lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(Br)cc2)cc1
InChIKey: MJFQIAOXMSGAGY-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 491.37, ALogP 2.42, HBA 6, HBD 1, PSA 107.52, QED 0.6
Compound (SMILES): COc1cc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc(OC)c1OC
InChIKey: WCJKMNUMWCNNNE-MDZDMXLPSA-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 481.57, ALogP 4.32, HBA 8, HBD 1, PSA 82.15, QED 0.48
Compound (SMILES): Nc1ncc(-c2ccc(S(N)(=O)=O)cc2)cc1-c1cc(F)c(O)c(F)c1
InChIKey: MTBXQYCZMOAADV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase VRK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y07
Assay: Binding affinity to recombinant N-terminal His-tagged VRK2 kinase domain (unknown origin) (14 to 335 residues) expressed in Escherichia coli BL 21 DE3-R3 cells assessed as dissociation constant at by isothermal titration method
Measurement: Kd = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.37, ALogP 2.63, HBA 5, HBD 3, PSA 119.3, QED 0.65
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2Cl)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: XSIOEGBRIKXIGC-HNNXBMFYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.39, ALogP 3.34, HBA 5, HBD 2, PSA 130.12, QED 0.6
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cc(F)cc(OC)c5)CC4)cc3)[nH]c2c1=O
InChIKey: IGMSQAOBQYSZOH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 556.62, ALogP 2.14, HBA 8, HBD 2, PSA 133.39, QED 0.34
Compound (SMILES): CC(C)CCc1c(-c2ccccc2C(C)C)ncc2c1c(=O)n(CCCO)c(=O)n2C
InChIKey: QYOPXCXZLZIILD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 423.56, ALogP 3.86, HBA 6, HBD 1, PSA 77.12, QED 0.6
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1[C@H]1CC[C@@H](C(=O)N(C)C)CC1
InChIKey: OERBBJNCYLZGNX-NXHRZFHOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 529.61, ALogP 6.08, HBA 6, HBD 2, PSA 93.37, QED 0.38
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)c(F)cc2c1
InChIKey: JVTAPUUTDVVYOL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human SHP2 expressed in Escherichia coli using 2P-IRS1 peptide as substrate after 1 hr by microplate reader analysis
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 266.18, ALogP 1.15, HBA 5, HBD 4, PSA 115.06, QED 0.58
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GEOVKROBCAHWQW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate after 120 mins in presence of 10 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 565.55, ALogP 6.13, HBA 8, HBD 2, PSA 97.84, QED 0.26
Compound (SMILES): COc1ccccc1OCCNCC1CCOC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: DUDUHEUIHQZNCV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 419.52, ALogP 4.37, HBA 5, HBD 1, PSA 48.95, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BFVQAVCSSYLARF-KGGJIYNHSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus
UniProt: B4URE7
Assay: Binding affinity to influenza A virus hemagglutin by surface plasmon resonance assay
Measurement: Kd = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1016.28
Compound (SMILES): C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NHQFQVZFFMNMRP-BSWAIDMHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.6, ALogP 3.88, HBA 3, HBD 3, PSA 83.55, QED 0.68
Compound (SMILES): NCc1cc(OC2CCN(C(=O)Nc3ccccc3)CC2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: FMZSTXIWYPNSGR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.4, ALogP 3.63, HBA 4, HBD 2, PSA 80.48, QED 0.83
Compound (SMILES): CC(C)COc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: UQPIIWMZDZWNBY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.42, ALogP 2.34, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): CCN(CC)CCCn1c(Cn2nc3ccccc3n2)nc2cc(C(C)=O)ccc21
InChIKey: ZWWLDRLZISFRSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.52, ALogP 3.76, HBA 7, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1ccc2oc(=O)c3cc(C4=Nc5ccc(C(=O)c6ccccc6)cc5N=CC4)c(=O)oc3c2c1
InChIKey: NGHPUTDWYDAKHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 474.47, ALogP 5.67, HBA 7, HBD 0, PSA 102.21, QED 0.19
Compound (SMILES): Cc1c(S(=O)(=O)NCC2CCCCC2)[nH]c2ccccc12
InChIKey: NWHDMABSXDRILX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.43, ALogP 3.33, HBA 2, HBD 2, PSA 61.96, QED 0.91
Compound (SMILES): CC(=O)OC(CCCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O)C1=CC(=O)OC1O
InChIKey: SGENNHSRGUVUSS-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 preincubated for 1 hr followed by addition of phosphotidylcholine and 1-palmitoyl-2-(1-14C) palmitoyl further incubated for 10 mins and measured after 15 secs by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.58, ALogP 3.13, HBA 10, HBD 2, PSA 145.66, QED 0.17
Compound (SMILES): OCCN1CCN(C(c2ccccn2)c2ccc3cccnc3c2O)CC1
InChIKey: PBSWDNIKKDFPMH-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP 2.03, HBA 6, HBD 2, PSA 72.72, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)c(Br)c1
InChIKey: LQYRKZBWHQGRGZ-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.24, ALogP 3.36, HBA 3, HBD 2, PSA 54.27, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cccc(F)c3)ccnc2c1O
InChIKey: MYPJOJKGCSWSLM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 296.3, ALogP 3.7, HBA 3, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cc(NC(=O)C3(F)CCCN(C#N)C3)ncn2)c1
InChIKey: YSPXRIXJFLGJQV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.36, ALogP 2.24, HBA 6, HBD 1, PSA 105.7, QED 0.85
Compound (SMILES): Br.COc1ccc2cc(-c3ccc(C4(OCCCO)CN(C)CCO4)cc3)ccc2c1
InChIKey: NLVHMACKOOJIRI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 407.51, ALogP 4.03, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)n1
InChIKey: QTOOSAJCYGOOEA-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.96, ALogP 4.1, HBA 8, HBD 2, PSA 89.9, QED 0.46
Compound (SMILES): Cc1nc(N)ncc1COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: HFFRLACMPRQOMJ-CPSFFCFKSA-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 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 451.3, ALogP 3.08, HBA 8, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): Oc1ccccc1/C=N/C1CCN(Cc2ccccc2)CC1
InChIKey: FMRVKMBYBQMTPS-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.4, ALogP 3.48, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(-c3cccs3)nn2)[C@H]1NC(C)=O
InChIKey: JSGARHYQYLNJRO-YQVWRLOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.52, ALogP 3.04, HBA 7, HBD 2, PSA 106.34, QED 0.68
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CCCN3CCOCC3)s2)c1
InChIKey: PDOUXNUENOFONB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 467.59, ALogP 4.34, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)c3cccc(-c4ccccc4)c3)[C@H]2C1
InChIKey: PPHZJOGUKRXUKE-MOPGFXCFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 317.39, ALogP 2.98, HBA 3, HBD 0, PSA 47.34, QED 0.8
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1ccccc1
InChIKey: ODXQMAGAYGTXLP-LBPRGKRZSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response preincubated for 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 3791 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.84, ALogP 3.86, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=N/NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: RBOVLEFPUTVUEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.29, ALogP 4.33, HBA 4, HBD 3, PSA 99.66, QED 0.51
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIKey: LSFKFCDONPZULJ-YBEGLDIGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.86, ALogP 4.02, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=c1cc(O)nc(SCCc2ccc(F)cc2)[nH]1
InChIKey: UZHSVYGXWKIZJW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 266.3, ALogP 1.95, HBA 4, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3cnccc3Cl)n2)c(C(N)=O)n1
InChIKey: XVZKDSRWPNHHRA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.77, ALogP 1.88, HBA 6, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCN(Cc4cccnc4)CC3)ncc2n1
InChIKey: FMINKASOYJNCMS-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 578.79, ALogP 6.01, HBA 9, HBD 1, PSA 73.31, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: XBTBFQPWQHBKEV-UIOOFZCWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 642.74, ALogP 4, HBA 8, HBD 6, PSA 196.59, QED 0.05
Compound (SMILES): COC(=O)c1ccc(Sc2ccccc2-c2cn(-c3c(F)cccc3OC)nn2)cc1
InChIKey: VTPKEXINBHMBNH-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.48, ALogP 5.02, HBA 7, HBD 0, PSA 66.24, QED 0.4
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(=O)NCCCCN1CCCC1
InChIKey: MRQMOXGQRGTYHW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 552.77, ALogP 2.89, HBA 9, HBD 2, PSA 89.1, QED 0.43
Compound (SMILES): O=c1c2c(Nc3ccc(Oc4ccnc5[nH]c(O)nc45)c(F)c3)nccc2ccn1-c1ccc(F)cc1
InChIKey: ISFRJIGXAXFNBU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.45, ALogP 5.18, HBA 8, HBD 3, PSA 117.95, QED 0.3
Compound (SMILES): CCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@@H]2N1CCCC1
InChIKey: IPKVFDXSTVEXOJ-ONTIZHBOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.42, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WWFFJHWBNQCUGQ-MKNQCDPJSA-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 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 2836.46
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)cccc12
InChIKey: GIXYSOPAEGHVQN-AREMUKBSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 529.66, ALogP 4.9, HBA 4, HBD 3, PSA 104.37, QED 0.3
Compound (SMILES): CC1=C/C(=N/OC(=O)c2ccccc2C)C(C)=CC1=O
InChIKey: KWDBXGNIGYVOBI-VKAVYKQESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of 5-carboxyfluoresceinGPMQSpTPLNG-OH peptide binding to N-terminal His7-tagged human PLK1 (326 to 603 residues) PBD expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hrs with compound followed by peptide addition and measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 269.3, ALogP 2.98, HBA 4, HBD 0, PSA 55.73, QED 0.47
Compound (SMILES): CCCCCc1ccc2cc(C(=O)O)ccc2c1
InChIKey: VKNDODSBNIPGNL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 242.32, ALogP 4.27, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1C
InChIKey: OFGGBHLUDRKVML-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 331.47, ALogP 4.94, HBA 6, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): C[C@@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)C3(COC(=O)c1ccccc1)C(=O)O2
InChIKey: ZHQGREQIJCCKHT-YRISMLOKSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 584.57, ALogP 0.35, HBA 12, HBD 4, PSA 178.28, QED 0.25
Compound (SMILES): CCOc1ccccc1C(=O)CC(=O)c1ccc(OC(C)C)cc1
InChIKey: IVEGYQQHXRADCB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Danio rerio
UniProt: Q9YGV3
Assay: Antagonist activity at zebrafish AhR2 expressed in COS7 cells transfected with ARNT-1c, Cyp1a-firefly luciferase and pRL-TK Renilla luciferase plasmids assessed as inhibition of AhR transcriptional activity administered at 5 hrs post-transfection treated with TCDD at 1 hr post-compound treatment and measured for 10 sec after a 3 sec delay at 18 hrs post-TCDD challenge by dual luciferase reporter gene assay
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 326.39, ALogP 4.33, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): O=S(=O)(Nc1cc(CCc2ccccc2)cc2cccnc12)c1ccccn1
InChIKey: BBCPOWGOZQGCEI-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.48, ALogP 4.22, HBA 4, HBD 1, PSA 71.95, QED 0.54
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SUBAXFBPMMPUAC-WVVNHZQTSA-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 = 2366 nM (pChEMBL 5.630000114440918)
Descriptors: MW 2844.44
Compound (SMILES): FC(F)(F)c1cc(NC(=S)NCc2ccccc2)cc(C(F)(F)F)c1
InChIKey: PIQMVCPITQIXGJ-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Inhibition of Myc-Max (unknown origin) expressed in human LNCAP cells assessed as reduction in transcriptional activity after 1 day by luciferase reporter gene assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.34, ALogP 5.21, HBA 1, HBD 2, PSA 24.06, QED 0.57
Compound (SMILES): NC(=O)c1cccc(C#CCNC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: VMXFOJUJLRVSHJ-KHTYJDQRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 10 mins in presence of AdoMet followed by substrate addition by fluorescence based SAHH-coupled assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.43, ALogP -1.23, HBA 10, HBD 5, PSA 174.43, QED 0.25
Compound (SMILES): Nc1ncccc1/N=C/c1ccnc(NC(=O)C2CC2)c1
InChIKey: LSBIRUIIEHPZHI-DJKKODMXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 281.32, ALogP 2.16, HBA 5, HBD 2, PSA 93.26, QED 0.84
Compound (SMILES): O=C(c1cn2nc(N3CCOCC3)ccc2n1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: CAQAARNODOPZFT-UHFFFAOYSA-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 = 6.74 nM (pChEMBL 8.170000076293945)
Descriptors: MW 459.47, ALogP 3.6, HBA 6, HBD 0, PSA 62.97, QED 0.6
Compound (SMILES): CC(C)([C@H](O)c1ncco1)[C@H]1c2ccccc2-c2cncn21
InChIKey: DEIISYARZUHQMR-HUUCEWRRSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 295.34, ALogP 3.2, HBA 5, HBD 1, PSA 64.08, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(-c3cccc4c3CC(=O)N4)c2)cc1
InChIKey: WUBJFKQHSLPIGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 379.44, ALogP 3.28, HBA 4, HBD 2, PSA 88.16, QED 0.73
Compound (SMILES): COC1CN(c2cc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)ccn2)C1
InChIKey: YFOFYYGSMSSJRI-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 378.46, ALogP -0.16, HBA 7, HBD 0, PSA 93.01, QED 0.67
Compound (SMILES): O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1cccnc1Cl
InChIKey: ZMYGCDGBPVLLRC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 603.75, ALogP 5.54, HBA 7, HBD 1, PSA 89.77, QED 0.22
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCC(c3ccccc3)CC2)cc1O
InChIKey: CUVPRMAVZMUBSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.46, ALogP 4.24, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)cc2)ccn1
InChIKey: SVUMILBXHLHUDA-MJGOQNOKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 347.42, ALogP 3.08, HBA 4, HBD 1, PSA 72.26, QED 0.85
Compound (SMILES): CN(C(=O)C=C1CCN(C#N)C1)c1nc2ccccc2s1
InChIKey: OBNZTEUSEIKFEG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.37, ALogP 2.37, HBA 5, HBD 0, PSA 60.23, QED 0.63
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: JFSNNEJOYFARIP-RYSIYLRZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 548.99, ALogP 8.61, HBA 2, HBD 2, PSA 65.98, QED 0.18
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(NCC5CCOCC5)c4)c3C2)cc1C
InChIKey: BYSHWNMSRHSJQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.56, ALogP 3.65, HBA 8, HBD 1, PSA 85.29, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: IUPNEDORCQDQQY-BGZHPIMASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2568.96
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc(C4CC4)[nH]n3)cnc2c1
InChIKey: WAAJYUIMXYMCKY-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 308.34, ALogP 3.1, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): Cl.Cn1cc(-c2ccc3c(=O)cc(CN)oc3c2)nn1
InChIKey: LMZSHJRMSSKLDE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 256.26, ALogP 1.05, HBA 6, HBD 1, PSA 86.94, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: SOHPRPGTCONCBT-BIRWCAQUSA-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 = 6413 nM (pChEMBL 5.190000057220459)
Descriptors: MW 3694.25
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(F)cc3)c(Oc3ccc(Cl)cc3)cnc21
InChIKey: CTZZBUXNYUXUGX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 469.9, ALogP 3.65, HBA 7, HBD 1, PSA 86.35, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: AOYMGAOYZZQSSW-XJYHXZFBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 780.84, ALogP -0.47, HBA 8, HBD 11, PSA 303.58, QED 0.04
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCCC4)CC1
InChIKey: JJCLUPSSMUZODP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 415.92, ALogP 4.07, HBA 4, HBD 0, PSA 62.74, QED 0.69
Compound (SMILES): COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(C(=O)NC(C)C)C3
InChIKey: BEORWYMSHLCMOP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 426.54, ALogP 3.19, HBA 6, HBD 1, PSA 76.46, QED 0.68
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCCCC1
InChIKey: BKQDNXBGUIWZEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 341.45, ALogP 4.47, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ccc2c1
InChIKey: DZNFCZWGRZPKIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 319.19, ALogP 4.66, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1CF
InChIKey: YBRSQRIEZHAOGT-VUMVONDWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 437.55, ALogP 4.31, HBA 4, HBD 1, PSA 76.07, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCC1
InChIKey: KGGGULPBWMGDKX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 427.44, ALogP 4.99, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/C(F)(F)CS)OC1=O
InChIKey: PDJURBSVOZANDU-STRUHDSTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 11.92 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.66, ALogP 2.59, HBA 9, HBD 3, PSA 109.75, QED 0.31
Compound (SMILES): c1ccc(Cc2ccccc2-c2c[nH]nn2)cc1
InChIKey: ZZPBOFNKSSTNIO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 transfected in HEK293T cells assessed as kynurenine formation using L-Trp as substrate after 24 hrs
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 235.29, ALogP 3.06, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C4(O)COC4)c3)c2cc1C1CCN(C(C)=O)CC1
InChIKey: YDOUMCWKKWOFSB-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.6, ALogP 4.06, HBA 7, HBD 2, PSA 96.81, QED 0.54
Compound (SMILES): COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C3
InChIKey: KEZSTFWPRJAGDN-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.55, ALogP 4.24, HBA 9, HBD 1, PSA 127.56, QED 0.3
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(N4CCCCC4)cc(F)c13)[nH]c2=O
InChIKey: JWANSYLSEBELDT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 480.59, ALogP 2.8, HBA 6, HBD 1, PSA 75.78, QED 0.71
Compound (SMILES): Cc1cccc(Cn2c(NCc3ccco3)nc3ccccc32)c1
InChIKey: NPZGWALWURKYBA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in Flp-In-T-Rex-HEK293 cells assessed as reduction in rulizole-induced channel current by automated patch clamp method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 1, PSA 42.99, QED 0.58
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CLDULSYHLJMJDQ-WWVAPLIWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 655.92, ALogP 7.94, HBA 5, HBD 3, PSA 130, QED 0.12
Compound (SMILES): O=C(NCCCCNC1COc2ccc(O)cc2C1=O)c1cc2ccccc2[nH]1
InChIKey: LXDKFBSEJYAHRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.44, ALogP 2.62, HBA 5, HBD 4, PSA 103.45, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCOc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc(C(C)(C)C)c1O
InChIKey: DIPJFYBENYVKJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 14750 nM (pChEMBL 4.829999923706055)
Descriptors: MW 594.72, ALogP 5.24, HBA 9, HBD 3, PSA 136.77, QED 0.22
Compound (SMILES): COc1ncccc1C(=O)Nc1cnc(C(=O)N[C@@H]2CCOC2)cc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: AKMHEGRLMYSASE-GOSISDBHSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 553.57, ALogP 3.58, HBA 8, HBD 2, PSA 114.91, QED 0.44
Compound (SMILES): CCc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1
InChIKey: FUIKFOLALQCXPZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.42, ALogP 4.43, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): COc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cnn(C)c1
InChIKey: BBOMTJVDUDTKDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.45, ALogP 2.03, HBA 10, HBD 2, PSA 122.8, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCOc2ccccc2C1)c1cc(O)c(C(=O)NCCCCN2CCOc3ccccc3C2)cc1O
InChIKey: IXXSCYYKRHYZPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 602.73, ALogP 3.91, HBA 8, HBD 4, PSA 123.6, QED 0.18