lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: HHMHVPYNIQVEKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.55, ALogP 5.37, HBA 5, HBD 3, PSA 74.61, QED 0.3
Compound (SMILES): COc1cc(-c2nn3c(=O)c(-c4ccc5ncccc5c4)c(C)[nH]c3c2-c2ccccc2)ccn1
InChIKey: FOLMRZQXOREGLJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.51, ALogP 5.28, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): Cc1c(C(=O)c2c(Cl)cccc2Cl)c2ccccc2n1-c1ccc(C(=O)O)cc1
InChIKey: WUVQZKTVNKAOPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 424.28, ALogP 6.17, HBA 3, HBD 1, PSA 59.3, QED 0.4
Compound (SMILES): NCc1ccc(COC(=O)NC2CCC(O)NC2=O)cc1.O=C(O)C(F)(F)F
InChIKey: PMGZEWLZGZRISV-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 293.32, ALogP -0.03, HBA 5, HBD 4, PSA 113.68, QED 0.62
Compound (SMILES): COc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)cc1C
InChIKey: AKSSQKZAIMNSRE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 544.97, ALogP 6.12, HBA 7, HBD 2, PSA 108.47, QED 0.27
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc(OC)c1OC
InChIKey: JOWXGKSNAXVKLS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1107.1 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.51, ALogP 5.02, HBA 5, HBD 3, PSA 97.5, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(CCC(=O)NN)cc2)ccc1O
InChIKey: XZCGULOLQGMQBN-UXBLZVDNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 355.39, ALogP 1.98, HBA 5, HBD 4, PSA 113.68, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCCN4C(=O)Nc3cccc(Cl)c3)c2cc1OC
InChIKey: ONHZXYNGPZWHBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.96, ALogP 6.03, HBA 6, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIKey: NHMORYWWXQULAM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 499.47, ALogP 4.84, HBA 6, HBD 2, PSA 95.06, QED 0.38
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCc1nccs1
InChIKey: DWBNKPODTICBHZ-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 523.02, ALogP 4.36, HBA 10, HBD 1, PSA 108.07, QED 0.34
Compound (SMILES): Cn1cc(-c2cccc(C(N)=S)c2)c2ccccc21
InChIKey: DEKXDWYKLUDPKW-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 266.37, ALogP 3.48, HBA 2, HBD 1, PSA 30.95, QED 0.72
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(-c4ccsc4)c3)c12
InChIKey: VOWHNWDVFPPMLY-XUTJKUGGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 541.68, ALogP 5.27, HBA 9, HBD 3, PSA 123.88, QED 0.26
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C(C)C)n3)cc2F)cn1
InChIKey: ILDYMOSRWNQGND-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 438.58, ALogP 6.26, HBA 7, HBD 1, PSA 60.56, QED 0.4
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccn(-c4ccccc4)n3)C2)C1
InChIKey: KTSLAFXDDRUFSA-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.4, ALogP 1.54, HBA 5, HBD 1, PSA 77.19, QED 0.86
Compound (SMILES): CC(C)(C)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: NAEBSNBHOZLKPM-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 503.63, ALogP 1.01, HBA 6, HBD 5, PSA 163.47, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNS(=O)(=O)c2ccccc2)cc1
InChIKey: LNERENATEXUNNR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.67, ALogP 1.04, HBA 6, HBD 4, PSA 150.54, QED 0.32
Compound (SMILES): O=C(Nc1nc2cc(-c3ccccc3)ccn2n1)c1cccc([N+](=O)[O-])c1
InChIKey: LUKZXJUCPOPSOX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 359.35, ALogP 3.56, HBA 6, HBD 1, PSA 102.43, QED 0.44
Compound (SMILES): COc1ncc(F)cc1C(=O)Nc1ccc(C)nc1N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: GTEVSSCBDVYQGC-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.49, ALogP 3.65, HBA 6, HBD 1, PSA 70.59, QED 0.61
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GUZWLWAUHKZYEB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.88, ALogP 1.53, HBA 8, HBD 1, PSA 104.42, QED 0.52
Compound (SMILES): O=C(O)[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YLKFQNUGXOLRNI-QDQPNEQZSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 5.5
Measurement: Ki = 15790 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.12, ALogP -2.92, HBA 6, HBD 4, PSA 124.29, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(C#N)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MHDYAPNKMGPFNA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 418.42, ALogP 1.4, HBA 9, HBD 1, PSA 138.11, QED 0.53
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WDGZNKZPSTVRAE-IWJPBDGBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 746.99, ALogP 7.81, HBA 6, HBD 4, PSA 159.1, QED 0.11
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: JZBMCRORTKCWSG-QAXCHELISA-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 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 727.91, ALogP 4.22, HBA 9, HBD 4, PSA 189.61, QED 0.21
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1F
InChIKey: RCIVRYLPIIXIEX-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 362.3, ALogP 2.47, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccc(F)cc3s2)c1
InChIKey: POXHXRGLORMDON-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.36, ALogP 3.14, HBA 6, HBD 1, PSA 102.2, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)c(Nc2ncccn2)c1
InChIKey: DZZYQWFYFSXJEI-NRFANRHFSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of 0.5 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for 30 mins followed by substrate and cofactor addition and measured after 90 mins by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.95, ALogP 5.15, HBA 7, HBD 2, PSA 96.87, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1-n1ccnn1
InChIKey: RIZNWLPMBVUTOE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 341.33, ALogP 1.5, HBA 7, HBD 2, PSA 122.99, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: XPECPDRNHJBWIQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.47, ALogP 5.04, HBA 5, HBD 2, PSA 85.83, QED 0.41
Compound (SMILES): NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)n2ccnc2n1
InChIKey: MAXAZEQPVLQWQR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 359.39, ALogP 3.23, HBA 6, HBD 2, PSA 94.54, QED 0.57
Compound (SMILES): Fc1cc(Cl)ccc1Nc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: NFXYCXAQERFXPQ-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 424.93, ALogP 5.79, HBA 5, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): CC(C)c1ccc(Sc2ccc(F)cc2CC(=O)O)cc1
InChIKey: QPNAHWPKIIHDRM-UHFFFAOYSA-N
Target: Cytosolic carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5U5Z8
Assay: Inhibition of AGBL2 (unknown origin) pre-incubated for 30 to 60 mins before substrate addition using tubulin as substrate by FRET assay
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 304.39, ALogP 4.73, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): N/C(=N\O)c1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: FEXKKIHKSBBKQK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 458.4, ALogP 2.84, HBA 5, HBD 5, PSA 137.04, QED 0.1
Compound (SMILES): CC(=O)NCc1cc(C)ccc1-n1c(C)nnc1C
InChIKey: YOOWACTYJKDGHI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by SPR analysis
Measurement: Kd = 7700000 nM (pChEMBL 2.109999895095825)
Descriptors: MW 258.32, ALogP 1.83, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: APKQBDYJNOXFOW-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 400.57, ALogP 4, HBA 6, HBD 3, PSA 66.05, QED 0.59
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncco1)Cc1ccccc1)OCc1ccccc1
InChIKey: SMSWCSPZOJYYSI-XVBPIZCESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 4.95, HBA 5, HBD 2, PSA 93.46, QED 0.31
Compound (SMILES): COc1ccc2[nH]c(=O)c(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)cc2c1
InChIKey: ZRBTYAQXPSAGAN-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate incubated for 60 mins by spectrometry based assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 393.45, ALogP 5.26, HBA 3, HBD 2, PSA 70.77, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C(F)(F)F)cc1)N(C(C)=O)CC2
InChIKey: HFTCWQYSSAMWOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.38, ALogP 4.22, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4s3)cc2C(F)(F)F)CC1
InChIKey: SQQPRORGDVPLSI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 613.67, ALogP 5.64, HBA 8, HBD 3, PSA 111.72, QED 0.24
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3c(F)cccc3[nH]2)n1
InChIKey: OAJBKJWRLCYNEF-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 442.5, ALogP 3, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): O=C(NCc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1)c1ccc(S(=O)(=O)F)cc1
InChIKey: ALLKYFRFVNIHGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition and measured after 90 mins by scintillation spectrometry method
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.52, ALogP 4.96, HBA 6, HBD 1, PSA 93.43, QED 0.27
Compound (SMILES): O=C(NCc1ccccc1Cl)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIKey: CDEKKKPLNNDYSK-SFHVURJKSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.8, ALogP 2.12, HBA 3, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2cc(C)ccc2F)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: RNPCQSXGVIXPSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 456.5, ALogP 3.7, HBA 7, HBD 1, PSA 94.7, QED 0.48
Compound (SMILES): CCN1CCC(c2cccc3c2CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: YQXATUVEKBYLGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 370.52, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c4ccccc4c(C)cc3n2C)cc1
InChIKey: CRJCRZIYRDARRA-QGZVFWFLSA-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 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 478.57, ALogP 4.08, HBA 6, HBD 1, PSA 94.47, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3)c2C)C1
InChIKey: WFYFIDGMBPHQRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 3651 nM (pChEMBL 5.440000057220459)
Descriptors: MW 501.56, ALogP 4.47, HBA 6, HBD 2, PSA 110.44, QED 0.46
Compound (SMILES): N#Cc1ccccc1OC1CCN(c2nc3cnccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
InChIKey: WJKYSUDLNQMBRD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 2883 nM (pChEMBL 5.539999961853027)
Descriptors: MW 386.46, ALogP 3.52, HBA 7, HBD 1, PSA 86.96, QED 0.72
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)CCCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c3cc(CNc4nnc(N)s4)ccc23)c1
InChIKey: DRGVWCVJZYVGNU-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 4.698999881744385)
Descriptors: MW 854.05, ALogP 4.77, HBA 13, HBD 4, PSA 215.71, QED 0.07
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccn(Cc3ccccn3)c2=O)c1
InChIKey: NWCJRHAKZUCGTN-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 541.56, ALogP 4.74, HBA 7, HBD 1, PSA 100.25, QED 0.36
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3nccn3c2)C1
InChIKey: RLJMQHHRKCWXBF-NXCFDTQHSA-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 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 689.82, ALogP 1.94, HBA 11, HBD 4, PSA 206.91, QED 0.22
Compound (SMILES): O=C(Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1)C(F)(F)F
InChIKey: YGOKUUAHJTZHJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.47, ALogP 4.17, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): O=S1(=O)NCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: ALBHKCMRPQCXLJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 464.28, ALogP 0.78, HBA 8, HBD 4, PSA 144.98, QED 0.21
Compound (SMILES): Cn1c(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)nc2ccc(C(=O)NCCO)cc21
InChIKey: MWQAJQIHNQHMNR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.43, ALogP 3.14, HBA 5, HBD 3, PSA 87.38, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1.O=C(O)C(F)(F)F
InChIKey: FDVZGXPNLNWIHX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 503.52, ALogP 2.8, HBA 7, HBD 1, PSA 87.66, QED 0.58
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIKey: FLXDGGAZQNAFON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild-type human full length p38-alpha (M1 to S360 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): O=C(O)C1C(C(=O)O)C(C(=O)NCCOCCOCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C1C(=O)O
InChIKey: KGZYPNKPCOUHRT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length His-tagged PARP1 (unknown origin) after 11 mins in presence of NAD+ by TR-FRET assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 725.68, ALogP -0.18, HBA 10, HBD 5, PSA 245.83, QED 0.13
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(CCCN(C)C)S(C)(=O)=O)CC2)n1
InChIKey: QGOYDTTWNLKANU-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 623.73, ALogP 2.18, HBA 12, HBD 0, PSA 122.05, QED 0.31
Compound (SMILES): C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: SMGQLITWTGOAAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 384.44, ALogP 3.36, HBA 4, HBD 2, PSA 93.73, QED 0.66
Compound (SMILES): CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: AONLPKICQLHFDZ-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.81, ALogP 1.77, HBA 6, HBD 3, PSA 118.26, QED 0.56
Compound (SMILES): C[C@@H](Nc1c(C(=O)O)cnc2ccc(-c3cccnc3)cc12)c1ccc(Cl)cc1
InChIKey: CTSKGPCOFZYIBJ-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.87, ALogP 5.82, HBA 4, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CC4(CCOCC4)C3)c2)nc(C(F)(F)F)c1
InChIKey: HAGOIKUHEYTEKN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 421.42, ALogP 3.6, HBA 5, HBD 1, PSA 77.68, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCC1CCC1
InChIKey: TVJYVEMKWGBUPS-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.91, ALogP 3.35, HBA 4, HBD 2, PSA 98.49, QED 0.73
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F
InChIKey: MDBTWNXPDIIYLG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 383.39, ALogP 3.12, HBA 6, HBD 0, PSA 56.89, QED 0.68
Compound (SMILES): C[C@@]12COc3cc(OCc4ccccc4)ccc3[C@@H]1CCN2
InChIKey: YONNIFKUSNFCMF-PKOBYXMFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.38, ALogP 3.49, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CCCCOC(=O)Cc1c(C)nc(CCCC)n(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c1=O
InChIKey: OPXOOYDPOJREIU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 530.63, ALogP 4.84, HBA 8, HBD 1, PSA 120.08, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCOCC3)n2)c1
InChIKey: GONQVQNNLAFUEB-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.5, ALogP 3.09, HBA 7, HBD 2, PSA 96.69, QED 0.63
Compound (SMILES): CC(=O)OC(C)OC(=O)C(c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1)c1cccnc1
InChIKey: DMTXRTLDBZBPQQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 596.47, ALogP 5.12, HBA 8, HBD 1, PSA 108.75, QED 0.22
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(=O)[nH]c4ccccc43)ccc2Br)C1
InChIKey: MVTODODSQINPLL-ZDUSSCGKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 493.38, ALogP 2.76, HBA 5, HBD 2, PSA 104.27, QED 0.57
Compound (SMILES): CC(=O)OCC(O)(c1ccccc1)c1nc2ccc(C)cc2n1C
InChIKey: CXLKJTICAJUWCO-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.38, ALogP 2.68, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cc5ccccc5[nH]4)ccc3s1)CCNC2
InChIKey: JJINZEOBSNGYJA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.71, ALogP 5.38, HBA 7, HBD 4, PSA 91.07, QED 0.19
Compound (SMILES): O=C1N[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: SUFXXEIVBZJOAP-VWLOTQADSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 499.06, ALogP 5.56, HBA 6, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1
InChIKey: PCPAAPVGRBCVRC-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 90860 nM (pChEMBL 4.039999961853027)
Descriptors: MW 489.58, ALogP 2.55, HBA 8, HBD 1, PSA 98.58, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KMCIQFWUAHRWSM-OLLPCQKTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins in presence of 10% FBS by pathhunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1362.73
Compound (SMILES): CSc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N)cc1
InChIKey: UKAJXNJORCTNKQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 2409 nM (pChEMBL 5.619999885559082)
Descriptors: MW 317.38, ALogP 0.65, HBA 7, HBD 5, PSA 156.79, QED 0.32
Compound (SMILES): NC(=S)c1cccc(-c2cccc3[nH]c(CNCCCO)cc23)c1
InChIKey: CGEMRADJBPGJQL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.46, ALogP 2.94, HBA 3, HBD 4, PSA 74.07, QED 0.39
Compound (SMILES): CC(=O)O.CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CKYWNRCVXVUGBL-UQKRIMTDSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.46, ALogP 0.79, HBA 4, HBD 3, PSA 116.35, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: DTNHJAYYUVQYGI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 25.17 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.52, ALogP 4.97, HBA 7, HBD 2, PSA 115.85, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VIPRGSLECBMCOO-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 326.36, ALogP 1.14, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N)cc5)c4n3)cc2Cl)CC1
InChIKey: PZSIGYYNTBEPTC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.95, ALogP 2.91, HBA 9, HBD 2, PSA 105.2, QED 0.45
Compound (SMILES): O=C(N[C@H]1CC[C@@H](c2ccccc2)CC1)c1[nH]c(=O)n(CCO)c(=O)c1O
InChIKey: GEJNVUJAURDCAY-OKILXGFUSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.41, ALogP 0.69, HBA 6, HBD 4, PSA 124.42, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)O)cc2)cc1
InChIKey: FXNSAILOHYPYRO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 420.42, ALogP 3.6, HBA 5, HBD 4, PSA 127.17, QED 0.48
Compound (SMILES): CCn1cc2cc(-c3ccc(C4CC(c5c(-c6ccccc6)c6cc(Cl)ccc6[nH]c5=O)=NN4C(=O)CCC(=O)O)cc3)ccc2n1
InChIKey: QQTUCSCYSCUQLX-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 644.13, ALogP 7.43, HBA 6, HBD 2, PSA 120.65, QED 0.18
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC#N)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: IMPMDBXGRXALBU-AKCAUMLOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.63, ALogP 2.8, HBA 5, HBD 3, PSA 128.32, QED 0.51
Compound (SMILES): O=C(Cn1nnnc1COc1ccccc1Cl)NNC(=O)Nc1ccc(Cl)cc1
InChIKey: ZWKKYQAZABDTRS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 436.26, ALogP 2.41, HBA 7, HBD 3, PSA 123.06, QED 0.51
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](c2cn(Cc3ccc(COc4ccc(C(=O)c5ccccc5)cc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: GXQNYHSWINWJPX-BDRYGRRRSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of MraY in Bacillus subtilis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 742.74, ALogP -0.23, HBA 16, HBD 6, PSA 246.5, QED 0.09
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1cnc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIKey: RSBRJNASPIIEKH-VOGSPBGVSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.42, ALogP 3.57, HBA 6, HBD 2, PSA 109.58, QED 0.54
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: WBRXKXFSWKFCAM-LFYBBSHMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 282.34, ALogP 4.08, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)C1=O
InChIKey: NPEOUSXMZLERKB-NFYOKNMDSA-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 = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 2488.9
Compound (SMILES): CCc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIKey: VWNJODMDPAJGQV-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.43, ALogP 4.1, HBA 5, HBD 2, PSA 97.11, QED 0.57
Compound (SMILES): FC(F)(F)C(Cc1ccccc1)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: RZKZFFWUWPPNTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.39, ALogP 4.67, HBA 5, HBD 1, PSA 63.59, QED 0.53
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc1-c1ccc2c(c1)OCCNC2=O
InChIKey: SCSPWEAMBNYQDH-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 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 450.52, ALogP 2.56, HBA 6, HBD 3, PSA 123.41, QED 0.55
Compound (SMILES): Cc1nn(C)cc1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)nc1
InChIKey: LFGKFGRTXYUMGM-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 310.36, ALogP 1.08, HBA 6, HBD 1, PSA 86.84, QED 0.86
Compound (SMILES): [2H]C([2H])([2H])N(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: IFTJEMBCNXZLST-FIBGUPNXSA-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 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(OC)cc1
InChIKey: YKNWVPWZLWGEGB-SHQCLWGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 360.48, ALogP 3.03, HBA 4, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): O=C(O)CNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: RLJQRTCLPFKYPQ-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 416.53, ALogP 2.67, HBA 7, HBD 4, PSA 103.35, QED 0.44