lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1snnc1C(=O)NC1CCCc2ccccc21)c1cncc(C(F)(F)F)c1
InChIKey: UABNKKRQUGBGTL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.44, ALogP 4.01, HBA 6, HBD 2, PSA 96.87, QED 0.63
Compound (SMILES): C[C@]1(O)C[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2COC3)C1
InChIKey: DJFUDVJAHFSOIL-RKQQLJTISA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in Il-1beta production preincubated for 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.35, ALogP 3.22, HBA 6, HBD 3, PSA 87.5, QED 0.76
Compound (SMILES): O=C(CCCCCCNC(=O)C(Cl)Cl)Nc1ccc([As]2SCCCS2)cc1
InChIKey: JXZGPGWWEXYYKE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 511.37
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
InChIKey: HVGPBVPBRHMVEH-KZYBZABDSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1443.16
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1ccc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: MXAVBYFHPDERQA-IBGZPJMESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 529.36, ALogP 4.23, HBA 7, HBD 2, PSA 124.9, QED 0.37
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4sc(C5CCN(S(=O)(=O)CC)CC5)nc4-c4ccc(F)cc4)n3)cc2)CC1
InChIKey: CKUWPLKWOAFCGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 635.84, ALogP 5.82, HBA 9, HBD 1, PSA 94.56, QED 0.25
Compound (SMILES): Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: FNQMRVUPQNYGRP-VWLOTQADSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-treated human THP-1 cells assessed as inhibition of ATP-stimulated IL-1beta release at 1 uM incubated for 30 mins followed by ATP stimulation for 1 hr by ELISA method
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 491.61, ALogP 3.48, HBA 5, HBD 4, PSA 121.52, QED 0.38
Compound (SMILES): CN(C)[C@H](CNC(=O)[C@@H]1C[C@@]1(C)c1ccccc1)Cc1ccc(O)cc1
InChIKey: OHCSLZBJYLQKQX-VCOUNFBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 352.48, ALogP 2.96, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2ccc(F)c(F)c2)CC1
InChIKey: CEAXRQFYPGSWOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 610.45, ALogP 5.91, HBA 7, HBD 1, PSA 101.82, QED 0.25
Compound (SMILES): N#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: QUAMEPWGALLEMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 446.41, ALogP 4.14, HBA 7, HBD 1, PSA 88.65, QED 0.59
Compound (SMILES): COCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccccc1
InChIKey: BGMYFXWMIMLVCJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 19.24 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.4, ALogP 3.09, HBA 4, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): C[C@](O)(Cn1cc(C=O)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: FMBKSXUQVLOBBT-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 434.35, ALogP 3.27, HBA 6, HBD 2, PSA 108.01, QED 0.47
Compound (SMILES): O=C(O)C1=CN(CC/C=C/c2ccccc2-c2ccccc2)CCC1
InChIKey: VOVIREXTTWWVLT-WUXMJOGZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]-GABA uptake
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 333.43, ALogP 4.82, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCC4CCCC4)CC[C@H]3[C@H]12
InChIKey: XMSNDOKORRCPDY-NVHREJONSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 502.74, ALogP 5.96, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(S(=O)(=O)C(C)C)c2n1
InChIKey: AZEPRGUADGTDNI-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 486.62, ALogP 3.48, HBA 10, HBD 1, PSA 102.24, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C(C2=O)C2(C)C(=O)C3(C)C(c3ccccc3)=C2c2ccccc2)CC1
InChIKey: UIUZCPPYQICTIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Sprague-Dawley rat hippocampal membrane 5-HT1A receptor assessed as stimulation of [35S]GTPgammaS binding measured after 90 mins by scintillation counter analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 603.76, ALogP 5.42, HBA 6, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): CCCCCCNc1ccc(-c2cccs2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: RFILLUXXOYWRMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 436.67, ALogP 7.11, HBA 3, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): Nc1ccc2ccc(OCCOCCOCCOCCOCCOCCOc3ccc4ccc(N)nc4c3)cc2n1
InChIKey: XLOHJOZEFZYCNO-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 566.66, ALogP 3.49, HBA 11, HBD 2, PSA 142.43, QED 0.15
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1ccccc1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: BDWVFILJBQKRFC-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.44, ALogP 4.93, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: ZJVGZWWTWGRGFK-DHDCSXOGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)C(=O)C1
InChIKey: MHMPZSOMHQSWEN-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.51, ALogP 1.73, HBA 8, HBD 2, PSA 130.75, QED 0.58
Compound (SMILES): CCOC(=O)c1nc(NCCc2ccsc2)c2c(C)noc2n1
InChIKey: OYUYYGHWAPEQCN-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 332.38, ALogP 2.82, HBA 8, HBD 1, PSA 90.14, QED 0.69
Compound (SMILES): O=C(NCCCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: PPEZNNTYFJFRGE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.64, ALogP 4.57, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): COC1CC(Nc2nc(NC[C@H](N)c3ccccc3)nc3c2cnn3C)C1
InChIKey: RAFYXCYDQAJQIB-XUJLQICISA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.46, ALogP 2.06, HBA 8, HBD 3, PSA 102.91, QED 0.59
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(C(=O)NO)c3)s2)n1
InChIKey: VNEPDHLFWWAISE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 429.53, ALogP 2.99, HBA 8, HBD 3, PSA 117.1, QED 0.23
Compound (SMILES): Cn1ccc(CNc2nc(N)nc3nc(-c4cc[nH]n4)ccc23)n1
InChIKey: NAANRKQCUPNJHU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 321.35, ALogP 1.34, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(N3N=C(c4ccccc4)/C(=N/Nc4ccccc4)C3=O)cc2)CC1
InChIKey: NXVZVYHGUMZAHM-QVTSOHHYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.6, ALogP 4.07, HBA 6, HBD 1, PSA 80.61, QED 0.52
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1cnc(N)nc1
InChIKey: AZVHKEQXUVVTAP-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.71, ALogP 4.44, HBA 9, HBD 3, PSA 159.73, QED 0.25
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OC2CCCCC2)c1Cl)C(=O)OC1CCCCC1
InChIKey: QYKVGDGPGLXGKS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.92, ALogP 4.99, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc3c4c([nH]c3c2)[C@H](CC(C)C)N2C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]2C4)cc1
InChIKey: NGWICNINPYHPJO-URORMMCBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 609.75, ALogP 4.7, HBA 7, HBD 2, PSA 134.87, QED 0.28
Compound (SMILES): C=CCN(CCc1ccc(OC)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: BOVLEMBWXGRFGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 5.51, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1cc(-c2cc(F)cc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: CRHYKOKAOCFFLD-JTQLQIEISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.34, ALogP 2.97, HBA 4, HBD 2, PSA 83.54, QED 0.58
Compound (SMILES): N#Cc1ccc(COc2cccc(O[C@H]3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)C3)n2)c(F)c1
InChIKey: XBLVISFBWQMWPX-GOTSBHOMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 557.58, ALogP 4.16, HBA 9, HBD 1, PSA 122.73, QED 0.31
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cn(CCCOS(=O)(=O)c4ccc(C)cc4)nn3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: LSMXFFSUJBAJGI-IUBULWHHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 838.98, ALogP 3.25, HBA 15, HBD 4, PSA 240.36, QED 0.1
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(Cl)cc2)s1
InChIKey: LPOMOQDJBQTHGF-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 incubated for 1 hr in presence of NADPH by microplate reader analysis
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 541.04, ALogP 3.77, HBA 10, HBD 4, PSA 150.45, QED 0.07
Compound (SMILES): O=C(Cn1c(=S)[nH]c2ccccc21)Nc1ccccc1
InChIKey: ULMBUCNKJDIBOA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 283.36, ALogP 3.34, HBA 3, HBD 2, PSA 49.82, QED 0.72
Compound (SMILES): Cn1ncc2c(Nc3cc(F)cc(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: MLDMJMHCRMZFLO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.29, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc2oc(-c3ccc(F)cc3)cc2c1
InChIKey: ICKDSWBTYFRFBJ-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.3, HBA 3, HBD 1, PSA 59.47, QED 0.8
Compound (SMILES): Cc1conc1NC(=O)N[C@@H]1CCN(c2ccc3ncc(-c4ccccn4)n3n2)C1
InChIKey: UOWCNQWYMMKNHJ-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.43, ALogP 2.49, HBA 8, HBD 2, PSA 113.48, QED 0.54
Compound (SMILES): Cc1nc(OC(F)F)ccc1C(C)N1CCc2c(C#N)c(Cl)nc(NCC#N)c2C1
InChIKey: ROHREYIOOKLOGX-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of recombinant human SLC13A5 in HEK293T cells
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.86, ALogP 3.97, HBA 7, HBD 1, PSA 97.86, QED 0.54
Compound (SMILES): CN(C)CCNCc1cc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)ccc1F
InChIKey: HAEUZCCQUNTMLI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 432.55, ALogP 4.05, HBA 5, HBD 2, PSA 60.08, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-c2cn(-c3ccc4c(c3)B(O)OC4)nn2)c1
InChIKey: LIYTWZDPIGJWAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 504.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.1
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)n1cc2c3c(c(C)cc(O)c3c1=O)C1=C(C2=O)[C@]23COC(=O)c4c(O)cc(C)c(c42)C(=O)[C@H]1[C@@H]3OC(C)=O
InChIKey: OXVDFAMPDSIMSG-DVNKZJOCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 689.67, ALogP 4.19, HBA 12, HBD 2, PSA 175.5, QED 0.22
Compound (SMILES): CCC(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)c1
InChIKey: JENKZNPGAZCACK-RYUDHWBXSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 transfected in MDCK cells assessed as reduction in [14C]glutamate uptake
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.31, ALogP 0.42, HBA 5, HBD 4, PSA 138.95, QED 0.55
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4Cc4cccnc4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: BNODWXYYLLHHLW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.5, ALogP 5.71, HBA 6, HBD 0, PSA 72.32, QED 0.34
Compound (SMILES): CC(C)c1ccccc1C(c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: CMCSGERBZANJFY-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 > 48800 nM (pChEMBL 4.311999797821045)
Descriptors: MW 422.98, ALogP 6.51, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1C3
InChIKey: YIKKXYNIQZMJPL-VABKMULXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 447.54, ALogP 3.46, HBA 4, HBD 3, PSA 94.66, QED 0.56
Compound (SMILES): Nc1ccc2cc(OCc3cn(CCOCCn4cc(COc5ccc6nc(N)ccc6c5)nn4)nn3)ccc2n1
InChIKey: KWWNKYLRNYNSPX-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 552.6, ALogP 3.01, HBA 13, HBD 2, PSA 166.93, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(Nc3nc(C)cs3)c2)cc1
InChIKey: OZVLGURMXXHGGX-IOWSJCHKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 636.84, ALogP 5.56, HBA 8, HBD 3, PSA 120.86, QED 0.17
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4nc(C)c(=O)[nH]c4c3)CC2)c(Cl)n1
InChIKey: KDWSEEKYETWQOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement of Olaparib-BDY FL from PARP1 (unknown origin) incubated for 4 hrs by FP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.9, ALogP 2.1, HBA 6, HBD 2, PSA 94.22, QED 0.6
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCCCC3)cc12
InChIKey: SVFHMJGZJXLEIF-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 229.28, ALogP 1.91, HBA 3, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): O=C1NC(NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VCTLOEWZYIGVBO-BNNQUZSASA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.47, ALogP 3.96, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCc1ccc(C(F)(F)F)cc1
InChIKey: JUIIKCVXDUPZBI-RBSFLKMASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 333.35, ALogP 1.43, HBA 4, HBD 3, PSA 63.93, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2N)cc1
InChIKey: RZVCBSGZKOFRJK-UFFVCSGVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.45, ALogP 0.87, HBA 8, HBD 3, PSA 154.69, QED 0.4
Compound (SMILES): CC(=N)NCCCC[C@H](N)C(O)CO
InChIKey: SWFGZPKOOOLHNM-IENPIDJESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 203.29, ALogP -0.58, HBA 4, HBD 5, PSA 102.36, QED 0.22
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)C1CCCN1C(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: MGSFBHACTDMMPW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.27, ALogP 4.52, HBA 4, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): C[C@@H](OC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: NYJHYCNQSAJXIQ-QAPCUYQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCCc2ccccc21
InChIKey: DPFUQJQANIXWDN-WIOPSUGQSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 633.65, ALogP 5.24, HBA 5, HBD 3, PSA 127.25, QED 0.32
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: STLDJCSZWLWVMZ-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 115.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 536.64, ALogP 4.45, HBA 8, HBD 2, PSA 101.98, QED 0.34
Compound (SMILES): COc1ncnc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)c1F
InChIKey: JDXLOKNEJMLLMR-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1-375) incubated for 30 mins by ADP Glo enzymatic assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.43, ALogP 2.76, HBA 7, HBD 0, PSA 91.58, QED 0.74
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3c(c2)CCO3)s1
InChIKey: RZZAJMFYTCKPFV-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.42, ALogP 3.1, HBA 7, HBD 1, PSA 86.23, QED 0.76
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: QTMYFSCQEGCHIT-LFIBNONCSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 316.36, ALogP 3.77, HBA 4, HBD 0, PSA 55.02, QED 0.42
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(Br)c(Br)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: CFNDAYMDEOIFRI-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.1, ALogP 3.61, HBA 6, HBD 2, PSA 120.9, QED 0.58
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)n[nH]1
InChIKey: NMSRWUTUNJWEIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 792.85, ALogP 4.45, HBA 13, HBD 4, PSA 186.37, QED 0.15
Compound (SMILES): COc1ccc2occ(C(=O)Nc3ccc(C)c(C)c3)c(=O)c2c1
InChIKey: APTATTJAASBNSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 323.35, ALogP 3.67, HBA 4, HBD 1, PSA 68.54, QED 0.8
Compound (SMILES): CN(C(=O)CNc1nc(C(F)(F)F)cc(C(F)(F)F)c1C#N)c1ccc(F)cc1
InChIKey: OJBSHNDERMZPAL-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ PD (unknown origin) (1819 to 2590 residues) by fluorescence based analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 420.29, ALogP 4.2, HBA 4, HBD 1, PSA 69.02, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cnc(OC3CCOCC3)nc2)CC1
InChIKey: UGSFHZPFCJNXDE-DUXPYHPUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 502.47, ALogP 2.35, HBA 8, HBD 0, PSA 103.32, QED 0.57
Compound (SMILES): NC(=O)CCn1cc(-c2ccc3ncnc(Nc4ccc(F)c(O)c4)c3c2)nn1
InChIKey: VCBAAPOFZFWPPT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 in the presence of ATP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.38, ALogP 2.35, HBA 8, HBD 3, PSA 131.84, QED 0.46
Compound (SMILES): c1ccc(Oc2cccc(OCC3CCN(Cc4ccc(N5CCOCC5)cc4)CC3)c2)cc1
InChIKey: QRSIBVGVNIYOFX-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.6, ALogP 5.61, HBA 5, HBD 0, PSA 34.17, QED 0.44
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: OVZXUGCOPDRTLO-PPZXLFTNSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1792.18
Compound (SMILES): Cc1ccccc1Cn1ccc(-c2cc(-c3cccc(C#N)c3C)nc(N)n2)cc1=O
InChIKey: VUGDBUOJDKTRDT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.48, ALogP 4.09, HBA 6, HBD 1, PSA 97.59, QED 0.55
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NCCCCCCC(=O)NO)c12
InChIKey: BHJOJVLBZYUYGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.54, ALogP 4.57, HBA 8, HBD 4, PSA 138.19, QED 0.15
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(CC(=O)Nc1ccc(/C=C/C(=O)NO)cc1)CC3
InChIKey: XULYKAVVLAQSHG-RUDMXATFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.45, ALogP 2.96, HBA 6, HBD 3, PSA 104.04, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)c(F)c1
InChIKey: XNNKQIKXVFRLSK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 452.53, ALogP 5.38, HBA 3, HBD 2, PSA 85.91, QED 0.44
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(Cl)c(Cl)c1
InChIKey: GINMVHRTUVVUGZ-VXGBXAGGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 328.16, ALogP 4.64, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): COc1cc2c(C(=O)N3CCC(C)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: XSSKICRKPMICFE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.55, ALogP 3.95, HBA 6, HBD 0, PSA 64.01, QED 0.59
Compound (SMILES): CC1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: MKYGKUKNGQRESX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 325.37, ALogP 4.76, HBA 1, HBD 3, PSA 60.68, QED 0.38
Compound (SMILES): COc1cc(-c2cccc3[nH]cnc23)cc(OC)c1OC
InChIKey: CFBBPURQTGNHSQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): CC#CC(=O)NC12CC(NC3=C(Cl)C(=O)c4ncccc4C3=O)(C1)C2
InChIKey: XLARJZRINWFNRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.78, ALogP 1.32, HBA 5, HBD 2, PSA 88.16, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCCCC3)n2)c1
InChIKey: TVBMTBFUERRQCK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 482.43, ALogP 6.39, HBA 6, HBD 2, PSA 65.97, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: IWBGWMGGKZBJJF-QQHYOGHPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 2604 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1830.21
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(NC(=O)OC(C)(C)C)c4)c3c2)cc1
InChIKey: RZKQAKIHWOGODV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 514.63, ALogP 5.72, HBA 6, HBD 3, PSA 100.52, QED 0.29
Compound (SMILES): C=C(F)C(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIKey: IGGFFVVFDCJGHV-WOJBJXKFSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to human recombinant N-terminal His-tagged TEAD1 (residues 209 to 424) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 461.42, ALogP 3.81, HBA 6, HBD 0, PSA 73.14, QED 0.41
Compound (SMILES): CC1(C)C(/C=C2/C(=O)C(/C=C3\N(CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c4ccccc4C3(C)C)=C2[O-])=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c2ccccc21
InChIKey: GKPKXKDAWHWGRK-ITMZJIMRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 1227.38
Compound (SMILES): CCCCCNc1ccc(-c2cccs2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WSSNNZIPVJRYCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.64, ALogP 6.72, HBA 3, HBD 2, PSA 41.13, QED 0.46
Compound (SMILES): COc1cc(OC)c(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)O2)cc1OC
InChIKey: UWPJANIOFXYDOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 357.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 420.44, ALogP 1.95, HBA 8, HBD 2, PSA 126.18, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: QIFIZSZQSMKARS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.44, ALogP 4.04, HBA 5, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)c1
InChIKey: VVQBQYWERJBRNS-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.8, ALogP 3.87, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(c1ccccc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: SWXBTIMUJGZFCF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 419.51, ALogP 3.8, HBA 5, HBD 1, PSA 74.65, QED 0.55
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CC1
InChIKey: ZPLBUORVEFCAOF-GJZGRUSLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 354.41, ALogP 0.59, HBA 4, HBD 2, PSA 116.29, QED 0.78
Compound (SMILES): O=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)Nc1ncc(F)cn1
InChIKey: OBLFWVXSHMOBKH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 405.23, ALogP 2.5, HBA 4, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3cccc(Cc4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: ITMUPTQJUPTTPU-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 477.09, ALogP 7.07, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): N#Cc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4sccn34)nn2)cc1
InChIKey: FWCFEZXIBQLREG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.9, ALogP 4.89, HBA 7, HBD 0, PSA 71.8, QED 0.42
Compound (SMILES): NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIKey: MDIKJIFCQAJLPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to NSD2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 583.69, ALogP 4.32, HBA 6, HBD 4, PSA 142.86, QED 0.22
Compound (SMILES): C[N+](C)(C)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.[I-]
InChIKey: RWFITUVOWOLVPA-YCBFMBTMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.59, ALogP 4.39, HBA 4, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): CN(C)C1CCN(CC#Cc2nn(C3CCCC3)c3nc(NCc4ccccc4)ncc23)C1
InChIKey: VIOBPVPCTBOXAF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) BY FRET based Z-LYTE ratiometric kinase assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.6, ALogP 3.54, HBA 7, HBD 1, PSA 62.11, QED 0.59