77, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1
InChIKey: QQKXJOTZKDZBLN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.43, ALogP 4.18, HBA 4, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2CC(=O)N2CCOCC2)cc1F
InChIKey: PSYPFPBBHBDLFF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 449.48, ALogP 1.51, HBA 9, HBD 1, PSA 107.69, QED 0.68
Compound (SMILES): C#CCCOP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: MGWORRZKHBVVMK-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of degradation of Flag-tagged human HMGCR-dCat-ELuc membrane domain (1 to 499 residues) expressed in HEK293 cells assessed as reduction in HMGCR-dCat-Eluc protein level after 4 hrs by luciferase reporter assay
Measurement: EC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 557.65, ALogP 8.25, HBA 7, HBD 0, PSA 83.95, QED 0.14
Compound (SMILES): Nc1ccc(C(Cn2cncn2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: OKAAXQSVLKGEPT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 384.44, ALogP 3.93, HBA 6, HBD 3, PSA 97.19, QED 0.36
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C(=O)NO)cc3)c2n1
InChIKey: RLHSWYLCHQWPQD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 10290 nM (pChEMBL 4.989999771118164)
Descriptors: MW 394.82, ALogP 4.31, HBA 6, HBD 3, PSA 96.37, QED 0.27
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c(Cl)c3)ccc(F)c2[nH]1
InChIKey: VAROLUTTYUIBGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 322.7, ALogP 4.54, HBA 2, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): Oc1ccc(CC2CCCc3cc(O)ccc32)cc1
InChIKey: XBHWWSRMBBXSCG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 254.33, ALogP 3.76, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): Brc1ccc2nn3cc(Br)cnc3c2c1
InChIKey: SAXKRNXOODVVAQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.98, ALogP 3.41, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1)c1ccc(Cl)cc1
InChIKey: OXFGIXUTHFZTTL-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.84, ALogP 4.27, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccc(C#CCCO)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SVYWGKRGMNOVSP-DEOSSOPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.46, ALogP 3.56, HBA 6, HBD 3, PSA 111.17, QED 0.47
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(C2CCCC2)n1
InChIKey: CYRXAZGMQUUWQT-VNTMZGSJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.49, ALogP 3.92, HBA 6, HBD 3, PSA 97.4, QED 0.6
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ncc3ccccc3n2)n1
InChIKey: RUXWLVZHBCHQJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 374.41, ALogP 3.51, HBA 7, HBD 2, PSA 110.51, QED 0.57
Compound (SMILES): O=C(N/N=C/c1cccc(C(F)(F)F)c1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIKey: OOKOFNUYCBFVDX-VPUKRXIYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.33, ALogP 5.1, HBA 5, HBD 2, PSA 82.51, QED 0.37
Compound (SMILES): CC(C)(CO)n1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: DUYWTBMPAXSUAH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.45, ALogP 2.65, HBA 6, HBD 3, PSA 116.39, QED 0.61
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)c2c(nn3c4ccc(O)cc4nnc23)[nH]c1=O
InChIKey: RNCMWBRYOFYZRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human GST-tagged PIM1 by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 388.77, ALogP 3.02, HBA 7, HBD 2, PSA 119.96, QED 0.46
Compound (SMILES): c1ccc(CN2CCC3(CC2)NC(c2ccccc2)=NO3)cc1
InChIKey: LYWMJYPIYYCRFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced current measured at holding potential of -90 mV by two electrode voltage-clamp assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 307.4, ALogP 2.96, HBA 4, HBD 1, PSA 36.86, QED 0.95
Compound (SMILES): COc1ccc(/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1OC
InChIKey: HHYPJPCORPKTMP-PKNBQFBNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 365.45, ALogP 5.03, HBA 5, HBD 0, PSA 48.42, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1ccc(N3CCOCC3)c(O)c1)OC2=O
InChIKey: UEADOSMRZRXTEB-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 383.4, ALogP 2.91, HBA 7, HBD 1, PSA 77.46, QED 0.81
Compound (SMILES): O=C(NCCCOc1ccc(C(F)(F)F)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(Cl)c1
InChIKey: PZDXNUPXBBKHFL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 501.89, ALogP 5.46, HBA 4, HBD 2, PSA 84.08, QED 0.33
Compound (SMILES): CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIKey: LHZFKDPPNHBQLI-FQEVSTJZSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 507.57, ALogP 2.39, HBA 8, HBD 1, PSA 95.31, QED 0.54
Compound (SMILES): O=C(c1sc2cccc(F)c2c1Cl)N1CCN(Cc2ccco2)CC1
InChIKey: GOONNZFYJYLZCP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 378.86, ALogP 4.24, HBA 4, HBD 0, PSA 36.69, QED 0.68
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: GZUVQVCRNRBRMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 607.66, ALogP 6.61, HBA 6, HBD 3, PSA 109, QED 0.15
Compound (SMILES): CCc1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1
InChIKey: WINMHXQNIIDEPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 293.33, ALogP 2.17, HBA 6, HBD 1, PSA 86.69, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(O)(O)C2=O
InChIKey: YSFDBEXXZHVVAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 192.17, ALogP 0.05, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: KUHOELRKSJUYCN-PKTZIBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.53, ALogP 3.21, HBA 4, HBD 3, PSA 64.6, QED 0.48
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)Cc1ccc(CN)cc1)C(=O)N[C@@H](CCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QXQQPTQVCYRYNF-KYPHJKQUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using Phac-Arg-Val-Arg-Arg-AMC fluorogenic substrate
Measurement: Ki = 0.0342 nM (pChEMBL 10.470000267028809)
Descriptors: MW 725.86, ALogP -1.6, HBA 10, HBD 13, PSA 334.55, QED 0.03
Compound (SMILES): O=C1NC(=O)/C(=C/C(c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)C2CC2)O1
InChIKey: XWMIMVBHIQOKOK-JAIQZWGSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.4, ALogP 3.98, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C)n3)cn2)cn1
InChIKey: IVXAYQRTIGYBAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 393.52, ALogP 4.47, HBA 8, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(C)C)[nH]n1)CC3
InChIKey: ABADHQWCMGPUJT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 338.41, ALogP 3.22, HBA 3, HBD 2, PSA 74.01, QED 0.77
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cc(Cl)ccn3c2=O)cc1
InChIKey: GHQMVOTYOQAORB-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCN(c4ncccc4C#N)CC3)n2)cc1
InChIKey: QHDZVNVQCYTSJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 515.98, ALogP 5.05, HBA 9, HBD 2, PSA 105.89, QED 0.36
Compound (SMILES): CCNc1ncc2c(n1)N1CCC[C@@H]1CN(c1cccc(OC(CCNC)c3ccccc3)c1)C2=O
InChIKey: QLIONHKEMUXUQB-UFUCKMQHSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 486.62, ALogP 4.27, HBA 7, HBD 2, PSA 82.62, QED 0.47
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NCc1cccnc1
InChIKey: KXGQJROJDBLQIW-RUYXUALKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 424.5, ALogP 2.6, HBA 6, HBD 2, PSA 104.65, QED 0.64
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(C(=O)O)cnc32)cc1
InChIKey: GPKDGHIPDFXVIC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 386.37, ALogP 3.94, HBA 7, HBD 1, PSA 103.27, QED 0.5
Compound (SMILES): c1cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)cc23)ccn1
InChIKey: FDSFSLHKSWTIFL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(Cl)c(OC)cc(OC)c3Cl)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: CEWPEYSVPSJDAU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 615.61, ALogP 5.55, HBA 9, HBD 1, PSA 75.22, QED 0.32
Compound (SMILES): COCc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIKey: LGWZRBVBCYMDHA-VIFPVBQESA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 410.36, ALogP 2.52, HBA 8, HBD 1, PSA 107.96, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1)C(C)(C)C)C1CCCCC1)C(=O)O
InChIKey: WBVYBDDZRUTBDW-LGLFOCJNSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Inhibition of syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1606.76
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2cccc(Cl)c2)ncn1
InChIKey: UNTHRMMZVRJKBA-IMLKGASGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 465.99, ALogP 4.27, HBA 8, HBD 1, PSA 80.99, QED 0.6
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: YWAJRORGSSQFFP-KMXBHADPSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1047.33
Compound (SMILES): CCN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIKey: HXHYBBJDNMJVBF-WFXMLNOXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.01, ALogP 4.91, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CN(C)Cc1cc(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)nn1C
InChIKey: UNPKPMWGNMHYDF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.48, ALogP 3.58, HBA 6, HBD 1, PSA 67.56, QED 0.51
Compound (SMILES): CCCCCCCCC1CCc2cc(CCC(N)(CO)CO)ccc2C1
InChIKey: SQKXCOAPPIICFR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in EDG3-Ga15-bla HEK293T cells incubated for 45 mins by scintillation counting based [35S]GTP-gamma-S binding assay relative to control
Measurement: EC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.57, ALogP 4.16, HBA 3, HBD 3, PSA 66.48, QED 0.49
Compound (SMILES): COc1ccc(Sc2ncnc3[nH]cnc23)cc1
InChIKey: JMGCYSLZRQCADR-UHFFFAOYSA-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 recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 258.31, ALogP 2.51, HBA 5, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): CC1(C)CN2C(CS/C(=N\[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)NC3CCCCC3)=CSC2=N1
InChIKey: DNKQKLGPPWSTRG-DZFPSEJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-NLX from mouse MOR expressed in CHO cells incubated for 1.5 hrs by radioligand binding assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1090.47
Compound (SMILES): CCCC[C@H](CO)Nc1nc(N)nc2cccnc12
InChIKey: CYONUIQGZDGWMR-SECBINFHSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.33, ALogP 1.57, HBA 6, HBD 3, PSA 96.95, QED 0.73
Compound (SMILES): COC[C@H]1/C(F)=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CCN21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: GXHBYCRMGDXSBT-QOKSLOMDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Terbium-labeled BIM BH3 peptide binding to MCL1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 646.23, ALogP 5.24, HBA 7, HBD 1, PSA 88.18, QED 0.48
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc2ccccc2c1)S(C)(=O)=O)[C@H](C)O
InChIKey: CLAMOMBNKNHKHO-XVWQHMJCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1709.07
Compound (SMILES): N#Cc1ccc(Nc2cc(NCc3ccccn3)nc(-c3ccccc3)n2)cc1
InChIKey: ILLUYMMJHZMCTR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.44, ALogP 4.77, HBA 6, HBD 2, PSA 86.52, QED 0.5
Compound (SMILES): CS/C(=N/C#N)SCc1ccc(Cl)cc1Cl
InChIKey: DRUGTUOTHKKNBO-UVTDQMKNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 291.23, ALogP 4.43, HBA 4, HBD 0, PSA 36.15, QED 0.46
Compound (SMILES): Cc1ncccc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1
InChIKey: LKDFJGBMTHRPTF-FGZHOGPDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 437.9, ALogP 4.54, HBA 3, HBD 1, PSA 76.29, QED 0.64
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2ccc(C3CCCCC3)c(C(F)(F)F)c2)C1
InChIKey: WNJLNJITHDOSPI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 510.56, ALogP 6.69, HBA 4, HBD 1, PSA 66.57, QED 0.41
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc(C(F)(F)F)cc1
InChIKey: YVUZJOGLRKYFKJ-OOAXWGSJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by fluorescence method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 533.44, ALogP 4.08, HBA 8, HBD 2, PSA 154.57, QED 0.27
Compound (SMILES): CSc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
InChIKey: RPYDIKFJMOQCQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 398.88, ALogP 3.76, HBA 7, HBD 1, PSA 77.11, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCCO5)cc3)nn2)c1
InChIKey: WEYBKUJHNIGCDR-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.41, ALogP 4.07, HBA 6, HBD 1, PSA 86.47, QED 0.56
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(CCCC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: ZGIALFWYYRKJAO-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 581.8, ALogP 5.08, HBA 5, HBD 0, PSA 87.65, QED 0.36
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CC1CCCCC1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: QZQKXLZHFZACIL-RYWNGCACSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 683.85, ALogP 3.81, HBA 5, HBD 7, PSA 187.04, QED 0.07
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5ncc(C#N)s5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: XPHVBDPBUXYJBS-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 560.62, ALogP 3.44, HBA 10, HBD 2, PSA 151.53, QED 0.38
Compound (SMILES): CCCCCCCC(=O)OC[C@H](OC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: LGFLZYVUWGUUCD-MXAPAKLGSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of N-terminal His10-tagged mouse GOAT expressed in baculovirus infected sf9 insect cell membrane using proghrelin-His8 and [3H]octanoyl CoA as substrate by scintillation counting method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 3315.83
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(N[C@H]3CC[C@@H](Nc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)ncnc2cc1OC)C(C)(C)C
InChIKey: YIZXATJRZDXIBK-GGTVZAMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1051.31
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: PSQXDRFQNCOTQI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 22.98 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.95, ALogP 4.56, HBA 5, HBD 0, PSA 45.67, QED 0.38
Compound (SMILES): Fc1ccc(C(SCCN2CCC(NCc3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: GRENBJUHRLRENS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 487.06, ALogP 6.7, HBA 3, HBD 1, PSA 15.27, QED 0.36
Compound (SMILES): CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)OCCOCCOCCOCCOCCOCCOC)c3C2=O)ccc1OC
InChIKey: NAMFJWFHAWRNEK-NDEPHWFRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of N-terminal GST tagged full length human PDE4B2 expressed in baculovirus infected Sf9 cell expression system using cAMP as substrate incubated for 60 mins by time-resolved fluorescence competitive immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 740.82, ALogP 2.75, HBA 14, HBD 1, PSA 183.69, QED 0.11
Compound (SMILES): CN1CCN(CCCCCOc2ccc3occc(=O)c3c2)CC1
InChIKey: ZZFUVSFVYVMMGW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 330.43, ALogP 2.59, HBA 5, HBD 0, PSA 45.92, QED 0.73
Compound (SMILES): O=C(NC1CC1)c1cc2cccnc2n1-c1cc(F)c(Cl)c(F)c1
InChIKey: ZBMFIDKCXQQMJX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.75, ALogP 3.85, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BCALYNNSGPBGJK-XLIKFSOKSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of C-terminal HSP90beta (527 to 724 residues) (unknown origin) interaction with CYP40 measured after 30 mins by AlphaLISA assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 680.81, ALogP -1.25, HBA 9, HBD 9, PSA 260.86, QED 0.11
Compound (SMILES): CCCn1c(=O)c2cccc(OC)c2n2c(SC)nnc12
InChIKey: LUUOYBKUMHZMOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.38, ALogP 2.18, HBA 7, HBD 0, PSA 61.42, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)c2ccccc12)C(N)=O
InChIKey: XRIWCRQQORCRHU-HJOGWXRNSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 645.6, ALogP 0.98, HBA 6, HBD 7, PSA 209.52, QED 0.08
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@H]1CCOC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WTHILFAMRXZBRN-AYRHNUGRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: SKHSURXAKVJHHV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1046.64
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CC(c4cc(C)nc(C)c4)C3)C2)s1
InChIKey: ZWYPYUDVAICPCV-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 370.52, ALogP 3.88, HBA 5, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: PYXPFZLYNSTHAH-BBWFWOEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.45, ALogP 1.75, HBA 5, HBD 4, PSA 124.96, QED 0.46
Compound (SMILES): Nc1ncc(-c2ccc(NCC(=O)O)nc2)cc1-c1ccc(Cl)cc1
InChIKey: LFCAFJUAFRUVPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 354.8, ALogP 3.54, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)N1
InChIKey: VWSDXKSNKMUTMK-KPQHRGOESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins in presence of 10% FBS by PathHunter assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 4302.07
Compound (SMILES): COc1ccc(CNc2nc(Cl)nc3cc(-c4cccs4)ccc23)cc1
InChIKey: BPLDGOGPYJGUFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.89, ALogP 5.63, HBA 5, HBD 1, PSA 47.04, QED 0.45
Compound (SMILES): NC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: VGUAEYBCANDEKR-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 640.61, ALogP 5.06, HBA 5, HBD 1, PSA 113.67, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(OCC)cc2)o1
InChIKey: VBJCQWYKWUOURF-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.29, ALogP 3.52, HBA 4, HBD 0, PSA 48.67, QED 0.77
Compound (SMILES): Cc1nc(Cl)c(C)c(N2CC(NC(=O)c3sc4nnc(Cl)c(C)c4c3N)C2)n1
InChIKey: WZQMLZLGTSFHIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.34, ALogP 2.91, HBA 8, HBD 2, PSA 109.92, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CC[C@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: QGJDRWXZSDTVPV-SECBINFHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 150.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.32, ALogP 1.91, HBA 8, HBD 3, PSA 132.95, QED 0.25
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cc3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: GPNYIKJLEGXDIU-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 531.64, ALogP 3.82, HBA 10, HBD 1, PSA 132.62, QED 0.36
Compound (SMILES): COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: BCBLLMNLVAOHQW-UPVQGACJSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 569.63, ALogP 2.52, HBA 7, HBD 4, PSA 151.66, QED 0.26
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(N)=O)CC4)ccc3n2C)c1
InChIKey: KGYSDBXPMZPSKZ-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.49, ALogP 3.9, HBA 4, HBD 1, PSA 70.14, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: ABLFBMYBCIPDMR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 345.36, ALogP 3.91, HBA 5, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCN2CCN(c3c(F)cc4c(=O)c(C(N)=O)cn(C5CC5)c4c3OC)CC2C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: KFZYYEACIBJLLW-HULVZAKVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed DNA as substrate incubated for 15 mins by ethidium bromide-based agarose gel electrophoresis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1138.39
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3n[nH]c4cc(F)c(-c5cnn(C)c5)cc34)cn2)CC1
InChIKey: FTCOOURUGUCVRR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.49, ALogP 3.22, HBA 7, HBD 2, PSA 100.96, QED 0.49
Compound (SMILES): O=C(Cn1nc2cccnn2c1=O)NC1(c2ccc(Cl)cc2)CC1
InChIKey: QQEQNYORCHJTHH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 1.35, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): [N-]=[N+]=NCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: GQFFVQOOOJFWFV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.38, ALogP 1.95, HBA 6, HBD 1, PSA 141.54, QED 0.24
Compound (SMILES): O=C(Cn1cnc2c(Cl)ncnc21)c1ccc(Cl)cc1Cl
InChIKey: NLRGSGVPLHCTPK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as reduction in benzoyl-ATP-induced YO-PRO-1 dye uptake pre-incubated for 20 mins before YO-PRO-1 addition and measured after 25 mins by fluorescence plate reader analysis relative to control
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.58, ALogP 3.67, HBA 5, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): N#Cc1ccc2c(Oc3ccc(OS(=O)(=O)F)cc3OCCn3ccc(=O)[nH]c3=O)cc(Cl)cc2c1
InChIKey: APNSKFVWPKRLPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 1 hr by pico-green reagent based fluorescence analysis
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 531.91, ALogP 3.68, HBA 9, HBD 1, PSA 140.48, QED 0.34
Compound (SMILES): CCCn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2ccccc21
InChIKey: SOBCWVSINXZNLJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 522.69, ALogP 6.39, HBA 5, HBD 2, PSA 58.53, QED 0.28