lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(N)=N/C(N)=N/c1ccc([N+](=O)[O-])cc1
InChIKey: BRGSYTBCYKKSBQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.21, ALogP -0.19, HBA 3, HBD 3, PSA 145.92, QED 0.27
Compound (SMILES): N#Cc1cc2cc(Cl)ccc2oc1=O
InChIKey: VPKFUFWLNZVICO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 21430 nM (pChEMBL 4.670000076293945)
Descriptors: MW 205.6, ALogP 2.32, HBA 3, HBD 0, PSA 54, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCCCC1
InChIKey: VAUVOKSOLZDEJH-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 538.65, ALogP 4.37, HBA 6, HBD 3, PSA 117.09, QED 0.29
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)c1cc2[nH]c(=O)c3ccccc3c2s1
InChIKey: TWHIDIFDFYLCNE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction of Poly(ADP-ribosyl)ation after 15 mins in presence of [3H]NAD+/cleaved DNA/histones by scintillation counting method
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 445.59, ALogP 4.43, HBA 4, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: FXWGWJNBGHQODS-IBGZPJMESA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CN(C)Cc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: TUYXNAWZMZHVIU-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 313.43, ALogP 3.55, HBA 4, HBD 1, PSA 37.27, QED 0.8
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)c(F)cc3F)cc1CC2
InChIKey: NCZDUZXIEGGVNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 574.63, ALogP 4.45, HBA 6, HBD 3, PSA 99.77, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: GKOGIEQVZKHPPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 408.28, ALogP 2.08, HBA 4, HBD 2, PSA 101.62, QED 0.81
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)c2ccc(OCC3CC3)cc2)n1
InChIKey: HBUHNZBRIJOLPO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 418.43, ALogP 4.34, HBA 7, HBD 0, PSA 80.5, QED 0.56
Compound (SMILES): O/N=c1\cc(-c2cc3ccccc3cn2)oc2ccc(C(F)(F)F)cc12
InChIKey: ZFAHGJKXKXPLNN-BUVRLJJBSA-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 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 356.3, ALogP 4.96, HBA 4, HBD 1, PSA 58.62, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2Cc1ccncc1
InChIKey: QYQQAFASPRPEFS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.79, ALogP 3.3, HBA 7, HBD 1, PSA 91.74, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccncc1-c1ccccc1C(F)(F)F
InChIKey: QOBZFJAMXREUBZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 11999 nM (pChEMBL 4.920000076293945)
Descriptors: MW 316.3, ALogP 3.14, HBA 3, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)OC(CO)=C2
InChIKey: VQPQSRJQUBNLTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 327.36, ALogP 2.6, HBA 5, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): CN1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: WSBRDLIMEGQZPA-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 302.38, ALogP 1.03, HBA 4, HBD 1, PSA 61.34, QED 0.9
Compound (SMILES): CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: MCCDJARTMWDMEB-VEELZWTKSA-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 analysis
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 318.42, ALogP 4.03, HBA 3, HBD 0, PSA 36.26, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: RYLMKDHVXMFXIM-OVCLIPMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in HEK293 cells after 9 mins by patch clamp method
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.55, ALogP 3.89, HBA 5, HBD 2, PSA 87.9, QED 0.43
Compound (SMILES): c1ccc(Nc2ccnc3cc(-c4ccncc4)ccc23)cc1
InChIKey: AAQFMFPVDYHIPG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 297.36, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]1
InChIKey: RHZJHRBEIVLNRD-FJGDRVTGSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 520.58, ALogP -0.96, HBA 11, HBD 6, PSA 244.14, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: WZPNWWGXMWWOPK-XUIWWLCJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 675.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 498.63, ALogP 2.3, HBA 6, HBD 2, PSA 145.04, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1
InChIKey: ATPGXQYJSRBLBD-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.62, ALogP 2.15, HBA 7, HBD 2, PSA 103.45, QED 0.7
Compound (SMILES): CSc1nc(N2CCCC2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: BBTSLIHTQGHZBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Fyn expressed in baculovirus infected Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 342.44, ALogP 3.94, HBA 5, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): Clc1cc(Cl)cc(/C=C/c2ccccc2)c1
InChIKey: XHJKJIYSPLELBF-VOTSOKGWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as decrease in AITC-induced calcium influx preincubated for 6 mins followed by AITC addition measured for 1 min by Fluo-4 dye-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.14, ALogP 5.16, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): Nc1cc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(Cl)cc4)CC3)cc2F)ncn1
InChIKey: LRIXBUJABWQTJV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 441.85, ALogP 4, HBA 6, HBD 3, PSA 119.23, QED 0.5
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(N(C)C)cc2sc(N3CC=CCC3)nc12
InChIKey: HVQAYABWJYEDIT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 1, PSA 74.49, QED 0.67
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccccc3)c2)c1
InChIKey: XRJBHVFXDQUQJP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 319.36, ALogP 3.58, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): CNCCCOc1ccc(NC(=S)NCCCn2cncc2C)cc1OC
InChIKey: UZOJDBNOVGABSC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 391.54, ALogP 2.57, HBA 6, HBD 3, PSA 72.37, QED 0.4
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc([C@H](C)[C@H](C)O)n1-c1ccc(F)cc1C(F)(F)F
InChIKey: ICSRXDFKUOSNPF-HIFRSBDPSA-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 512.53, ALogP 5.08, HBA 5, HBD 2, PSA 88.4, QED 0.45
Compound (SMILES): Cc1cc(F)cc(C)c1CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ABVWBVAFVZTDDY-ISQGJBOLSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 881.03, ALogP 1.7, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIKey: JGGBFOUTSJEGRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 430.43, ALogP 4.01, HBA 5, HBD 1, PSA 81.16, QED 0.53
Compound (SMILES): CCc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: PXNTUWQTFIZMTI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 511.6, ALogP 2.92, HBA 7, HBD 3, PSA 139.26, QED 0.45
Compound (SMILES): Cc1nnc(SCc2cc(=O)c(O)co2)n1NCc1ccccc1O
InChIKey: QPZLYOLCHLBWFY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 360.4, ALogP 1.99, HBA 9, HBD 3, PSA 113.41, QED 0.57
Compound (SMILES): COc1ccc2c(C(=O)N3CCN(C(=O)c4ccc(Br)cc4)C(c4ccc(Cl)cc4)C3)cnn2c1
InChIKey: BQXINRYVYBHMIC-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 553.84, ALogP 5.1, HBA 5, HBD 0, PSA 67.15, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1
InChIKey: GLUCVAZWFKCTHF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diolein/oleyl-CoA as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.7, ALogP 6.44, HBA 2, HBD 2, PSA 57.78, QED 0.4
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1NCCc1c(Cl)cccc1Cl
InChIKey: HGNWNUHFGYTMKV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.32, ALogP 3.84, HBA 6, HBD 1, PSA 54.69, QED 0.7
Compound (SMILES): CCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NCCCC
InChIKey: JSZORJIKEPXTEA-LFPSWIHMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Phe-Arg-MCA as fluorogenic substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by fluorimetric analysis
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.41, ALogP 4.86, HBA 4, HBD 1, PSA 67.93, QED 0.18
Compound (SMILES): O=C(C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: UZLCOIWSISJOCX-YTTGMZPUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.65, ALogP 6.34, HBA 3, HBD 2, PSA 70.56, QED 0.24
Compound (SMILES): Clc1ccc(-c2noc(CCCBr)n2)cc1
InChIKey: BKMQRPIHQFCDBT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 catalytic domain (43 to 356 residues) deacetylase activity expressed in Escherichia coli using alpha-tubulin-acetylLys40 peptide as substrate after 45 mins in presence of NAD+ by pNCA/GDH-based microplate spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.57, ALogP 3.72, HBA 3, HBD 0, PSA 38.92, QED 0.81
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccc(Oc3ccccc3)c2)cc(C(F)(F)F)n1
InChIKey: FRHDJAMUMTUFQX-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 = 8756 nM (pChEMBL 5.059999942779541)
Descriptors: MW 394.37, ALogP 4.36, HBA 5, HBD 0, PSA 69.15, QED 0.62
Compound (SMILES): N#Cc1c[nH]c2ncnc(-c3ccc(S(N)(=O)=O)cc3)c12
InChIKey: CQOCFGLUWJKVAQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 299.32, ALogP 1.14, HBA 5, HBD 2, PSA 125.52, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: JELBXTYWPDPGFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 649.7, ALogP 4.72, HBA 9, HBD 3, PSA 140.23, QED 0.23
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: MXJBLRUGDXTICT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 588.7, ALogP 5.67, HBA 8, HBD 1, PSA 99.47, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(F)c(F)cc2F)cc1
InChIKey: IGDMIBIYJZGEPI-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 345.3, ALogP 2.4, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CN(C)Cc1ccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nc(C(N)=O)cc(Cl)c23)cc1
InChIKey: DCYKVDPZKGOJNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.05, ALogP 4.13, HBA 6, HBD 2, PSA 79.42, QED 0.41
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIKey: IHBZXPZNIONQDG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacterial expression system using nicotinamide as substrate after 1 hr by fluorescence based NMNAT-3 enzyme coupled assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 454.58, ALogP 5.78, HBA 5, HBD 2, PSA 84.73, QED 0.28
Compound (SMILES): O=C(c1cc(F)ccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1
InChIKey: TXMFSJMVKQJJOQ-OKILXGFUSA-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 = 1963 nM (pChEMBL 5.710000038146973)
Descriptors: MW 452.88, ALogP 3.41, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3ccc(CNCCCCCCNc4ccnc5ccccc45)cc3)s2)cc1
InChIKey: RNMJHFCJEFHDJD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 516.71, ALogP 8.26, HBA 5, HBD 2, PSA 60.74, QED 0.16
Compound (SMILES): CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1OC(F)(F)F)CCCCC2
InChIKey: UPMQCHLGPVDPOB-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.43, ALogP 5.13, HBA 4, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(N[C@H]1CO[C@@H]2CCCC[C@H]2NC1=O)c1cc(Cc2ccccc2)on1
InChIKey: KSFRDMSRIFRFHD-BPQIPLTHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 1.82, HBA 5, HBD 2, PSA 93.46, QED 0.86
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCOC(C(=O)NO)C3)cc2)c2ccccc2n1
InChIKey: MGWAMAWVOGPZMG-UHFFFAOYSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 457.51, ALogP 2.02, HBA 7, HBD 2, PSA 118.06, QED 0.43
Compound (SMILES): Cc1cc(F)ccc1-c1cnc2c(c1)c(Cl)cn2-c1cc(F)c(C(=O)NS(C)(=O)=O)cc1Cl
InChIKey: OFKVFVXCBMXQQH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.35, ALogP 5.28, HBA 5, HBD 1, PSA 81.06, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@H]3CC[C@@H](C)CC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: QWXIOMLHSNPVCF-NBEIKUQISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 EBNA cell membranes after 30 mins by [35S]-GTPgammaS binding assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.97, ALogP 5.37, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CN(CC(=O)N1CCCC1)C(=O)Nc1ccc2cnccc2c1
InChIKey: CISNJRAURMJREA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 2594 nM (pChEMBL 5.590000152587891)
Descriptors: MW 312.37, ALogP 2.32, HBA 3, HBD 1, PSA 65.54, QED 0.95
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C(F)(F)F)cc4)c3)nc2n(CCC)c1=O
InChIKey: NYHYABVCXYOMRB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 484.48, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.42
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(Cl)c3cc(-c4cc(F)c(F)c(F)c4)ccc32)cc1F
InChIKey: ULRYCDHSGSNIFU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.3, ALogP 5.25, HBA 5, HBD 1, PSA 81.06, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: CVFGCUVAZVPTRO-SQHIJRFYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1469.71
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccc5)CC4)ccc3C)cc12
InChIKey: QLVJAZSDTMLZHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.59, ALogP 6.99, HBA 3, HBD 2, PSA 71.34, QED 0.25
Compound (SMILES): Cc1cc(Oc2cc(N3CCOCC3)ncn2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: LWUDZNKHMLEZCF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 452.52, ALogP 4.34, HBA 8, HBD 2, PSA 114.64, QED 0.59
Compound (SMILES): Cc1ccccc1-c1cc2nccn2c(Nc2ncccc2C(N)=O)n1
InChIKey: QGPJNMBJGAIVPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Binding affinity to human wild type GCK (M1 to G318 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 344.38, ALogP 2.94, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): Cn1c(C(=O)Nc2cccc(F)c2)cc2sccc21
InChIKey: XHXYEKXFMQFQOP-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.32, ALogP 3.63, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): NC(=O)c1cnc(Nc2ccc3[nH]ncc3c2)cc1NCc1ccccc1
InChIKey: MLCCBIGYVHDJCI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 358.41, ALogP 3.41, HBA 5, HBD 4, PSA 108.72, QED 0.42
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: IFKDGZBHQPMMNC-TUWKVOSSSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1489.78
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5cccnc5)cc4c32)CC1
InChIKey: PASKVXDLXWTVKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.44, ALogP 3.31, HBA 7, HBD 0, PSA 87.7, QED 0.38
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCc1cc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: FDHLSOBEYWAULQ-VVJPYVISSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using peptide substrate by spectrophotometry
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 656.08, ALogP 5.02, HBA 9, HBD 4, PSA 168.81, QED 0.19
Compound (SMILES): CCc1nc(N)cc(C)c1-c1cc(F)cc2c(C)c(CCOC)[nH]c12
InChIKey: PBJLHJAMFQIIOG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 341.43, ALogP 4.32, HBA 3, HBD 2, PSA 63.93, QED 0.73
Compound (SMILES): CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)C(C)(C)O2
InChIKey: AIYAXCCYSDCWBH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.49, ALogP 3.06, HBA 6, HBD 2, PSA 106.78, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1(F)F
InChIKey: OFECTAYXVVLATA-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 410.88, ALogP 3.46, HBA 7, HBD 2, PSA 81.65, QED 0.69
Compound (SMILES): Cc1[nH]c(-c2cc(N)ccc2Oc2ccccc2)cc1C(N)=O
InChIKey: CUUGHSOYWQABPW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 307.35, ALogP 3.46, HBA 3, HBD 3, PSA 94.13, QED 0.64
Compound (SMILES): O=C1Nc2ccc3scnc3c2/C1=C/c1cnc[nH]1
InChIKey: PWTXAAVGWRPKAO-BAQGIRSFSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 268.3, ALogP 2.51, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cccnc2-c2ccccc2)C1
InChIKey: IFTYBIGPHOJMPL-DYESRHJHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.49, ALogP 4.4, HBA 5, HBD 0, PSA 79.11, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(Br)cc2)C2=C(CCCC2=O)O3)cc1
InChIKey: RRYZUYDRSWKNRM-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 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 478.35, ALogP 5.52, HBA 6, HBD 1, PSA 73.34, QED 0.53
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: YQVWEMATYADTSD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 568.62, ALogP 6.94, HBA 6, HBD 1, PSA 73.58, QED 0.23
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1SCCCN1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QOXFIODQDLDPPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550.77, ALogP 4.89, HBA 6, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C2CCOCC2)c1O
InChIKey: RNUZPSSMRSQDPB-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 456.99, ALogP 4.25, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)cc1
InChIKey: DODKSSCBRFFWJZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
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](Sc1cc(Cl)ccc1Cl)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: RGBJVRKPVVKMKZ-NJHHIVBJSA-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 = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1244.26
Compound (SMILES): C/C=C/C1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
InChIKey: HCOGFOCMFHOUHT-DAZCNLPFSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.69, ALogP 4.86, HBA 3, HBD 1, PSA 30.87, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1Cl
InChIKey: ZYBNESXCJCYEFK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 309.71, ALogP 2.61, HBA 6, HBD 0, PSA 87.26, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)Cc2c(C)n(-c3ccc(C)cc3)c3ccc(OC)cc23)cc1
InChIKey: FGYIRPPLJFFRRO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.31, HBA 6, HBD 1, PSA 86.63, QED 0.43
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCc1ccccc1Cl)CC3
InChIKey: LVPFPKSDLCYBCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 487.03, ALogP 5.36, HBA 6, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2C)C(=O)C1(C)C
InChIKey: OOINUTDVCAIHNI-UHFFFAOYSA-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:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.91, ALogP 2.91, HBA 6, HBD 1, PSA 96.83, QED 0.68
Compound (SMILES): O=C(NCc1ccc(N2CCCCC2)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(N6CCOCC6)cc5)cnc34)cccc2c1
InChIKey: LVFIFRMFZBIODZ-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 754.98, ALogP 8.27, HBA 9, HBD 2, PSA 99.69, QED 0.13
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2c1C
InChIKey: QTYYFMUHIVCHFM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 404.4, ALogP 3.63, HBA 7, HBD 1, PSA 128.75, QED 0.38
Compound (SMILES): O=C(O)CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: NRIAVYKGEFLETQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.39, ALogP 3.13, HBA 3, HBD 1, PSA 69.97, QED 0.82
Compound (SMILES): Cn1c(-c2ccc(O)cc2)cc(C(F)(F)F)c1C#N
InChIKey: MROPUGPMSAGOFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 266.22, ALogP 3.29, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): Cc1cccc(/C=C/c2ccc(C3=NNC(=O)CO3)cc2)c1
InChIKey: YRTLIEDZKFHEJW-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 292.34, ALogP 2.97, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): O=C(NCCn1c(-c2cccs2)cc2ccccc21)c1ccccn1
InChIKey: MFDOFMCHLFWXLY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 80020 nM (pChEMBL 4.099999904632568)
Descriptors: MW 347.44, ALogP 4.19, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): O=C(COc1cccc2ccccc12)Nc1cccc(C(=O)O)c1
InChIKey: VXBUKKVXBVIXMH-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Binding affinity to bovine serum albumin by tryptophan quenching based HTS assay
Measurement: IC50 = 23290 nM (pChEMBL 4.630000114440918)
Descriptors: MW 321.33, ALogP 3.56, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(Cl)c(NCCC2CCCCN2)cc1F
InChIKey: BMPXOSBRSFKGPB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.94, ALogP 3.08, HBA 7, HBD 3, PSA 96.01, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2Cl)cc1
InChIKey: QRHFNJUMVNOJIR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 345.83, ALogP 4.27, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1cc(N2CCCN(Cc3csc(-c4ccccc4)n3)CC2)c2nccn2c1
InChIKey: OIHUUYBKCWJFRK-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 403.56, ALogP 4.48, HBA 6, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](CCC(=O)O)N=C(c2ccccc2)c2ccccc21
InChIKey: BJSXGRQZLIVLAA-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.45, ALogP 3.36, HBA 4, HBD 2, PSA 107.27, QED 0.62
Compound (SMILES): FC1(F)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1
InChIKey: VXFZOKLPMVMVEZ-JSOSNVBQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 530.71, ALogP 6.34, HBA 4, HBD 2, PSA 40.19, QED 0.36