lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NC[C@@H]1OB(O)c2c(OCCO)ccc(Br)c21
InChIKey: QMRKGGRDTAWJNS-QRPNPIFTSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.93
Compound (SMILES): Cn1c(-c2ccc(CN3CCCC3)cc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: DCIQQCVQDWURJH-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.47, ALogP 4.46, HBA 5, HBD 0, PSA 51.27, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3=O)cc1)CN2C(=O)Cc1ccccc1Cl
InChIKey: CDOPLJOOFVQOEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 503.99, ALogP 5.06, HBA 4, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(OC3CN(c4cccnc4)C3)cc12
InChIKey: YJFHAOPLHAPAEF-NHFJDJAPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.5, ALogP 4.66, HBA 8, HBD 1, PSA 83.98, QED 0.32
Compound (SMILES): Oc1ccc(-c2nc(C3CCNCC3)no2)cc1
InChIKey: IXNREGOSPJHMLR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to human His-tagged and [15N-13C-2H], delta1[13CH3]-Ile, [13CH3]-Leu/Val and [13CH3]-Met-labeled USP7-catalytic domain (208 to 554 residues) expressed in Escherichia coli Rosetta 2 (DE3) cells by 2D[1H-15N]-based TROSY spectrum NMR analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 245.28, ALogP 1.91, HBA 5, HBD 2, PSA 71.18, QED 0.85
Compound (SMILES): COC(=O)c1cc2cccnc2[nH]1
InChIKey: HWOQCGSIDCQVRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 176.17, ALogP 1.35, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): CCOc1ccc(/C=C/c2cc(=O)c(O)cn2C)cc1
InChIKey: LKODGMBRPMBJGE-QPJJXVBHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs under dark condition by thioflavin-T based fluorometric assay
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.32, ALogP 2.66, HBA 4, HBD 1, PSA 51.46, QED 0.93
Compound (SMILES): CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2[nH]ccc12.Cl
InChIKey: HCDHBMZTLJVXSC-LLHRVUEDSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 378.52, ALogP 6.54, HBA 1, HBD 1, PSA 19.03, QED 0.36
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CNC(=O)C2CCCCC2)[C@@H]1O)c1ccccc1Cl
InChIKey: AXENRJZXYPDOEF-HLIPFELVSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 410.9, ALogP 1.26, HBA 5, HBD 4, PSA 107.89, QED 0.56
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](CCC(=O)N2CCC(F)CC2)NC3=O)c1
InChIKey: WQSZXQCNJGOWQU-HHHXNRCGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 699.7, ALogP 5.51, HBA 7, HBD 3, PSA 129.31, QED 0.23
Compound (SMILES): O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(Br)c2)[C@H](OC(=O)c2cc(O)c(O)c(Br)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
InChIKey: MUCVUTWNQYOESG-CSNGIGJRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 15860 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1010.14
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CPZCKVXGPOOWOC-NCZCZPGPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 (unknown origin) expressed in HEK293 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 1325.36
Compound (SMILES): O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cccnc2)c1
InChIKey: PSWMJOPGLAUUCC-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.49, ALogP 4.42, HBA 5, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): O=C(O)Cc1ccccc1O[C@H]1CN[C@H](C(=O)O)C1
InChIKey: LPGJYTIZCNSNPB-ZJUUUORDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 265.26, ALogP 0.51, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(Cl)cc2)cc1F
InChIKey: LRWMXXMFFOKRJM-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 513.45, ALogP 5.25, HBA 6, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccc(C)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: UJAKKYBQOYTIBV-MHZLTWQESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 568.73, ALogP 4.55, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#Cc1cccnc1
InChIKey: LWCQXJGSVJHFRS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 442.54, ALogP 3.93, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c1
InChIKey: MPIMPKUIJBYSNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 352.82, ALogP 5.66, HBA 2, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): CN(C)CCN(C)Cc1ccccc1Sc1ccccc1F
InChIKey: CJURUNISWCKFPK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.46, ALogP 3.97, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CC1=C(O)[C@@H](C/C(C)=C/CC[C@H](C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O
InChIKey: UXFNAATUJSSAHF-KCWPHIDLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.54, ALogP 6.61, HBA 4, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccc(F)c(C(F)(F)F)c3)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: IUAGJMRJGAELTQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 514.88, ALogP 7.72, HBA 2, HBD 1, PSA 37.91, QED 0.21
Compound (SMILES): CCc1cc2ccc1CCOC(=O)Nc1cccc(c1)CNC(=O)C2Nc1cccc(C(N)=O)c1
InChIKey: ZUPUKEKKNTYECE-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 472.55, ALogP 3.92, HBA 5, HBD 4, PSA 122.55, QED 0.46
Compound (SMILES): O=C(NCCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: WZFAWZKGAOGKIP-KQWNVCNZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 590.59, ALogP 5.65, HBA 10, HBD 2, PSA 160.57, QED 0.1
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: PAECAVHKWAMWMA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.3, ALogP 4.26, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: AVCQGCNOJZYRJO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 286.33, ALogP 4.92, HBA 2, HBD 0, PSA 30.21, QED 0.46
Compound (SMILES): NP(=O)(OCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: NSRXPGZCZVRKGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 550.79, ALogP 5.8, HBA 6, HBD 2, PSA 102.6, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIKey: JVTAGZMZWCGBKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.22, ALogP 3.28, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): Cc1ccc(-[n+]2c3ccccc3nc3ccc(N4CCOCC4)cc32)cc1
InChIKey: LTZIGYITGGSAJE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 10940 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.45, ALogP 3.81, HBA 3, HBD 0, PSA 29.24, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3nc4ccc(OCCN5CCOCC5)cc4s3)cc2)cc1
InChIKey: IYMIJYFECYVVGH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.64, ALogP 4.88, HBA 8, HBD 2, PSA 84.95, QED 0.31
Compound (SMILES): CCCCc1nn2c(N(CC)CCCC)cc(C)nc2c1-c1ccc(Cl)cc1Cl
InChIKey: KXFHEEFHBXKFGT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]o-CRF from recombinant human CRF1 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.43, ALogP 6.98, HBA 4, HBD 0, PSA 33.43, QED 0.37
Compound (SMILES): O=C(Nc1cc([123I])cc(NC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O
InChIKey: BTOXGIYRUMZGEV-PIRNEEEYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human MDA-MB-435 cell lysate measured after 24 hrs by TRAP assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.25, ALogP 3.62, HBA 6, HBD 6, PSA 139.12, QED 0.24
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)N(C)C)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: UEGUSCZBRJCYEP-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 478.48, ALogP 1.1, HBA 6, HBD 2, PSA 113.5, QED 0.52
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIKey: RTGFZUPLFGBDKE-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 3112 nM (pChEMBL 5.510000228881836)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): COc1cnc2cccc(CCNC(=O)C3CC3)c2c1
InChIKey: SVVIUKGZHKDJGQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 270.33, ALogP 2.31, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4cccnc4)cc3)c(N)c2c1C
InChIKey: ZITQIRVMKWVRQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.48, ALogP 3.88, HBA 6, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: MJFMMWISMNQZBL-VGSWGCGISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.51, ALogP 3.96, HBA 4, HBD 2, PSA 82, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
InChIKey: WSHDBKCBNBCJKE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 469.5, ALogP 2.59, HBA 8, HBD 3, PSA 157.27, QED 0.39
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIKey: PPDLHURHMUIAKP-AWEZNQCLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 366.24, ALogP 5.23, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC)c(OC3CCCC3)c2)c(C(F)(F)F)c1
InChIKey: QJPPBYQOQPEDEN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 423.43, ALogP 4.97, HBA 4, HBD 1, PSA 56.79, QED 0.68
Compound (SMILES): COCCCN1CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: NFFNAOWXUUPZCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 666.83, ALogP 3.82, HBA 11, HBD 2, PSA 120.99, QED 0.24
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3cccs3)n3cnnc23)cc1
InChIKey: OXNNFTKMVOEGMX-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 364.48, ALogP 3.53, HBA 7, HBD 1, PSA 58.35, QED 0.57
Compound (SMILES): CN(C/C=C/c1cccc([N+](=O)[O-])c1)Cc1cccc2cc[nH]c12.Cl
InChIKey: NLFFSPRNWHPLPF-CVDVRWGVSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 4.22, HBA 3, HBD 1, PSA 62.17, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3ccc(N4CCCC4)cc3)C2=O)ccc1O
InChIKey: PTHYEUPUFOBITR-PXXPDPNMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.83, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CC(F)CN1CCN(CC#Cc2cccc3nc([C@@H]4CCCN4c4ncnc(N)c4C#N)n(-c4ccccc4)c(=O)c23)CC1
InChIKey: GSFSLOKHOGEVHO-WOKNPCPGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 591.7, ALogP 3.3, HBA 10, HBD 1, PSA 120.2, QED 0.34
Compound (SMILES): CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: FOUVXIDXQISCLY-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 322.33, ALogP 3.02, HBA 5, HBD 0, PSA 59.92, QED 0.82
Compound (SMILES): Cn1c2ccc(N)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: LLYGNMKKAWAMPI-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 4, HBA 7, HBD 2, PSA 94.94, QED 0.27
Compound (SMILES): NCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIKey: NWHCWPUZOMGCOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 365.52, ALogP 4.08, HBA 3, HBD 2, PSA 60.05, QED 0.76
Compound (SMILES): CNCc1cc(Cl)cc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: ABERJDKOXKCQKV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.81, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1Cl
InChIKey: RDXKMXCUFPHPPU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.84, ALogP 6.33, HBA 2, HBD 1, PSA 34.03, QED 0.54
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3sccc23)CC1
InChIKey: NTJIMVUPPZXSIW-XYPYZODXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 276.41, ALogP 2.98, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](OC5CC5)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: UIWNXSSAMKJOET-LKTXNROYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 462.93, ALogP 2.5, HBA 7, HBD 3, PSA 97.61, QED 0.58
Compound (SMILES): N#Cc1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: YIOOGZISTVIEJE-IZZDOVSWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 553.97, ALogP 3.66, HBA 8, HBD 2, PSA 154.1, QED 0.34
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3ccccc3)n2)CC1
InChIKey: MEQIQKSLCCPRLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 284.37, ALogP 0.8, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIKey: QCZKQVLRNYXMRQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 612.74, ALogP 7.79, HBA 4, HBD 1, PSA 48.47, QED 0.23
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: CPISIOQAKTUKSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 484.81, ALogP 6.6, HBA 4, HBD 3, PSA 61.87, QED 0.28
Compound (SMILES): O=C(NCc1ccco1)c1ccnc2c(SSc3cccc4c(C(=O)NCc5ccco5)ccnc34)cccc12
InChIKey: FQWASSJNNFOPSK-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 566.66, ALogP 6.63, HBA 8, HBD 2, PSA 110.26, QED 0.19
Compound (SMILES): CCc1ccc(C(=O)NCC2NCCc3ccccc32)cc1
InChIKey: NWMKHRAVUSQKEV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.4, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): O=C(Nc1ncc(C2(O)CCC2)s1)c1ccc(F)c(Cl)c1
InChIKey: ILXVNGJDYBXBLK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.78, ALogP 3.56, HBA 4, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: FVWAAOMTWGZPCD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 345.19, ALogP 4.44, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1cc(OCCCn2ccc3cc(OCc4cccc(C(=O)O)c4)ccc32)cc(C)c1Cl
InChIKey: XQBCHYWCZPYLGN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)C3CCNCC3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: QRQJMNRFKNEAHL-GOTSBHOMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 373.5, ALogP 3.58, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): CC(=O)N1C[C@@H](S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)C[C@@H]1C(=O)NO
InChIKey: BRQTUHSEKFOXBN-NZQKXSOJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 2.12, HBA 7, HBD 2, PSA 125.9, QED 0.47
Compound (SMILES): O=C(NCc1cccc(F)c1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: STZRSMPMJIKODS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 459.31, ALogP 4.97, HBA 7, HBD 1, PSA 98.02, QED 0.41
Compound (SMILES): CN1CC2C(=O)N(c3ccc(Br)cc3)C(=O)C2C12C(=O)c1ccccc1C2=O
InChIKey: PBGBMTQYKHVXSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 73320 nM (pChEMBL 4.130000114440918)
Descriptors: MW 439.27, ALogP 2.32, HBA 5, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(N)=O)C(C)C)C(C)C
InChIKey: HOFYCTUSZAVSDG-MTKKRELOSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 4127.99
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)cc1
InChIKey: AQUFKEDBGQTEPO-MERQFXBCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 342.32, ALogP 1.14, HBA 3, HBD 3, PSA 99.28, QED 0.57
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(C(F)(F)F)ccc5o4)C[C@@H]3C2)c1
InChIKey: CHVKGZKBAFETMZ-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 1776 nM (pChEMBL 5.75)
Descriptors: MW 482.47, ALogP 3.94, HBA 7, HBD 0, PSA 80.29, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)NCc1cc(Cl)cc(Cl)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XABGOCPPRYETHH-MBMYFEABSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 550.61, ALogP 7.02, HBA 3, HBD 3, PSA 69.56, QED 0.36
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)c1
InChIKey: MNOIOAYKPXKZQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.54, ALogP 3.24, HBA 5, HBD 0, PSA 45.55, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc(C(C)(C)C)c1
InChIKey: DUPITFFKOWXUEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.72, ALogP 5.02, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FWOLNYBUAYOYDA-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3732.5 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1234.4
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(N(C)C)cc4)ccc2C)C3)ccc1C
InChIKey: MEACEXWWIHZWNQ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 590.69, ALogP 5.86, HBA 7, HBD 3, PSA 122.8, QED 0.22
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: BFTYXXYZLWZEGV-BPZQULEUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.41
Compound (SMILES): COc1cccc(C[C@H]2C[C@H]3Cc4c(cccc4OC)C[C@@H]3N(C)C2)c1
InChIKey: QZUPQRHYHMMHGC-JLMWRMLUSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.49, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(O)cc23)CC1.Cl.Cl
InChIKey: JSLMRRZAHJZHBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.48, ALogP 2.47, HBA 6, HBD 1, PSA 65.78, QED 0.73
Compound (SMILES): COc1ccncc1CCCNCc1ccc2ccc(N)nc2c1
InChIKey: IQPCOMIHSUSLGC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 322.41, ALogP 2.94, HBA 5, HBD 2, PSA 73.06, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2[C@H]2CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NC2=O
InChIKey: CFQRWRHLWMZZET-MVXRHJEXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 3928.57
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: MGOZIXFSKVXJBY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 490.56, ALogP 6.92, HBA 5, HBD 0, PSA 74.37, QED 0.19
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)SCc1ccccc1
InChIKey: HCTXPMQHLDXHOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 622.6, ALogP 6.79, HBA 4, HBD 1, PSA 100.48, QED 0.19
Compound (SMILES): Fc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: JVAHHFVXFCPCDS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 316.34, ALogP 4.57, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3ncc(Cl)cc3Br)cc2)c1OC
InChIKey: QSXZTMPXVNWOBD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.76, ALogP 5.27, HBA 6, HBD 1, PSA 77.52, QED 0.5
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3cccc(F)c3)c2C(=O)O)CO1
InChIKey: YKMWHSDLZJELIS-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 408.48, ALogP 3.56, HBA 5, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CC1CCN(c2c(S(=O)(=O)c3cc(F)cc(F)c3)cnc3cc(Cl)ccc23)CC1
InChIKey: NHVQMUMRQAOKEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 195.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.91, ALogP 5.24, HBA 4, HBD 0, PSA 50.27, QED 0.56
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1cccc(Oc2ccccc2)c1
InChIKey: PSWWIJPJQUAYCG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 362.43, ALogP 5.38, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CC(C)c1cc(-c2nn(C(C)C)c(N)c2C(N)=O)no1
InChIKey: LUERPMOAFXEFPG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.33, ALogP 1.92, HBA 6, HBD 2, PSA 112.96, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HRWAZJRHSRWJAO-MUZOUESESA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in HEK293 cells assessed as induction of calcium mobilization after 18 hrs by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 2706.07
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(OC)cc2)C2=C(CCCC2=O)O3)cc1
InChIKey: GLOYJMVYVUHBCE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.48, ALogP 4.77, HBA 7, HBD 1, PSA 82.57, QED 0.63
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3ncco3)cc(-c3ccccc3)c2c1N
InChIKey: CCQMRIVQGYIMSI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.53, ALogP 5.11, HBA 6, HBD 1, PSA 88, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)c(C)c1
InChIKey: KXBONKNEIMMDCE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 25690 nM (pChEMBL 4.590000152587891)
Descriptors: MW 507.62, ALogP 5.34, HBA 8, HBD 1, PSA 98.48, QED 0.28
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccs3)sc12
InChIKey: HUOVTXKPBCLDHL-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.49, ALogP 3.29, HBA 6, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): COCCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: ANTBATCPNMRMEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 5.2, HBA 3, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: KVBAILAFZUUJRE-FVMQRRFMSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1051.35