lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(-c2ccc(-c3cc(CNCC4CCNCC4)sc3-c3ccc(CN4CCCCC4)cc3)cc2)co1
InChIKey: MNOKNBZMTINWJL-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 525.76, ALogP 7.42, HBA 5, HBD 2, PSA 40.44, QED 0.24
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cccc(F)c3C2)CC1
InChIKey: YKLLQSPNTXNQJT-JCNLHEQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.48, ALogP 3.4, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIKey: MDLSKGZADRBFFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.44, ALogP 6.47, HBA 6, HBD 1, PSA 75.94, QED 0.26
Compound (SMILES): CCC(=O)c1ccc(OCCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: FTIALIZMFLZIKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.47, ALogP 3.27, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-QZTJIDSGSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)CC3)CC2)c1
InChIKey: PXRGNMFZRZIMKU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 584.01, ALogP 3.78, HBA 6, HBD 1, PSA 87.54, QED 0.52
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIKey: RKFWVKPDWPVSGT-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 746.6, ALogP 4.92, HBA 6, HBD 7, PSA 206.79, QED 0.08
Compound (SMILES): O=C(COc1cc(Cl)cc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: TUWPUYKWLWVXPH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.26, ALogP 3.63, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2
InChIKey: FSJXZDLBESKLFK-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using FRET-GABARAPL2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 373.5, ALogP 4.27, HBA 3, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NC(=O)Nc5cccc(Cl)c5)c4F)nn3)cc12
InChIKey: JZXBVXNVBPKJRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 496.87, ALogP 4.79, HBA 7, HBD 3, PSA 122.64, QED 0.32
Compound (SMILES): OCc1cccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)c1
InChIKey: BNGIWOYJLFIBNK-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 360.46, ALogP 3.37, HBA 5, HBD 1, PSA 54.18, QED 0.78
Compound (SMILES): COc1ccc(NCc2cc(C)c3c(c2O)C(=O)O[C@H](C)C3)cc1
InChIKey: LJWOBJUEEGFXAS-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 327.38, ALogP 3.42, HBA 5, HBD 2, PSA 67.79, QED 0.84
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1.N
InChIKey: QENGBUDRUMRCDR-CGTWFDGSSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Activation of full length C-terminal His6-tagged ERAP1 (unknown origin)-mediated fluorogenic Leu-AMC substrate hydrolysis after 60 mins by Rapidfire-MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.44, ALogP 4.05, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc(NCC3CCN(Cc4cc(F)cc(F)c4)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: QGKQRUPULPYQAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 503.66, ALogP 7.7, HBA 4, HBD 1, PSA 28.16, QED 0.28
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: IUSAKVJVOXSIAJ-UFYAXEQYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 821.92, ALogP 2.8, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cnccc2[nH]1
InChIKey: ZFLDYNGYEQNWBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.39, ALogP 3.26, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccccc4C(F)(F)F)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BRVZVIYRYXYJHA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.49, ALogP 3.15, HBA 9, HBD 1, PSA 117.56, QED 0.37
Compound (SMILES): CCCCNC(=O)C1CN(c2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)C1
InChIKey: XEGKGOFHOPOAEO-LEWJYISDSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.6, ALogP 3.58, HBA 5, HBD 1, PSA 74.24, QED 0.48
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)c3ccccc3O)c2c1
InChIKey: GAJMCKRSMMLIEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 294.35, ALogP 3.15, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): Cn1nc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2ccccc21
InChIKey: RPDUGNBJZPLVDM-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 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 387.4, ALogP 4.61, HBA 3, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2[nH]ncc2c(=O)[nH]1
InChIKey: CTNXLPIGXALMQR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.36, ALogP 0.46, HBA 7, HBD 2, PSA 115.8, QED 0.65
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YSHOSOFOQHTGID-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.59, ALogP 1.65, HBA 8, HBD 2, PSA 128.78, QED 0.46
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@@H](NCC3CCCCC3)CC2)O1
InChIKey: LKSVIRCJQQMHGO-FXCIWXGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 357.54, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)cc1
InChIKey: QQSQPCXXWJQUFI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 493.68, ALogP 4.56, HBA 8, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCCCC2=O)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: HKCYYJKOEWKUMK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.37, ALogP 0.91, HBA 6, HBD 1, PSA 100.95, QED 0.82
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1
InChIKey: OIBIFHKPFFYFJD-WQRHYEAKSA-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 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.4, ALogP 3.33, HBA 6, HBD 2, PSA 129.28, QED 0.47
Compound (SMILES): CO[C@@H]1CCN(c2ccc(C(=O)N[C@H]3CN(C#N)C[C@@H]3C)c(F)c2)C1
InChIKey: BRCRLPVRKOJVDE-QEORTHHSSA-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 346.41, ALogP 1.58, HBA 5, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): COc1cccc(Cn2c3ccc(Br)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)c1
InChIKey: DPEZMLYIPPOJHM-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 484.4, ALogP 6.56, HBA 3, HBD 2, PSA 64.03, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)nc(C)n1
InChIKey: DDLWDXQHBPERDH-CQSZACIVSA-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 339.37, ALogP 2.18, HBA 5, HBD 1, PSA 81.91, QED 0.87
Compound (SMILES): CC(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)CCSC1(C)C
InChIKey: XWURRQMJRMGPKJ-CHSJDZLNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1912.26
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)CN1CCOCC1
InChIKey: ARHJMINBTFKHQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 64.74 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.43, ALogP -0.34, HBA 8, HBD 2, PSA 143.34, QED 0.71
Compound (SMILES): COCCN1CCCN(C(CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1
InChIKey: BSWQGLFZMNZOHI-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 428.67, ALogP 3.33, HBA 5, HBD 0, PSA 22.19, QED 0.63
Compound (SMILES): CN1CC2(C1)CN(c1ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c1)C2
InChIKey: ZDANGRFLDGYBKN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.5, ALogP 3.06, HBA 6, HBD 1, PSA 70.59, QED 0.67
Compound (SMILES): COc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: ROKWNBABHPRBJH-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.4, ALogP 2.47, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): Cc1ccccc1CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: GRLRSJZBFKLGRV-JKIUYZKVSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 514.69, ALogP 3.73, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2n1)c1ccc(F)c(F)c1
InChIKey: OVKUJIWKLRCCMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat liver MAO-A using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LBLXDCWWFWJQAC-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 37090 nM (pChEMBL 4.429999828338623)
Descriptors: MW 556.61, ALogP 2.51, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): O=c1cc(-c2cccc(N3CCOCC3)c2)oc2c1ccc1ccccc12
InChIKey: BHUMCTDKJCTGFC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.41, ALogP 4.45, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): CCOc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: YBOKJFMPYGEQQO-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.57, ALogP 3.6, HBA 5, HBD 3, PSA 107.97, QED 0.19
Compound (SMILES): COc1ccc(CC2CCN(c3ccc(C#N)cc3NC(=O)c3cccn(C)c3=O)CC2)c(F)c1
InChIKey: FWTCEKKTSFCBSH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 474.54, ALogP 4.12, HBA 6, HBD 1, PSA 87.36, QED 0.58
Compound (SMILES): O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCc1ccc(C(=O)NO)cc1
InChIKey: QBMSZSBAPJVVGH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 CD2 domain (unknown origin)
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 414.42, ALogP 0.46, HBA 6, HBD 5, PSA 145.86, QED 0.3
Compound (SMILES): CO[C@H]1CCc2ccccc2[C@@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@H](O)C2)ncn1
InChIKey: QPHSWYSKBXDWBT-WNXQOTDXSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant human NAE using GST-tagged Ubc12 and Flag-tagged Nedd8 incubated for 105 mins by HTRF assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 464.54, ALogP 1.33, HBA 9, HBD 3, PSA 145.89, QED 0.53
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NC4Cc5cccnc5C4)sc3n2n1
InChIKey: CSTDXDYOBCJEQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.46, ALogP 2.44, HBA 7, HBD 2, PSA 98.2, QED 0.56
Compound (SMILES): CC(C)(O)CONc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: IUVYRYCDWCLWHC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (40 to end residues) (unknown origin) using alpha-KG as substrate after 120 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 489.38, ALogP 4.22, HBA 9, HBD 3, PSA 117.97, QED 0.33
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)N(C)C)cc4F)ccc3s1)CCNC2
InChIKey: OETPCXNHLKLAHZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 581.74, ALogP 4.74, HBA 8, HBD 3, PSA 95.59, QED 0.23
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: CGLYNQHJAXXHAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.63, ALogP 8.55, HBA 4, HBD 0, PSA 42.68, QED 0.18
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3ccncc3)c(Cc3ccccc3)c1COC2
InChIKey: HVYLOKVISLKQDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.49, ALogP 4.05, HBA 6, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): CCn1c(C)c(NC(=O)c2noc3c2CCCc2cc(OC)ccc2-3)c(=O)n1-c1ccccc1Cl
InChIKey: XEBMFZNWZTVZBB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 492.96, ALogP 5.03, HBA 7, HBD 1, PSA 91.29, QED 0.42
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(=O)OC(C)C)cc3)n2C)c(F)c1F
InChIKey: FYPQRYFCVXYSHL-JTYJAPAGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 492.54, ALogP 3.29, HBA 6, HBD 2, PSA 103.62, QED 0.37
Compound (SMILES): CCOc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: CMMQADPPZQOPCQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.56, ALogP 2.66, HBA 7, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1
InChIKey: ZYARVLCFGIEJKV-QBVAKWEUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in wild type HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 593.34, ALogP 2.28, HBA 11, HBD 3, PSA 164.23, QED 0.21
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3s2)cc1
InChIKey: HWDOUILIYZQMIZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 434.32, ALogP 4.2, HBA 5, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cnc(-c3ccccc3)s2)C1
InChIKey: OQLYMNJFCAJWII-GFCCVEGCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.37, ALogP 1.93, HBA 6, HBD 1, PSA 78.25, QED 0.88
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc2c(c(-c3ccncc3)c1)OCO2
InChIKey: BFKKZVMQJNNEFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H30N mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 33.25 nM (pChEMBL 7.480000019073486)
Descriptors: MW 387.44, ALogP 3.15, HBA 7, HBD 2, PSA 109.17, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-]
InChIKey: PFROAEHVTYCPCG-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.23, ALogP -0.8, HBA 4, HBD 0, PSA 78.44, QED 0.36
Compound (SMILES): NC(=S)c1cccc(-c2cc(C(F)(F)F)cc3c2ccn3CCO)c1
InChIKey: SNIRGTIUMTVVJP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.39, ALogP 3.95, HBA 3, HBD 2, PSA 51.18, QED 0.69
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: YITUGUNLCGLOII-GXTWGEPZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 434.44, ALogP 1.9, HBA 9, HBD 3, PSA 118.24, QED 0.42
Compound (SMILES): COc1cccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1
InChIKey: YEYGUUUBDJPUCT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 45 mins by diaphorase/resazurin dye based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.77, ALogP 3.8, HBA 3, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCN(c4ccccn4)CC3)c2Cc2ccccc2)n1
InChIKey: GCESFLDXEPNXOO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.52, ALogP 2.21, HBA 7, HBD 1, PSA 100.01, QED 0.5
Compound (SMILES): NCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: RVMHKAOSGPTVSG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 5.03, HBA 5, HBD 2, PSA 89.07, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JTCJBXUVRSJCJR-AKEZKNPOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 3758.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)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](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: RSPUFSALNDDPGW-PYSKKACMSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2687.14
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N4CCOCC4)nc13)C(=O)N2C
InChIKey: ONORDGKZPIHMOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 454.51, ALogP 2.47, HBA 7, HBD 1, PSA 101.07, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC2CCCCC2C1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: AAWQGWVXOOHXAE-BGWFXDBJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 698.91, ALogP 6.01, HBA 6, HBD 3, PSA 165.66, QED 0.08
Compound (SMILES): O=C(COC(=O)c1cc2ccccc2[nH]1)NCCSc1ccc(Cl)cc1
InChIKey: FUOZPPDAVCCYLU-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 388.88, ALogP 3.89, HBA 4, HBD 2, PSA 71.19, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)cs3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: QZMNZOKFKLHUKQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.6, ALogP 3.9, HBA 7, HBD 1, PSA 96.77, QED 0.47
Compound (SMILES): CCCCCCOC1C=CC(C(=N)N(CCCC)CCCCC)c2ccccc21
InChIKey: YHOQPXLZKLAFDN-UHFFFAOYSA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins followed by OMFP substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 < 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 398.64, ALogP 7.25, HBA 2, HBD 1, PSA 36.32, QED 0.16
Compound (SMILES): O=C(Cc1ccccn1)Nc1nnc(C[C@@H]2C[C@H]2Cc2nnc(NC(=O)Cc3ccccn3)s2)s1
InChIKey: NSEARJDFCGVLCO-GJZGRUSLSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.62, ALogP 2.96, HBA 10, HBD 2, PSA 135.54, QED 0.34
Compound (SMILES): O=C(NC1=Nc2ccccc2C2=NCCN12)c1cccnc1
InChIKey: JTBKRVKNIZKKRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged truncated human PI3Kbeta (deltaN 1 to 108 residues) after 2 hrs in presence of [33P]ATP by BetaPlate liquid scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 291.31, ALogP 1.57, HBA 5, HBD 1, PSA 69.95, QED 0.87
Compound (SMILES): Cc1cnc(NC(=O)CCCN(C)c2ccccc2)s1
InChIKey: NUUWKNDNBVHODA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.4, ALogP 3.31, HBA 4, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc(Cl)ccc1O
InChIKey: UFEFPYMMZBYZCH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.76, ALogP 2.86, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2cc(Cl)ccc2Cl)nn1)C(=O)NO
InChIKey: MTVYXHMLZKTMIV-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.28, ALogP 2.29, HBA 6, HBD 4, PSA 121.17, QED 0.41
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@@H]2CCCOC2)cn1
InChIKey: APSOPISMEDAYTH-GFCCVEGCSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.4, ALogP 2.92, HBA 6, HBD 2, PSA 94.6, QED 0.85
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(Cl)c(F)c2)cs1
InChIKey: FTVLLEIAEUNRNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 270.72, ALogP 3.56, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COc1ccncc1Nc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: XBYHUYXRZWZBOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 542.56, ALogP 2.65, HBA 10, HBD 2, PSA 162.67, QED 0.42
Compound (SMILES): CCCCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3O)c2)nn1
InChIKey: HVJYOGYWWCFYPM-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.45, ALogP 3.12, HBA 6, HBD 2, PSA 97.11, QED 0.62
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(C(C)=O)c(O)c1
InChIKey: XPDBJRSKBUGHPQ-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 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 307.43, ALogP 3.88, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CCOC(=O)COc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4
InChIKey: ZPVZCTQAQOOJJN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 5.3, HBA 8, HBD 1, PSA 104.43, QED 0.27
Compound (SMILES): CCn1c(C2(O)c3ccccc3Oc3ccccc32)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: DXEGNYUHSJDTDN-MRXNPFEDSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.5, ALogP 3.56, HBA 6, HBD 3, PSA 96.61, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: USNXJLYBUJXDLD-DPGOPDRGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1915.15
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc2cc(C(=O)N[C@H](CC3CCCCC3)C(=O)N3C[C@@H](n4nncc4C(C)(C)O)C[C@H]3C(=O)NC3(C(=O)C(N)=O)CCCCC3)ccc2c1
InChIKey: JMURFNIQOKJUND-NRGKQIEASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1814.18
Compound (SMILES): COc1ccc(-c2c(Nc3cc(O)ccn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: NHRCTKPBUKBEER-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.55, ALogP 5.88, HBA 7, HBD 3, PSA 104.54, QED 0.26
Compound (SMILES): Cc1ccc(CN(C)CCCCN2C(=O)CCc3ccccc32)c(C)c1
InChIKey: XSXHPHKBHYXVMP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.51, ALogP 4.49, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1
InChIKey: HUVIYIQABSCOTR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.47, ALogP 2.67, HBA 8, HBD 2, PSA 137.36, QED 0.66
Compound (SMILES): Cc1ccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2cccs2)C4)c(Br)c1
InChIKey: PHLAXXVCSVHAID-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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 521.49, ALogP 5.31, HBA 7, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF)C(C)C)cc1
InChIKey: YHDDTEPUBZCGSW-ZJOUEHCJSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.61, ALogP 0.73, HBA 6, HBD 5, PSA 166.71, QED 0.15
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2cccc(N(C)C)c2)c(OC)cc1O
InChIKey: XNUYTICGMASUDD-ZHACJKMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 337.42, ALogP 4.09, HBA 4, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@H](c1ccc(Cl)cc1Cl)CO2
InChIKey: FLTAOBQLOVJBJL-HNNXBMFYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of TAMRA-labeled BIM BH3 peptide binding to human Mcl1 (171 to 327 residues) incubated for 120 mins by fluorescence polarization
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.31, ALogP 5.47, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)NCCc1ccccc1
InChIKey: MSXQPBGWMRKMCS-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.29, ALogP 1.63, HBA 4, HBD 2, PSA 79.54, QED 0.89
Compound (SMILES): CC(C)COc1ccc(-c2nc(C(=O)O)cs2)cc1[N+](=O)[O-]
InChIKey: PQGRDWCQMATHHP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured at 1 min for 10 mins
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 322.34, ALogP 3.45, HBA 6, HBD 1, PSA 102.56, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/C2=Cc3ccccc3OC2)cc1
InChIKey: XCVDMVGUCKZDFJ-IZZDOVSWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 292.33, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC2)c1
InChIKey: KKMFSVNFPUPGCA-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of fluorescent-labeled capsid assembly in Hepatitis B virus incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.4, ALogP 2.64, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(F)c(Br)c2)n(C)c1=O
InChIKey: RYRWLXOBMISEDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.26, ALogP 1.75, HBA 7, HBD 0, PSA 65.06, QED 0.63