lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC2=Nc3ccc(Cl)cc3C(C#CC3CC3)(C(F)(F)F)N2)c1
InChIKey: POOBUACLMWERDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 3B reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)/oligo(dT)16 as template primer incubated for 1 hr followed by the addition of (DIG)-dUTP and biotin-labeled dNTPs by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 419.83, ALogP 5.22, HBA 4, HBD 2, PSA 45.65, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C#N)cc2)cc1
InChIKey: FVCLKKTYTOAOQT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.47, ALogP 3.46, HBA 4, HBD 1, PSA 87.03, QED 0.84
Compound (SMILES): CN1c2ccc(S(C)(=O)=O)cc2SC1NC(=O)CC1CCC(Br)CC1
InChIKey: JJFKNMGNYJAOLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.42, ALogP 3.38, HBA 5, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: FSPXYUHQVJZGHG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity at alpha1D adrenoceptor in Sprague-Dawley rat thoracic aorta assessed as inhibition of noradrenaline-induced contractions after 0.5 hrs in presence of alpha2/beta adrenoceptor blocker yohimbine, propranolol by Schild plot analysis
Measurement: Kd = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 431.54, ALogP 3.89, HBA 5, HBD 2, PSA 60.96, QED 0.46
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1C1CCCCC1)c1ccccc1
InChIKey: HULVCFFGXHJBLU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 458.33, ALogP 5.58, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(F)cc4)c3[nH]2)cc1
InChIKey: HWALOOIILHWQMX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 4.11, HBA 3, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(CC(=O)O)cc1
InChIKey: LLAZIPBMHMGQDI-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.42, ALogP 3.21, HBA 4, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): COc1ncc(-c2cc(OCC3CCN(C)CC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: IGXAFEIHWNLFBZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 569.63, ALogP 4.81, HBA 8, HBD 1, PSA 106.54, QED 0.32
Compound (SMILES): C[C@@]1(CO)C=C2CC[C@@H]3[C@](C)(CO)C[C@@H](O)C[C@@]3(C)[C@@H]2CC1
InChIKey: DYUNUXMJQNSQCH-VWQYPGANSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 308.46, ALogP 2.89, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CC3CCCC(C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ULZQTSFOZYUABF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.43, ALogP 1.78, HBA 6, HBD 1, PSA 88.29, QED 0.75
Compound (SMILES): O=C1N(c2ccc(-c3ccccc3)cc2)C(=O)C2(CCNCC2)N1c1ncccn1
InChIKey: DIFDHZPOYNCBOH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha CODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 399.45, ALogP 3.24, HBA 5, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): CC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: QUFIVVJARRBROM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 442.34, ALogP 5.16, HBA 6, HBD 1, PSA 71.95, QED 0.31
Compound (SMILES): CCNS(=O)(=O)N1CCCC(N2CCC(c3ncccc3OC)CC2)CC1
InChIKey: NSZXDRBZOINNIX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.56, ALogP 1.98, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)Cc2ccccc2)cc1
InChIKey: LMFIGIWTXUUSOT-FERBBOLQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.5, ALogP 1.58, HBA 4, HBD 3, PSA 116.35, QED 0.48
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ncc(C#N)cc4Cl)C3)cc2c1C
InChIKey: IFYUHWDEWAPWJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.85, ALogP 2.79, HBA 6, HBD 1, PSA 94.8, QED 0.74
Compound (SMILES): CCCCNc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-]
InChIKey: SSVMBHWTABXFRO-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 249.31, ALogP 0.63, HBA 3, HBD 1, PSA 64.17, QED 0.48
Compound (SMILES): Cl.NCc1cc(Nc2cccc(C(=O)Nc3ccccc3)c2)ncn1
InChIKey: GFLMTGOZTUNVIA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 319.37, ALogP 2.93, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZNAOEQUCHDWLEL-ZIAGYGMSSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 1.35, HBA 8, HBD 1, PSA 117.83, QED 0.64
Compound (SMILES): CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(C2CC2)cn1
InChIKey: YUYQXJJCKOEZRT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 319.31, ALogP 3.78, HBA 3, HBD 2, PSA 63.25, QED 0.9
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3cc(F)cc(F)c3)CC2)c1=O
InChIKey: XADUSHGAQNQPCG-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.47, ALogP 3.84, HBA 6, HBD 1, PSA 87.36, QED 0.62
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1N1CCOCC1
InChIKey: YPWWJYHFLICEET-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 393.49, ALogP 2.82, HBA 6, HBD 1, PSA 65.87, QED 0.74
Compound (SMILES): COCC1CCCN1CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: LQMMKGBPRBSZOJ-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 457.63, ALogP 3.5, HBA 8, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): c1ccc(N(c2ccccc2)c2nc(N3CCOCC3)nc(-n3ccnc3)n2)cc1
InChIKey: JGZZOBASRXHWRQ-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 399.46, ALogP 3.36, HBA 8, HBD 0, PSA 72.2, QED 0.51
Compound (SMILES): O=C(CCCCc1ccc2c(c1)OCO2)N1CCCC1
InChIKey: SUUYFWPFLGFWRW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells using [3H]AEA as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 275.35, ALogP 2.75, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Clc1ccc(/C(=C/c2ccccc2)Cn2ccnn2)cc1
InChIKey: FSGDAGLVDVZJRO-FOWTUZBSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 295.77, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3cc(-c4ccccc4)nc4c3cnn4C(C)C)CC2)nc(C(C)C)n1
InChIKey: QGFQFCKPIBVGJY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 483.62, ALogP 4.86, HBA 7, HBD 0, PSA 80.04, QED 0.4
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O
InChIKey: HZNQENBILSFKNN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-23 induced STAT3 phosphorylation in human KIT225 cells by AlphaLISA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.36, ALogP 2.3, HBA 6, HBD 4, PSA 136.02, QED 0.53
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](Nc2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1
InChIKey: ROJVOCSICAHANK-SHTZXODSSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 458.95, ALogP 4.75, HBA 7, HBD 2, PSA 86.12, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)ccc1O
InChIKey: FQPMECRNRDRAPV-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 375.43, ALogP 3.13, HBA 7, HBD 2, PSA 98.44, QED 0.56
Compound (SMILES): CC(C)NCCCOc1ccc(O)c(O)c1
InChIKey: DUTXSNDEOIVBOG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 225.29, ALogP 1.86, HBA 4, HBD 3, PSA 61.72, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)CS(=O)(=O)NC1CCOC1=O
InChIKey: GEKGUVJGHBCKAY-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.33, ALogP 0.03, HBA 5, HBD 1, PSA 89.54, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: SZBZYDVFLPQCJT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.5, ALogP 5.04, HBA 4, HBD 2, PSA 78.87, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6cccnc6)cc5)CC4)cn3)nccc12
InChIKey: JRDMCDIQZVMPPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 477.57, ALogP 3.99, HBA 7, HBD 1, PSA 92.59, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@H]3[C@@H](CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(CC1CC1)S(=O)(=O)c1ccccc1)C2
InChIKey: VTGLFMAGTSQXRC-QLWSVJHKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay based by Cheng-Prusoff equation analysis
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.73, ALogP 5.11, HBA 6, HBD 0, PSA 89.29, QED 0.32
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.Cl
InChIKey: GPVMMBOVHIMZSK-WXDVXZIVSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 419.61, ALogP 5.56, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCSc2cc(OC(F)(F)F)ccc2-3)c(=O)n(C2CCCCC2)n1C
InChIKey: BOUNQKLFEGUFCW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 522.55, ALogP 5.45, HBA 8, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C
InChIKey: ACQHAIZGTGISMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.9, ALogP 3.63, HBA 7, HBD 1, PSA 85.95, QED 0.54
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C(F)(F)F)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: WIXZZUOTUAIJAZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.47, ALogP 4.15, HBA 9, HBD 3, PSA 118.88, QED 0.35
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3cncc(Cl)c3)n2)c(C(N)=O)n1
InChIKey: HVOIKNMEWFMNPX-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.77, ALogP 1.88, HBA 6, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cl.Cl.NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: JDPFLTTTZILSHX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.11, ALogP 5.91, HBA 4, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): Cc1c(C(=O)N2CCCc3ccccc32)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: CHWZPFIGRMXNFM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.46, ALogP 3.07, HBA 6, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): Brc1ccc(Cn2c(CC3CC4CCC3C4)nc3ccccc32)cc1
InChIKey: YZRWDZKZHROWMN-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 395.34, ALogP 5.83, HBA 2, HBD 0, PSA 17.82, QED 0.54
Compound (SMILES): CN(C)CCOc1cc(-c2ccncc2)ccc1NC(=O)C1COc2ccc(Cl)cc2C1
InChIKey: KNLNXBWYAOCAOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.95, ALogP 4.53, HBA 5, HBD 1, PSA 63.69, QED 0.57
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIKey: RHMRGXIFCHMUBP-SDHOMARFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 598.72, ALogP 2.04, HBA 8, HBD 3, PSA 143.14, QED 0.28
Compound (SMILES): CC1=C(SC(C)C)C(=O)c2ccccc2C1=O
InChIKey: JBMPJFZKNXELGQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.33, ALogP 3.48, HBA 3, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnc(N4CCNCC4)cc23)cn1
InChIKey: ZEVIDIAVNXOTJB-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 512.4, ALogP 3.15, HBA 8, HBD 2, PSA 97.08, QED 0.43
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIKey: NSXWVLYZUZRLNB-FTXHTYHOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.61, ALogP 3.53, HBA 7, HBD 3, PSA 107.07, QED 0.54
Compound (SMILES): CCCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: PHJCYQKRQNIHMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 451.55, ALogP 2.71, HBA 6, HBD 2, PSA 118.28, QED 0.59
Compound (SMILES): CC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)c1
InChIKey: JXGKWKHETDHDCC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant full length PKC delta (unknown origin) using ERMRPRKR- QGSVRRRV peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 262.32, ALogP 3.43, HBA 3, HBD 1, PSA 65.36, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3oc4ccc(-c5cccnc5)cc4c32)c1
InChIKey: FVCDPGCMEGFTQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-gloassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.43, ALogP 4.92, HBA 5, HBD 1, PSA 77.13, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(O)(C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CVKFBTAZHCYSFD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.42, ALogP 0.89, HBA 7, HBD 2, PSA 108.52, QED 0.7
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(CCNCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C2=O
InChIKey: MJJNFHFOXQPKEO-QRBWNZBVSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA expressed in Escherichia coli BL21 (DE3) using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 533.6, ALogP -0.29, HBA 10, HBD 5, PSA 157.66, QED 0.2
Compound (SMILES): N#CCC(=O)Nc1csc(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: CCXHNQKXOCPCFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 312.18, ALogP 3.97, HBA 4, HBD 1, PSA 65.78, QED 0.93
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@H](C)CN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: KANUQSLCHFWUCR-ZVBLBKCWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 641.81, ALogP 7.95, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): COc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)nc1
InChIKey: XMSVEIIPMXKOIP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.51, ALogP 2.69, HBA 7, HBD 3, PSA 104.82, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2ccn[nH]2)cc1Cl
InChIKey: KFXAVIGEKORJKM-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.19, ALogP 4.83, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIKey: SFPYRFRNYALLHS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 545.13, ALogP 4.92, HBA 5, HBD 1, PSA 75.71, QED 0.31
Compound (SMILES): Nc1ncc(-c2ccc(F)cc2)nc1-c1ccc2c(c1)C1(CC1)CNC2=O
InChIKey: ICMWKPZOAOVEFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 360.39, ALogP 3.31, HBA 4, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: BZOGQYXHPLSVEE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 404.47, ALogP 1.72, HBA 6, HBD 1, PSA 87.12, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(NCC3CCN(Cc4c(F)cccc4Cl)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: GKVMJVDKXNJERX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 552.12, ALogP 7.61, HBA 6, HBD 1, PSA 46.62, QED 0.23
Compound (SMILES): Cc1cc(C(C)C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: KWNRYBPYSUPDNI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 569.75, ALogP 5.26, HBA 7, HBD 2, PSA 99.15, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3OC)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: PDGXQCBYLSUPPW-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.56, ALogP 5.84, HBA 7, HBD 3, PSA 109.51, QED 0.22
Compound (SMILES): Nc1ncnc2c1c(SC1CNC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: GNWMELIPFNXQFA-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.47, ALogP -2.69, HBA 13, HBD 5, PSA 200.73, QED 0.32
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: OANGKKPLBYQNSA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 344.22, ALogP 3.35, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): COc1ccc(-c2nn(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl
InChIKey: XFDWYCZIKCNVGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant Nanoluc-tagged p38alpha (unknown origin) expressed in HEK293 cells incubated for 2 to 3 mins by NanoBRET assay
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 631.96, ALogP 8.94, HBA 5, HBD 2, PSA 81.07, QED 0.18
Compound (SMILES): Clc1ccc(CC2(COc3cccnc3)CCNCC2)cc1Cl
InChIKey: DFIMBYYXCVFOEJ-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: IC50 = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 351.28, ALogP 4.38, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3ccncc3)n2)cc1
InChIKey: BLIIAHGNPLZXHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 302.31, ALogP 1.45, HBA 6, HBD 1, PSA 111.97, QED 0.78
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccnnc3)cc2F)C1
InChIKey: ZGOOADAFZDDZME-CYBMUJFWSA-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 311.32, ALogP 1.57, HBA 5, HBD 1, PSA 81.91, QED 0.87
Compound (SMILES): C[C@@H](O)c1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: BNTQUFKUUAKTHO-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.56, ALogP 2.31, HBA 7, HBD 4, PSA 103.51, QED 0.48
Compound (SMILES): Cc1c(-c2ccncc2)ccc2c1CCNC2=O
InChIKey: YTAWESHUWVTJNG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 238.29, ALogP 2.34, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)Cc2nnc(-c3ccccc3)s2)n(C2CCCCC2)n1
InChIKey: WIPPBNJCZKLWHN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.51, ALogP 4.4, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ncc(-c3ccccc3)cn2)C1
InChIKey: QEHDEJVTUAFCHT-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 293.33, ALogP 1.43, HBA 5, HBD 1, PSA 81.91, QED 0.87
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C1CCCC1
InChIKey: RGNBGQDOGFPPOS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 595.79, ALogP 5.62, HBA 7, HBD 2, PSA 99.15, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(/C=C3\CC(=O)NC3=O)c2)cc1
InChIKey: PJUYTBPUBUDUFG-AWNIVKPZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 357.39, ALogP 1.55, HBA 5, HBD 2, PSA 105.23, QED 0.64
Compound (SMILES): Cc1cc(Cl)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: URUVZANGAGLLPO-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 226.66, ALogP 2.46, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): C[C@H]1c2cccc(-c3cnn(C4CC4)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: HGQHLJRFATXYPS-MAUKXSAKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1 receptor in HEK293 cells assessed as increase in cyclic AMP production measured after 60 mins in presence of dopamine by HTRF assay
Measurement: EC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 470.4, ALogP 5.24, HBA 4, HBD 1, PSA 58.36, QED 0.55
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)n2)c1
InChIKey: LTVHUTQVMLLORB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.51, ALogP 3.59, HBA 6, HBD 2, PSA 105.94, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: BNBWNJAILLASJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellman's method
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 613.73, ALogP 6.2, HBA 8, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): COc1ccc(CCN(C(=O)OC2CCCN(C)C2)c2ccccc2)cc1OC
InChIKey: RXRKWRRWTOGCKS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 398.5, ALogP 3.98, HBA 5, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3ccnn3c2)c1
InChIKey: WWIJZOWOWLGRSG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 196.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 598.67, ALogP 6.64, HBA 6, HBD 1, PSA 65.77, QED 0.23
Compound (SMILES): CNCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
InChIKey: VUIITYLFSAXKIQ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Affinity Phenotypic Cellular interaction: (Cell viability assay (CellTiter-Glo assay in NCI-H929 cells)) EUB0000230b CARM1
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.61, ALogP 4.54, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): Cc1c(C(O)CN2CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O
InChIKey: OCKGFTQIICXDQW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in CHO cells after 6 mins by electrophysiological assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.53, ALogP 2.03, HBA 8, HBD 2, PSA 99.54, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(-c3ccco3)nc12
InChIKey: YXLDLDOAWIUYIS-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 cells after 3 hrs by scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 284.3, ALogP 3.19, HBA 7, HBD 1, PSA 90.97, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)C2CCCCC2)s1)C(=O)O
InChIKey: YWIWDKUPBIGREM-YMXDCFFPSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.61, ALogP 3.91, HBA 4, HBD 5, PSA 128.3, QED 0.21
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)c(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: ZNCNGTHIJNBYED-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 527.93, ALogP 5.08, HBA 4, HBD 2, PSA 95.32, QED 0.39
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIKey: TWFWBPAECNVTPQ-YVLHZVERSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 394.48, ALogP 3.34, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: VGSFZUMJEUHHRV-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 358.37, ALogP 4.14, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): COc1cc(NCc2cc3ccccc3[nH]c2=O)ccc1-n1cnnn1
InChIKey: JGXVUDGASVPOGG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.37, ALogP 2.12, HBA 7, HBD 2, PSA 97.72, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCC2CCCCC21)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: QEUBWFMCKBCBTQ-BGWFXDBJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 698.91, ALogP 6.01, HBA 6, HBD 3, PSA 165.66, QED 0.08
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=S)Nc3ccccc3)CCC[C@]21C
InChIKey: FSNKFVXVFJJADR-DOEKTCAHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 H493R mutant (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.67, ALogP 6.81, HBA 1, HBD 2, PSA 24.06, QED 0.53
Compound (SMILES): CC#Cc1nc(NC(C2CC2)C2CC2)c2nc[nH]c2n1
InChIKey: XTEWLPVTWMSKGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 267.34, ALogP 2.32, HBA 4, HBD 2, PSA 66.49, QED 0.83
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GOUWVBNCWIJMGY-HVTWWXFQSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 655.81, ALogP -4.15, HBA 10, HBD 13, PSA 346.77, QED 0.03