lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1
InChIKey: BWXODPLGAWXEHF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.96, HBA 2, HBD 3, PSA 56.92, QED 0.47
Compound (SMILES): CCNc1nc(N)nc2ncn(Cc3ccc(CO)cc3OC)c12
InChIKey: CBPJAVTYQYKZMD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 3836 nM (pChEMBL 5.420000076293945)
Descriptors: MW 328.38, ALogP 1.39, HBA 8, HBD 3, PSA 111.11, QED 0.63
Compound (SMILES): CN(C)CCC[Se]c1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIKey: OLFDNCRQUIKEDM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 40 mins in presence of ATP by Kinase-Lumi kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.51
Compound (SMILES): N#Cc1cnn2c(NC3COC3)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: HQRMYMVJYPDYLU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.38, ALogP 1.74, HBA 10, HBD 2, PSA 117.98, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn(C)c(=O)c4)c(C)c3)c3c(N)ncnc32)C1
InChIKey: LJNWAUWUNAYLHU-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.55, ALogP 3.22, HBA 9, HBD 1, PSA 121.16, QED 0.43
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc(-c5ccccc5)cc4)s3)cc2)S1
InChIKey: OVTRVVHPNWHJEO-STZFKDTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 530.66, ALogP 6.07, HBA 8, HBD 2, PSA 101.05, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(F)c(C#N)c4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: WBWWKUSSWUVYOO-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 524.56, ALogP 5.86, HBA 6, HBD 1, PSA 88.01, QED 0.29
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)c12
InChIKey: VBXRREYHNWSZHB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 377.4, ALogP 3.32, HBA 5, HBD 2, PSA 92.37, QED 0.71
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccc(OC)cc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: CTYJXHSRLCXUAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 1272.35
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: UBDVHFVASYNVMS-GHXNOFRVSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.26, ALogP 2.52, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): Clc1ccc2c(c1)C(c1c[nH]cn1)=CCO2
InChIKey: IUZBOZKRIASREC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 899.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 232.67, ALogP 2.89, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): CN1CC(C)(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: DHCCENVMWQKDAG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 351.37, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): NCCC#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12
InChIKey: YNXHFHMEMPWAEE-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 406.03 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.44, ALogP 2.53, HBA 5, HBD 2, PSA 76.4, QED 0.67
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O
InChIKey: XRFGLLXMTCHLDI-NRUUGDAUSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 448.44, ALogP -2.37, HBA 9, HBD 6, PSA 224.97, QED 0.21
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: UWKJXDSZQTXARH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 407.48, ALogP 4.28, HBA 5, HBD 1, PSA 71.01, QED 0.55
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(Cl)cc3)ncc21
InChIKey: STNHRFUPRYCOOY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 342.83, ALogP 4.25, HBA 5, HBD 1, PSA 51.85, QED 0.77
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCO)cc1C2=O
InChIKey: XMLWUZJSOFUJFG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 306.3, ALogP 0.54, HBA 7, HBD 2, PSA 109.5, QED 0.73
Compound (SMILES): CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: WIEYSVJHCLJOJT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Enzyme Inhibition Assay: The enzyme inhibition assays were performed using the luminometric methodology of kinase-Glo. The recombinant human GSK3 enzyme (catalogue no. 14-306) was acquired from Upstate (Dundee, UK). The prephosphorylated polypeptide was synthesised by American Peptide Inc. (Sunnyvale, Calif.). The luminescent kinase kit (catalogue no. V6711) was obtained from Promega. The ATP and the other reagents were purchased from Sigma-Aldrich (St. Louis, Mo.).The assays were performed in buffer using 96-well plates. 10.mu.l of the compound to be assayed (dissolved in DMSO at a concentration of 1 mM, and, in turn, dissolved in buffer to the concentration necessary for the experiment) and 10.mu.l (20 ng) of the enzyme are added to each well, followed by 20.mu.l of buffer containing 25.mu.M of the substrate and 1.mu.M of ATP. The final concentration of DMSO in the experiment did not exceed 1%. Following a half-hour incubation at 30.degree. C., the enzymatic reaction is stopped with 40.mu.l of the kinase-Glo reagent. The luminescence is measured after ten minutes, using a POLARstar Optima multimode reader. The activity is proportional to the difference between the total ATP and the ATP consumed. The inhibitory activities were calculated as a function of the maximum activity, measured in the absence of inhibitor.
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.59, ALogP 4.8, HBA 5, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccccc1
InChIKey: WCRQZXAGWHEAIV-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 273.73, ALogP 2.57, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CN(C)CC[Se]c1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIKey: GIDGFVITTWSOCO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 40 mins in presence of ATP by Kinase-Lumi kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 515.48
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RSHIHTOCBJCFPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 642.51, ALogP 6.6, HBA 7, HBD 3, PSA 105.12, QED 0.13
Compound (SMILES): COc1ccccc1[C@H]1CC[C@@H](N2CCN(c3cccnc3)CC2)CC1
InChIKey: VYZYMNCYVICJSV-KDURUIRLSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): Cc1c[nH]nc1Nc1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: BRMJZZRRPXMLCT-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.49, ALogP 1.51, HBA 8, HBD 2, PSA 113.1, QED 0.79
Compound (SMILES): CCn1cc(-c2ccc(F)nc2)c2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc21
InChIKey: MGRIQCUKPKXWGH-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 514.56, ALogP 5.87, HBA 6, HBD 1, PSA 77.11, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3ncnn23)cc1
InChIKey: UHGNBAMTMHRZBM-WOJBJXKFSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.53, ALogP 4.35, HBA 8, HBD 0, PSA 94.74, QED 0.31
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(C(=O)N2CCC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)CC2)cc1
InChIKey: GTSQTEZONHOFGG-ZPGRZCPFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 735.88, ALogP 3.88, HBA 9, HBD 5, PSA 164.3, QED 0.1
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3ncoc23)cc1
InChIKey: NGZAKEMBBVHPAX-NHCUHLMSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 508.53, ALogP 5.45, HBA 7, HBD 0, PSA 90.58, QED 0.28
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(NC2CCC(=O)NC2)n1
InChIKey: FHDFZZHXMTUWSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 615.12, ALogP 5.94, HBA 8, HBD 3, PSA 135.2, QED 0.2
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(C(N)=O)cc2)n(C)c1=O
InChIKey: YIDVFVNHKLSRHO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 471.52, ALogP 1.72, HBA 8, HBD 3, PSA 132.73, QED 0.33
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCC1)[C@@H](C)O)C(N)=O
InChIKey: MCRYLPSBKXNDLC-QGTQIDPLSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 739.78, ALogP -3.44, HBA 12, HBD 9, PSA 318.59, QED 0.03
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: MWPGTXYHAVWDLC-LJQANCHMSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 > 30100 nM (pChEMBL 4.520999908447266)
Descriptors: MW 484.41, ALogP 3.88, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: PHGJFRZFUQYATI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.45, ALogP 4.56, HBA 4, HBD 3, PSA 100.06, QED 0.34
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1
InChIKey: ZETMUIIASRIGER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 428.58, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cc(O)ccc3O)[nH]n2)cc1
InChIKey: OWOQCDALKWFXML-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) aggregation inhibition ratio by measuring relative fluorescence intensity measured after 3 days by ThT F1 based assay relative to control
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 309.33, ALogP 3.05, HBA 4, HBD 4, PSA 98.24, QED 0.44
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCN(C3CCCC3)CC2)c2ccccc12
InChIKey: ANQRKNCAVXXOTC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.58, ALogP 3.83, HBA 8, HBD 1, PSA 93.17, QED 0.49
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: HHAPAAFKKUAWAI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 352.44, ALogP 3.91, HBA 6, HBD 1, PSA 61.08, QED 0.77
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(C#N)c3)ncc21
InChIKey: VFYVDJWYYVNIBX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 333.39, ALogP 3.47, HBA 6, HBD 1, PSA 75.64, QED 0.8
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(N(C)C)c4)CC3)c12
InChIKey: WNJHZIAEDRPGFZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 376.46, ALogP 3.65, HBA 4, HBD 2, PSA 77.15, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: GHKNITBSUKTBIO-ZKUUFLNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 972.24, ALogP 2.99, HBA 10, HBD 8, PSA 255.31, QED 0.05
Compound (SMILES): Nc1cc(=O)[nH]c(=S)n1CCc1ccccc1
InChIKey: BYKIKPOWQPJKOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Antagonist activity at human MT1 receptor by BRET assay
Measurement: EC50 = 4265 nM (pChEMBL 5.369999885559082)
Descriptors: MW 247.32, ALogP 1.73, HBA 4, HBD 2, PSA 63.81, QED 0.81
Compound (SMILES): O=c1c2nn(CC(F)(F)F)cc2c2ccc(Cl)cc2n1-c1cccnc1
InChIKey: UPZZPSHTHNLDBW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 378.74, ALogP 3.95, HBA 5, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CC(F)(F)C4)n(C)n3)n2)c1
InChIKey: WWIUDNDAUFDMEU-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 455.51, ALogP 3.31, HBA 7, HBD 2, PSA 87.97, QED 0.57
Compound (SMILES): CC(=O)N1CC(C)(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: XIENCLFCYWFWJB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.38, ALogP 3.69, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CCOc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: HKYIOJBRGZPVCL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.47, ALogP 4.3, HBA 6, HBD 1, PSA 61.08, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(N5CCN(C)CC5)cc4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: PLBGILWOPVKPTB-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 579.71, ALogP 5.6, HBA 7, HBD 1, PSA 70.7, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCCNc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: MBGIIZOATMFMHD-YRODEZRTSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.41, ALogP 3.36, HBA 5, HBD 1, PSA 52.83, QED 0.71
Compound (SMILES): CCCc1cc2ccccc2c2c1OP(=O)(O)Oc1c(CCC)cc3ccccc3c1-2
InChIKey: KLPONTZJGJQVGB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.46, ALogP 7.44, HBA 3, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3Cl)ncc21
InChIKey: XKNMREQQNZWUHD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 342.83, ALogP 4.25, HBA 5, HBD 1, PSA 51.85, QED 0.77
Compound (SMILES): CC(C)n1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: QGDXRFMUFQUIQB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.3, ALogP 3.45, HBA 5, HBD 1, PSA 92.05, QED 0.8
Compound (SMILES): CN(C)c1ccnc(CNCCSC2c3ccccc3C=Cc3ccccc32)c1
InChIKey: NUQDHVIKMAWDND-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.58, ALogP 5.24, HBA 4, HBD 1, PSA 28.16, QED 0.55
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)ccc1OCc1ccc(C)cc1
InChIKey: RFUNNAWGSBMBCL-UCQKPKSFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by luciferase reporter gene assay
Measurement: EC50 = 40930 nM (pChEMBL 4.389999866485596)
Descriptors: MW 509.61, ALogP 4.31, HBA 7, HBD 2, PSA 120.08, QED 0.46
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CN(Cc2ccccc2)C3)c1
InChIKey: HNTCYKMIZDKUDF-HDICACEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 41.26 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.4, ALogP 3.25, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): Cc1c(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cccc1C(=O)NCCO
InChIKey: SXAOESAPPDWTLZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 429.44, ALogP 4.47, HBA 4, HBD 3, PSA 74.25, QED 0.52
Compound (SMILES): COc1cc(OC)cc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)c1
InChIKey: LKGSFQYYLQQZOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.45, ALogP 3.69, HBA 8, HBD 2, PSA 102.69, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CC1CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: WJRHCGMTZCQBTJ-NGSHPTGOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 506.6, ALogP 1.13, HBA 5, HBD 4, PSA 141.83, QED 0.38
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)on1
InChIKey: OHUSKODDCGFOMQ-QJXQVQFTSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.61, ALogP 2.56, HBA 6, HBD 3, PSA 138.76, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: XWAIYDGUZKUVBC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 497.39, ALogP 3.92, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: AFJGGZNITGUTBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 147.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 751.3, ALogP 10.09, HBA 9, HBD 2, PSA 95.99, QED 0.08
Compound (SMILES): CN1CCC[C@H](OC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)C1.O=CO.O=CO
InChIKey: PLJSVAFLQNCQEC-DCWMYFIGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 734.85, ALogP 4.13, HBA 10, HBD 6, PSA 173.45, QED 0.07
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4cc5ccccc5s4)ncnc32)cc1
InChIKey: VWRIGODGUPSDSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 411.49, ALogP 4.88, HBA 6, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): Cc1cccc(C(C)C)c1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: TXHNISDUXLZFPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 430.59, ALogP 6.07, HBA 3, HBD 0, PSA 36.69, QED 0.46
Compound (SMILES): CC(C)=CCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KFAWZPUNGGHZLF-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.54, HBA 7, HBD 2, PSA 89.64, QED 0.48
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCCN3CCN(C(=O)OC(C)(C)C)CC3)c(C)c1C2=O
InChIKey: BTFVUNQSVSYLBF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 344.15 nM (pChEMBL 6.460000038146973)
Descriptors: MW 486.53, ALogP 2.33, HBA 9, HBD 1, PSA 135.19, QED 0.54
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3)cc2C1=Cc1cnc[nH]1
InChIKey: FNMPWKXVKRPZPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 330.35, ALogP 3.15, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): Cc1c(O)cccc1N1CC(c2nc3ccccc3n2C)CC1=O
InChIKey: FEPWKDNPPMKRQW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 649.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 321.38, ALogP 3.11, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: RIXTWYREMSLNAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.98, ALogP 5.46, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3\C(=O)Nc4ccccc43)S2)cc1
InChIKey: QMJXAJVVIKYUSC-BUHFOSPRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 400.44, ALogP 1.55, HBA 6, HBD 3, PSA 130.72, QED 0.66
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)c1
InChIKey: PEXKBSSCTUNEBX-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1cc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[nH]c2cc1OC
InChIKey: MHFAWVHGIRXFHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.54, ALogP 4.22, HBA 4, HBD 2, PSA 66.59, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C3\C(=O)Nc4ccccc43)n2)cc1
InChIKey: BRLXYYPZEZQDPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity incubated for 30 mins by liquid scintillation method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 345.39, ALogP 3.45, HBA 6, HBD 2, PSA 90.17, QED 0.71
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(NC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIKey: GGBFYTVTJIZIOQ-HYGYTNKZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 636.18, ALogP 6.55, HBA 8, HBD 2, PSA 114.16, QED 0.19
Compound (SMILES): Cc1c(Nc2cc(Cc3ccccc3C(F)(F)F)ccn2)cccc1C(=O)NCCO
InChIKey: VAQDUUASAIBXIQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 429.44, ALogP 4.47, HBA 4, HBD 3, PSA 74.25, QED 0.52
Compound (SMILES): CCOC(=O)ONC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: DYUYEOLBKHZWEI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.35, ALogP 3.41, HBA 4, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): O=C1Nc2cccc(NC(=O)C3CCC(O)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: AJSUFOOAAWYHHH-YBEGLDIGSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 402.45, ALogP 3.55, HBA 4, HBD 4, PSA 107.11, QED 0.5
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5C6COCC56)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: MNJAKJYYSKNZAU-JRLAMPGQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 860.05, ALogP 8.4, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)S
InChIKey: GOHYVPNNCUBFIB-BXXSPATCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 526.66, ALogP 1.04, HBA 6, HBD 5, PSA 141.83, QED 0.31
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C
InChIKey: YIEKEILDJWQXRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.58, ALogP 6.16, HBA 7, HBD 1, PSA 91.68, QED 0.27
Compound (SMILES): C=CC(=O)N1C[C@@H](Oc2cc(Cl)c(F)cc2C#N)[C@H]1CCC
InChIKey: KWMKFNARUKLWKV-UKRRQHHQSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of human recombinant N-terminal his tagged Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) cells using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 322.77, ALogP 3.3, HBA 3, HBD 0, PSA 53.33, QED 0.78
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: DJAWLVNDAOBUCK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 492.58, ALogP 5.41, HBA 6, HBD 2, PSA 91.58, QED 0.17
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-n4cc[nH]c4=O)c3)nc12
InChIKey: KBOCKZUWUWTJKF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.39, ALogP 2.4, HBA 8, HBD 3, PSA 115.83, QED 0.5
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: MVHSLDBDBCMMLB-AEVBKVGZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 796.92, ALogP 5.31, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1ccccn1
InChIKey: BIEXVSDCBOPBDF-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 252.27, ALogP 2.58, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: FZQIDLWMPZESRJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 313.75, ALogP 2.65, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1-n1ccnc1
InChIKey: GTRZLUFIRILABB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.61, ALogP 3.48, HBA 10, HBD 2, PSA 114.5, QED 0.38
Compound (SMILES): COc1cccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: WWNQDFUWZOXZKE-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 458.52, ALogP 2.63, HBA 8, HBD 2, PSA 98.87, QED 0.39
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YIDXFDSHXVNPJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 580.61, ALogP 6.94, HBA 6, HBD 2, PSA 101.05, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
InChIKey: BXMCIYKHTDLJNI-IXDOHACOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.91, ALogP 1.47, HBA 4, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(OC)cc4)cs3)c(=O)oc12
InChIKey: MSDOAYTYSQZZOO-AFUMVMLFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.51, ALogP 5.16, HBA 8, HBD 1, PSA 85.95, QED 0.25
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: DHYHENKNGVNCNQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.46, ALogP 2.45, HBA 8, HBD 1, PSA 108.39, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccccc3)nn2)c(NS(=O)(=O)c2cccs2)c1
InChIKey: PCYZCMKSJNWGQE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 466.54, ALogP 4.27, HBA 7, HBD 2, PSA 110.28, QED 0.42
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(C(=O)NC2(C(=O)O[C@H]3CN4CCC3CC4)CCc3ccccc32)cc1
InChIKey: SZJLLCNMQGYKNV-ZKHKIMDNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki > 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 707.83, ALogP 3.28, HBA 9, HBD 6, PSA 173.09, QED 0.09
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCNCC1
InChIKey: OBZMCJVOIVEFDU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 2.95, HBA 6, HBD 3, PSA 97.44, QED 0.52
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cc(F)cc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: PTOSTMNUFDJIII-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 537.6, ALogP 4.88, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): CC(C)COc1cccc(C(O)(c2ccc(OC(F)(F)F)cc2)C2(C)CN(C)C2)c1
InChIKey: BIQCEEFTAMJLEU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.48, ALogP 4.81, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): c1ccc([C@H]2CC[C@H](N3CCN(Cc4ccncc4)CC3)CC2)cc1
InChIKey: PUQXWUWIQUIUSP-HZCBDIJESA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 335.5, ALogP 3.93, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Brc1cc2nc(N3CCNCC3)n(C3CCOCC3)c2cc1Br
InChIKey: AMSVHEMBEJKTMJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 165.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 444.17, ALogP 3.32, HBA 5, HBD 1, PSA 42.32, QED 0.77
Compound (SMILES): Cc1cc(OCCN(C)C)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: TYYHSNLZZBKWPU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.53, ALogP 3.84, HBA 7, HBD 1, PSA 64.32, QED 0.64
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCN(C)CC2)c(C)c1
InChIKey: XCPDUNHAEBGVOJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.48, ALogP 3.06, HBA 7, HBD 1, PSA 64.32, QED 0.75
Compound (SMILES): C=CS(=O)(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: HZCACNUXNXZZCO-RBISFHTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 497.62, ALogP 5.65, HBA 4, HBD 1, PSA 79.37, QED 0.32