lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2c(NCc3ccc(C(F)(F)F)cc3)nc(Cl)nc21
InChIKey: OCJUFNDXDHXTIL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 341.72, ALogP 3.65, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2cc(C(=O)c3cncnc3)cc3cccnc23)n1
InChIKey: MDNZTYQRDWFDBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 369.38, ALogP 3.21, HBA 6, HBD 1, PSA 97.73, QED 0.55
Compound (SMILES): COc1ccc(C2CCN(C(=O)Cc3ccccc3Cl)C2)cc1
InChIKey: UCTRIAJPESVHOK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.83, ALogP 3.91, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2
InChIKey: WBFWASSTCOJLCZ-PFONDFGASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4243.7 nM (pChEMBL 5.369999885559082)
Descriptors: MW 414.47, ALogP 1.86, HBA 6, HBD 3, PSA 130.72, QED 0.65
Compound (SMILES): Cc1coc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n1
InChIKey: MANCXBFBQYGYHX-SFHVURJKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.42, ALogP 3.46, HBA 5, HBD 2, PSA 93.46, QED 0.66
Compound (SMILES): COc1ccc(-c2nc(C(=O)NNC(=O)c3ccccn3)cs2)cc1OC
InChIKey: XPMSQBUCGTWOJT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 384.42, ALogP 2.3, HBA 7, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3Cl)CC2)ccc2c(C)cc(=O)oc12
InChIKey: MLBJSKCPQRFALF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.95, ALogP 4.55, HBA 6, HBD 0, PSA 62.99, QED 0.3
Compound (SMILES): O=c1oc(-c2c(F)cccc2F)nc2cnccc12
InChIKey: NFCYNQWUKMMMPK-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 260.2, ALogP 2.53, HBA 4, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): CCCN(CC)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1
InChIKey: YOTAAJBRJIGRET-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 326.44, ALogP 3.6, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): COc1cc(Cl)ccc1S(=O)(=O)Nc1cccnc1
InChIKey: BXKOKAQZNFCOLV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 298.75, ALogP 2.54, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): COCC(C)Oc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: HURASBAMXINLCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 547.62, ALogP 1.86, HBA 13, HBD 1, PSA 134.11, QED 0.29
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@](O)(C3CCCCC3)CC1)N2
InChIKey: JEMZAKZZKHRMHZ-OYRHEFFESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7 in human HeLa cells assessed as reduction in MCM2 phosphorylation at ser40 residues after 7 hrs by Western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.55, ALogP 4.18, HBA 5, HBD 4, PSA 90.04, QED 0.61
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)c1cccc(Cl)c1
InChIKey: QOSFYJKFEWQAMH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 76580 nM (pChEMBL 4.119999885559082)
Descriptors: MW 322.15, ALogP 3.78, HBA 4, HBD 0, PSA 52.21, QED 0.69
Compound (SMILES): CCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: KKAIOBSUMOSSIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 286.33, ALogP 0.89, HBA 5, HBD 2, PSA 76.02, QED 0.87
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCCc2ccccc21
InChIKey: TUHHRVOIMGMMSL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 285.77, ALogP 4.32, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\OCC(C)C)CN(CC(=O)Nc2cccc(C(=O)O)c2)C1=O
InChIKey: VNCUARDZIBTNPK-LJQANCHMSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.01, ALogP 3.26, HBA 6, HBD 3, PSA 129.56, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: XANQNIWCDZHTKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 4752 nM (pChEMBL 5.320000171661377)
Descriptors: MW 438.92, ALogP 2.97, HBA 6, HBD 2, PSA 118.12, QED 0.57
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cnccc32)C1
InChIKey: RFMOLOQORONTNN-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 474.95, ALogP 5.51, HBA 6, HBD 0, PSA 69.48, QED 0.34
Compound (SMILES): COCc1ccc(-c2ccc3nnc(C(N)=O)c(N[C@@H](C)C4CCOCC4)c3c2)cn1
InChIKey: PSRIRACJOYLJGU-AWEZNQCLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.5, ALogP 3.16, HBA 7, HBD 2, PSA 112.25, QED 0.6
Compound (SMILES): Clc1ccc(CCN2CCN(c3nsc4ccccc34)CC2)cc1Cl
InChIKey: IWHKEAOARZJLDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat brain synaptosomes assessed as reduction in [3H]-5-HT uptake measured after 15 mins by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.36, ALogP 4.97, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CC3)cc2)c2ccccc2n1
InChIKey: XZRVCLAKOFTHAA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.51, ALogP 2.83, HBA 6, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): CC1(C)CCC(=O)C2=C1OC1=C(C(=O)CCC1)C2c1cc2ccccc2n1Cc1ccccc1
InChIKey: IAKUQIHRCHTVLO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone-tagged ES2 from human recombinant ERalpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 451.57, ALogP 6.45, HBA 4, HBD 0, PSA 48.3, QED 0.46
Compound (SMILES): COC(=O)Cc1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
InChIKey: GFUKCIXVOZBJQK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at CMV-fused ERbeta-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 367.4, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.59
Compound (SMILES): Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: RQYDQAPLARKISN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 498.52, ALogP 3.41, HBA 10, HBD 3, PSA 136.77, QED 0.32
Compound (SMILES): CCc1cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIKey: UQLHGTDYVJSPSF-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 462.62, ALogP 4.54, HBA 7, HBD 1, PSA 75.42, QED 0.4
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCN)c1
InChIKey: DKUAXKVDMIDYOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 307.44, ALogP 2.16, HBA 4, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1OCOc1ccccc1/C=C1/SC(=S)NC1=O
InChIKey: XSKOUVCDGQTWBO-ZAGBYUSBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 486.62, ALogP 4.08, HBA 8, HBD 2, PSA 76.66, QED 0.36
Compound (SMILES): C=C1/C(=C\C=C(/CCCCCCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: PPRIVUKJJGEEPY-LAWCRIGYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone from human full length VDR after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 468.72, ALogP 7.3, HBA 3, HBD 3, PSA 60.69, QED 0.25
Compound (SMILES): CC(NC(=O)CC1c2ccccc2-c2cncn21)c1ccccc1
InChIKey: MPKPVOQGJYGHCM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 74390 nM (pChEMBL 4.130000114440918)
Descriptors: MW 317.39, ALogP 3.72, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Nc1cc2nsnc2cc1C#CC1CC1
InChIKey: GAOPKHMHBSGDCB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 215.28, ALogP 2.04, HBA 4, HBD 1, PSA 51.8, QED 0.54
Compound (SMILES): C[C@@H]1C(=O)Nc2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)O)cc1
InChIKey: SBXGDJCXPYWMMI-SNVBAGLBSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 358.78, ALogP 3.02, HBA 3, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): C=CC(=O)Nc1ccc2ncn(-c3cncc(NC(C)(C)C)n3)c2c1
InChIKey: SAQBDSHDLGIYON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Time-dependent inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in sf21 cells using biotinylated peptide substrate after 1 hr by DELFIA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 336.4, ALogP 3.15, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CC[C@H](NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: GDCHJMMCVLIZFC-SHTZXODSSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 552.61, ALogP 2.27, HBA 11, HBD 2, PSA 136.39, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: WGSFESORDBSYKY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 384.44, ALogP 4.35, HBA 4, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): C[N+](C)(C)c1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: XSNCGGUSKZWUFC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 309.43, ALogP 3.87, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(F)c1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(F)c3)[C@@H]1CC2
InChIKey: SQFSLIMBUOSGCZ-BEFHDJFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 861.07, ALogP 8.99, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)cc1
InChIKey: ROWBIGRSLCNQEI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.58, ALogP 4.06, HBA 4, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3coc(CF)n3)ccc2F)C=C(CF)OC(N)=N1
InChIKey: IJYGDLPFIPYGRW-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 hrs by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 380.33, ALogP 2.95, HBA 6, HBD 2, PSA 102.74, QED 0.83
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccccc1
InChIKey: DAKOZDQCFSREAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.48, ALogP 2.51, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): C[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: HTPNGOWITIWAHM-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 561.73, ALogP 4.48, HBA 8, HBD 2, PSA 102.93, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(Cn3cc(COc4ccc(/C=C/C(=O)NO)cc4OC)nn3)c2c1
InChIKey: RFBNEOPIDVFHNJ-XBXARRHUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 449.47, ALogP 2.92, HBA 8, HBD 3, PSA 123.52, QED 0.2
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C7CC7)CC6)cn5)ncc4F)cc3n21
InChIKey: FOHJPPOWZXGQDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1874 nM (pChEMBL 5.730000019073486)
Descriptors: MW 530.63, ALogP 4.87, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(F)c1
InChIKey: BZVBYVBTOKBNTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 1552 nM (pChEMBL 5.809999942779541)
Descriptors: MW 379.43, ALogP 4.23, HBA 4, HBD 0, PSA 42.68, QED 0.32
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3-c3ccccc3)CC2)c1
InChIKey: DIBDPOHLDFFTGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A in rat hippocampal membranes incubated for 20 mins by radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.51, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)NC1=O
InChIKey: JSPNVOZVAQFSHM-ZFUKXJEBSA-N
Target: cAMP-dependent protein kinase type II-alpha regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P13861
Assay: Binding affinity to recombinant human full length PKA-R2alpha expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 2040.61
Compound (SMILES): O=C(NCc1ccccc1F)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: WFHKRSAPXYZZQM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.42, ALogP 4.61, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1F)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: RGXXADQJFPKXFQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.44, ALogP 3.1, HBA 6, HBD 1, PSA 82.91, QED 0.46
Compound (SMILES): Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCNCC1
InChIKey: XBOIHCUWWMWMIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 504.59, ALogP 4.31, HBA 8, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: KWZDDYMKDNAIHY-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 269.35, ALogP 2.2, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCC(F)C1
InChIKey: UTZHPLKCVFCHET-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.63, ALogP 5.13, HBA 7, HBD 1, PSA 63, QED 0.41
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(=O)N1CCCCCCC1
InChIKey: CBIBGXQISPWPAN-LVZFUZTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme-substrate-inhibitor complex preincubated for 20 mins followed by acetylthiocholine iodide substrate addition and measured for 30 mins at 1 min intervals by Ellman's method
Measurement: Ki = 23320 nM (pChEMBL 4.630000114440918)
Descriptors: MW 349.6, ALogP 7.04, HBA 1, HBD 0, PSA 20.31, QED 0.26
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: CJGMUGCAQBRQJI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 4.52, HBA 4, HBD 2, PSA 91.5, QED 0.54
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1ccc3ccccc3c1)CC2
InChIKey: OSPYHSMJASUWOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Wistar rat kidney assessed as reduction in NADPH consumption preincubated for 1 min followed by substrate addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: PPBCUUQKHUQVHT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.61, ALogP 3.88, HBA 5, HBD 0, PSA 83.78, QED 0.53
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](O4)[C@@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1
InChIKey: NGFFVZQXSRKHBM-YPAWHYETSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARAF (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 478.43, ALogP 5.3, HBA 5, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): N#Cc1ccnc(N2C(=O)OC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: LXXKKNROBAICHG-NGQVCNFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 575.55, ALogP 4.21, HBA 6, HBD 1, PSA 115.63, QED 0.47
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(CC(C)(C)O)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: DHDRSDPRAQJACL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 908.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 590.72, ALogP 5.39, HBA 9, HBD 2, PSA 95.23, QED 0.3
Compound (SMILES): COc1cc2ccc3cc2cc1OCCCN(C1CC1)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIKey: FEFNLFCTQOKVTA-NDTVTOFESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 824.01, ALogP 3.57, HBA 11, HBD 3, PSA 181.91, QED 0.34
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN(C)C)cc3n2)o1
InChIKey: AJHIQURHJXOCCP-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 466.63, ALogP 4.9, HBA 7, HBD 1, PSA 63, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-RIEGTJTDSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1nc(C)c(C)nc1C
InChIKey: JOIUNXXHYIVJAN-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 502.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.69, ALogP 5.66, HBA 7, HBD 2, PSA 98.26, QED 0.19
Compound (SMILES): CC(O)n1cc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)NC(=O)C(C)(F)F)ccc32)ccc1=O
InChIKey: MSRNIYKKQAFYGG-DZNFTPFFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.51, ALogP 3.98, HBA 7, HBD 2, PSA 98.38, QED 0.38
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(OC)c4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: USGFHVSYPWSGEG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 491.55, ALogP 3.53, HBA 8, HBD 3, PSA 131.36, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@@H](Cc5ccccc5)C(=O)Nc5ccc(C)cc5)c(C(C)C)cc4CC[C@@H]23)cc1
InChIKey: VOYLXDWNTDEMMJ-ULBMYSQZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: KFVNPLSZKCTJMO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 410.26, ALogP 6.68, HBA 3, HBD 1, PSA 63.33, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: UXDADWPKMOBMEB-AQSKNYQYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for 30 mins followed by substrate addition measured every 2 mins for 3 hrs by FRET assay
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 2105.68
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2N1
InChIKey: HPSNXSAYALRMQW-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed, and purified to. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-1/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 20167 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.39, ALogP 3.45, HBA 4, HBD 2, PSA 58.95, QED 0.85
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cc(Cl)cc4ccncc34)nn2C2CCOCC2)C1
InChIKey: CMZOBKNUNUQZEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 410.91, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): CC(C)(C)c1cccc(OCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)c1
InChIKey: HPQZRVJVROEREX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1545 nM (pChEMBL 5.809999942779541)
Descriptors: MW 416.59, ALogP 3.81, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)N1CCCC1
InChIKey: LTMRFYOAVRNGOL-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells by LC/MS analysis
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 279.38, ALogP 3.91, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC3CC3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: NFGBSWYFCZVSOZ-HBGVWJBISA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 492.6, ALogP 4.41, HBA 6, HBD 5, PSA 111.2, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: AKBIFIJQRGIDLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.23, ALogP 2.37, HBA 5, HBD 2, PSA 107.08, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nnn[nH]3)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: CJNMMPAEIYFQIJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.65, ALogP 6.6, HBA 5, HBD 3, PSA 98.83, QED 0.24
Compound (SMILES): O=C(O)c1ccncc1NC[C@@H]1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-ZDUSSCGKSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using biotinylated H3K9me3 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins in presence of 0.2 mg/ml BSA by LANCE TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccccc3C(F)(F)F)CC2)ccc2c(C)cc(=O)oc12
InChIKey: IRMZKSNJYIBYFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 502.53, ALogP 5.3, HBA 6, HBD 0, PSA 62.99, QED 0.24
Compound (SMILES): O=C1NCCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21
InChIKey: KIIYIIKQDDRKIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.83, ALogP 2.67, HBA 5, HBD 2, PSA 76.14, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: YWQKUMULEVVJQS-XCHNGYSSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1902.29
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIKey: DJVBCZBYJKHFSI-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 606.67, ALogP 7.36, HBA 7, HBD 1, PSA 82.15, QED 0.12
Compound (SMILES): CC(C)C1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: SMJQHCKLPYGUNB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 287.39, ALogP 3.34, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)oc4ccccc34)c12
InChIKey: VRWRLXQGMJQOAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 424.46, ALogP 6.11, HBA 6, HBD 1, PSA 89.97, QED 0.37
Compound (SMILES): N#CCC(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIKey: XKQJVBSDCOCZFV-UHFFFAOYSA-N
Target: Mediator of RNA polymerase II transcription subunit 15 (SINGLE PROTEIN), Candida glabrata (strain ATCC 2001 / CBS 138 / JCM 3761 / NBRC 0622 /NRRL Y-65) (Yeast) (Torulopsis glabrata)
UniProt: Q6FRS9
Assay: Binding affinity to Candida glabrata Gal11A KIX domain
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 303.17, ALogP 2.22, HBA 3, HBD 3, PSA 76.95, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: MIVWUIQZCQTJER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 495, ALogP 3.83, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): Cc1ccccc1CNC(=O)c1sc(C)c2c1C[C@H]1[C@@H]2C1(C)C
InChIKey: ZBHRBCQKQTUZAR-RDJZCZTQSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 325.48, ALogP 4.59, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccco2)cc1
InChIKey: VMFBHJUCESVLNW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.51, ALogP 5.04, HBA 4, HBD 1, PSA 71.78, QED 0.61
Compound (SMILES): N[C@@H](Cc1cc(-c2cc(O)ccc2O)c(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XSAWTCPSWFHFII-NSHDSACASA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from rat GluA3 receptor flip isoform expressed in sf9 insect cell membranes by TopCount method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.73, ALogP 2.28, HBA 6, HBD 4, PSA 146.92, QED 0.37
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Br)c2)CC1)c1ccc(Cl)cc1
InChIKey: ZXKDLAOAADJQMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 4067 nM (pChEMBL 5.389999866485596)
Descriptors: MW 473.82, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3c(Cl)cccc32)c1
InChIKey: TYWUOWGOSPSFNP-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 626.01, ALogP 5.17, HBA 5, HBD 1, PSA 106.4, QED 0.38
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNC)C2)c1
InChIKey: ZTHQDSYJEPZECE-DDAUYOFQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 527.68, ALogP 4.62, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCOCCOc2c(C)cc(C)cc2C)CC1.Cl.Cl
InChIKey: HIGGDBUSQHFDFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.55, ALogP 3.84, HBA 5, HBD 0, PSA 34.17, QED 0.6
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2Br)CC1)c1ccccc1
InChIKey: RCAOCGLEJKBJEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1
InChIKey: GDQOEEGYQOGYPN-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki > 7700 nM (pChEMBL 5.113999843597412)
Descriptors: MW 421.5, ALogP 2.36, HBA 6, HBD 1, PSA 84.4, QED 0.62
Compound (SMILES): COc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: QFOOBTGRDJXRDB-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.71, ALogP 3.19, HBA 2, HBD 2, PSA 57.88, QED 0.75
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC(C)S(=O)(=O)[O-])C(=O)C(O)=C3C(C)C)/C(=C/NC(C)S(=O)(=O)[O-])C(=O)C(O)=C2C(C)C.[Na+].[Na+]
InChIKey: PECVIFKAWKDCRC-HQSYXYBLSA-L
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV gp41 6-helix bundle formation preincubated with C34 and N36 for 30 mins
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 732.83, ALogP 4.73, HBA 12, HBD 8, PSA 247.86, QED 0.13
Compound (SMILES): CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](NC)C3)C2)c1
InChIKey: FSZQGXXDUQSWMB-XWJZKXARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 570.17, ALogP 5.52, HBA 5, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): COc1ccc(/C=N/c2n[nH]c(=S)s2)cc1
InChIKey: AFEYMDSMUAWPOK-IZZDOVSWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.34, ALogP 2.96, HBA 5, HBD 1, PSA 50.27, QED 0.67
Compound (SMILES): CC(C)[C@@H]1COC(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C(c2cc(Cl)cc(Cl)c2)N1
InChIKey: HTIXSNQIUNOXMW-DZIBYMRMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 565.45, ALogP 5.01, HBA 8, HBD 2, PSA 102.44, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCCCN4CCOCC4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: GNRMZIZVRFJSOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 586.62, ALogP 2.94, HBA 9, HBD 2, PSA 127.16, QED 0.27