lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)c([C@]34CCC[C@H]3S(=O)(=O)N(C)C(=N)N4)c2)nc1
InChIKey: PEGNNDOQUVAZJH-YLJYHZDGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human BACE1 catalytic domain using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by HTRF assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.49, ALogP 2.33, HBA 5, HBD 3, PSA 115.25, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: KPHDBQWTCKBKIL-QHTHKRQNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 900.05, ALogP -3.51, HBA 12, HBD 12, PSA 394.44, QED 0.02
Compound (SMILES): O=C(NCc1ccc(F)cc1N1CCCCS1(=O)=O)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: YNFFYZZNLPBMCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.58, ALogP 2.55, HBA 7, HBD 2, PSA 121.6, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(c4ccc5c(N)c6c(nc5c4)CCCC6)CC3)c2c1
InChIKey: VSOMMGVYTLABPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 492.63, ALogP 4.83, HBA 6, HBD 2, PSA 102.04, QED 0.37
Compound (SMILES): S=C(NCCc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: VCQUNDGBEQVFEH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 342.55, ALogP 4.3, HBA 1, HBD 2, PSA 24.06, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc3nccc(-c4ccncc4F)c3n2)c1
InChIKey: UNTGAQHFGNYSMY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in HEK293 cells assessed as reduction in tail current at holding potential of -70 mV after 6 to 7 mins by IonWork patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.15, HBA 5, HBD 1, PSA 98.83, QED 0.59
Compound (SMILES): Cc1ccc(SSc2nccs2)cc1
InChIKey: KDIUNDCTDYBFOQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 239.39, ALogP 4.25, HBA 4, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc12
InChIKey: YROMDBCZHPOCDZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/Cyclin A using ATP and Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.21, ALogP 0.47, HBA 7, HBD 4, PSA 148.49, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(CCc2ccccc2)nn1)C(=O)NO
InChIKey: KRIQOTFCDDJVCN-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.45, ALogP 1.24, HBA 6, HBD 4, PSA 121.17, QED 0.39
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)CCNc3nc4c(s3)C=Cc3cc(Cl)ccc3C4c3cn(Cc4nc(C(=O)Nc5nnn[nH]5)cs4)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
InChIKey: ZQWCLZKEBZLAQZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
Measurement: Kd = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 971.31
Compound (SMILES): O=C1NCCN1c1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: OUFYOWHGJCSWTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 373.39, ALogP 3.96, HBA 3, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)c(Cl)c1)c(O)c2=O
InChIKey: WSDGRLFPCSFYMS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.79, ALogP 1.94, HBA 6, HBD 2, PSA 93.45, QED 0.85
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C2CCCCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: RYSNQAIEVYOCHJ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 602.53, ALogP 5.89, HBA 6, HBD 3, PSA 108.39, QED 0.35
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)cc(O)c2O)c1
InChIKey: LIGYYTGBJGANPH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to recombinant human PARP1 expressed in baculovirus infected Sf9 cells by surface plasmon resonance analysis
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.34, ALogP 3.93, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)cn1
InChIKey: BDILQALLYCHDBI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WBTJOPXRJMWQAC-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 550.67, ALogP 3.86, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): COc1cc2c(c(O)c1C(C)=O)C(=O)CC(C)(C)O2
InChIKey: ZZNKKJQEANOWCQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 264.28, ALogP 2.35, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCc1ccccc1)C2
InChIKey: XSKMJMOUBYSALM-GOSISDBHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 329.4, ALogP 3.87, HBA 4, HBD 0, PSA 50.84, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(/C(=N/O)c3ccc(OC)cc3)C2c2ccccc2)cc1
InChIKey: IRTXRGLPEHQBFJ-WEMUOSSPSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 472.5, ALogP 4.65, HBA 7, HBD 2, PSA 108.66, QED 0.22
Compound (SMILES): CCN(CC)C(=S)SCC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: PMEXKQPRPBZBJT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.48, ALogP 3.74, HBA 4, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CC(CC(=O)N1CCC(O)(C(C)n2cnc3cc[nH]c3c2=O)CC1)c1ccccc1
InChIKey: FGARYGIHRMNYCL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rh110 as substrate by fluorescence based assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.5, ALogP 2.83, HBA 5, HBD 2, PSA 91.22, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc2oc(C3=Nc4ccccc4SC(c4c[nH]c5ccccc45)C3)cc2c1
InChIKey: MEERRGGPFPGFJR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 439.5, ALogP 7.18, HBA 5, HBD 1, PSA 84.43, QED 0.24
Compound (SMILES): CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O
InChIKey: VZCCETWTMQHEPK-YHTMAJSVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of recombinant human FFAR1 expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium flux measured after 20 secs for 100 secs by FLIPR assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): C#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: YYENDYQVMQAAHZ-PNHWDRBUSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 510.15, ALogP -1.52, HBA 11, HBD 6, PSA 244.14, QED 0.17
Compound (SMILES): Cn1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: RQVXKARCSXAEIT-ATCWAGBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 395.39, ALogP 2.01, HBA 7, HBD 1, PSA 78.43, QED 0.85
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1N1CCOCC1)c(O)c2=O
InChIKey: XGMAGKLMXYOTEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.45, ALogP 1.12, HBA 8, HBD 2, PSA 105.92, QED 0.75
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIKey: GZCDNIGGYFEPLV-BUKVSMQUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.71, ALogP 6.5, HBA 5, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: VQYYISCEYFTQGX-QORCZRPOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 641.81, ALogP 0.84, HBA 7, HBD 7, PSA 212.44, QED 0.05
Compound (SMILES): CNC(=S)SCC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: NAPIHRLNBQAHDQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.4, ALogP 2.62, HBA 4, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): COc1cc(OC)c2c(c1C(C)=O)OC(C)(C)C(O)C2Br
InChIKey: ALUMFQDCLSGUTJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 359.22, ALogP 2.87, HBA 5, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: BSSPFSBICAYDDO-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 646.56, ALogP 4.56, HBA 7, HBD 1, PSA 113.51, QED 0.47
Compound (SMILES): O=C1C(=O)N(CCCOc2ccccc2)c2ccc(Cl)cc21
InChIKey: CFAQAIYNPNFWSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 3.34, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)C2CCCCC2)c1
InChIKey: TZYCBKASSKIHKP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 301.39, ALogP 4.28, HBA 4, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): COc1c(Br)c(OC)c(C(C)=O)c2c1C=CC(C)(C)O2
InChIKey: UEONWFOAVQSBSL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 341.2, ALogP 3.85, HBA 4, HBD 0, PSA 44.76, QED 0.78
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCC(N)=O)C2
InChIKey: JLAZFPUKSJVCKX-GFCCVEGCSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 296.33, ALogP 1.16, HBA 5, HBD 1, PSA 93.93, QED 0.92
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2F)on1
InChIKey: NPLGDPLOUGTYDQ-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.38, ALogP 2.43, HBA 7, HBD 1, PSA 99.25, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)OCc1cnccn1)B(O)O
InChIKey: BJGQBZYQDLLADC-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.25
Compound (SMILES): Fc1ccc2[nH]cc(CC3CCOCC3)c2c1
InChIKey: CZJKPVIKQHODTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 929000 nM (pChEMBL 3.0299999713897705)
Descriptors: MW 233.29, ALogP 3.28, HBA 1, HBD 1, PSA 25.02, QED 0.85
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)nc(N2CCC(NC(=O)c3ccccc3F)CC2)n1
InChIKey: BKXQAWNRHAIZSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 204.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 423.47, ALogP 4.21, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: UUXSHXGLOWJTDV-PXYYCUNGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.34, ALogP 1.63, HBA 5, HBD 5, PSA 127.09, QED 0.4
Compound (SMILES): CC1=CC/C(=N/N=C(\C)c2cc3ccccc3oc2=O)N1C
InChIKey: AHEZYKGGUDUOBF-UHIRCJBMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 295.34, ALogP 3.15, HBA 4, HBD 0, PSA 58.17, QED 0.49
Compound (SMILES): Cl.O=C1/C(=C/c2cccnc2)Cc2c(O)cccc21
InChIKey: MCQIKQSCZWHGCI-RVDQCCQOSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin)-induced adhesion of BCECF fluorescence-labeled human U937 cells to human HT-29 cells measured at 3 hrs post TNFalpha stimulation
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 237.26, ALogP 2.61, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ccccc2)CC1
InChIKey: KTPPYJYRIASWLJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 332.81, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)c[se]1
InChIKey: ZDNFKLRZBYFQBJ-XGKFQTDJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 3B protease infected in human MT4 cells assessed as protection from virus induced cytopathogenicity measured after 5 days post infection by MTT assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 767.86
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC2CCCC2)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: LBHFJYVXQATNJS-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.56, ALogP 3.14, HBA 4, HBD 4, PSA 125.14, QED 0.38
Compound (SMILES): Cn1cc(CCCC(=O)NC2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)nn1
InChIKey: APURRLGVJJHNRJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) assessed as decrease in choline release
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 454.36, ALogP 3.36, HBA 6, HBD 1, PSA 89.35, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cc(F)ccc4c3)cc2)C1
InChIKey: FCWVUDRPWSOZNK-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.57, ALogP 5.03, HBA 3, HBD 0, PSA 52.98, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)CS(=O)(=O)F
InChIKey: YZEZRWGWUQTWOH-ZJZGAYNASA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 571.76, ALogP 1.53, HBA 7, HBD 5, PSA 173.48, QED 0.13
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIKey: WCFGUNSMMYRPDE-NSCUHMNNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 445.54, ALogP 4.14, HBA 6, HBD 0, PSA 45.89, QED 0.55
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCOC(c3ccccc3)c3ccccc3)cc2)S1
InChIKey: ODOQWOPGAXCLDZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of recombinant human FFAR1 expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium flux measured after 20 secs for 100 secs by FLIPR assay
Measurement: EC50 = 21340 nM (pChEMBL 4.670000076293945)
Descriptors: MW 433.53, ALogP 4.77, HBA 5, HBD 1, PSA 64.63, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1
InChIKey: SOIQVEVFDNZKNF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.47, ALogP 3.37, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2c(F)ccc(F)c2F)SC1=S
InChIKey: ILKKKZBMACCENW-BAQGIRSFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 333.31, ALogP 2.39, HBA 4, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(OCCCCc2ccnc(N)c2)cc1
InChIKey: PPTOYYWZYXVDEK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 438.6, ALogP 3.95, HBA 6, HBD 3, PSA 90.02, QED 0.31
Compound (SMILES): Cc1nc2c(s1)C=Cc1cc(Cl)ccc1C2c1cn(C)c(=O)[nH]c1=S
InChIKey: VSDCAYQXHJYAEL-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5H-5-lambda4,6-lambda4-dipyrrolo[1,2-c:2,1-f ][1,3,2]diazaborinin-3-yl)-propanamido)hexanamido)ethyl)amino)-3-oxopropyl)amino)-4Hbenzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr by furimazine-based NanoBRET assay
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 387.92, ALogP 4.53, HBA 5, HBD 1, PSA 50.68, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(C)(C)C)c2ccccc12
InChIKey: IENUAHONTOGODN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577.79, ALogP 4.64, HBA 7, HBD 2, PSA 122.3, QED 0.46
Compound (SMILES): COc1ccccc1-c1nc(SC(C(N)=O)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)[nH]c(=O)c1C#N
InChIKey: IAPXUEFUMWXOGE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 520.55, ALogP 3.67, HBA 10, HBD 2, PSA 177.89, QED 0.15
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(CCc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: SDQMEYBOKGCOSK-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 422.52, ALogP 4.27, HBA 3, HBD 1, PSA 31.4, QED 0.74
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4C(F)(F)F)cc23)cc1C1CCCC1
InChIKey: WYLPIYVPXLDAGI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.48, ALogP 6.67, HBA 2, HBD 2, PSA 71.77, QED 0.37
Compound (SMILES): CO[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: WFURHGQSYMLPGD-KQSJJWDHSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.54, ALogP 3.32, HBA 5, HBD 1, PSA 71.51, QED 0.86
Compound (SMILES): COCC1(C)N=C(c2ccc(-c3ccc4c(cnn4C)c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIKey: SUCVQCGWVPTXCT-COBFLCELSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Fatty Acid Synthase (FASN) Inhibition Scintillation Proximity Assay: In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate through a series of reactions by the FASN protein, which contains 7 functional domains and carries out 7 enzymatic reactions to ultimately produce 3H-palmitate. The assay principle is based upon the fact that 3H-acetyl-CoA is hydrophilic and the end product, 3H-palmitate is hydrophobic. The hydrophobic 3H-palmitate binds to scintillation proximity assay (SPA) imaging beads (resulting in light emission from the imaging beads) whereas the hydrophilic 3H-acetyl-CoA does not bind to the imaging beads (and therefore does not result in light emission from the imaging beads).10 μL assay buffer (100 mM KH2PO4 pH 7.5, 1 mM DTT) (20 μL in blanks) was added to a 384-well white Opti Plate plate (Perkin Elmer). 0.9 μL test compound (at concentrations of 30 μM, 10 μM, 3 μM, 1 μM, 0.30 μM, 0.10 μM, 0.03 μM and 0.01 μM)/DMSO and 10 μL hFASN enzyme (full length, 300 ng, purified in house) or 10 μL assay buffer was added to the wells. Then 10 μL 450 μM NADPH (Sigma N7505), 18.75 μM [3H]-acetyl-CoA (Perkin Elmer NET-290L), 150 μM malonyl-CoA (Sigma M4263) were added, mixed and incubated at room temperature for 60 minutes. The reaction was stopped by adding 20 μL Streptavidin coupled imaging beads (25 mg/ml). After incubation for 30 minutes at room temperature in the dark, the 384 well plate was centrifuged at 1500 rpm for 3 minutes and was measured after at least 24 hrs by the LEADseeker, measuring emission using a 610±20 nm pass filter. (Bays, N. W., et al., A simplified scintillation proximity assay for fatty acid synthase activity: development and comparison with other FAS activity assays, J. Biomol. Screen., 2009, pp 636-642, Vol. 14(6).)Raw data generated by the instrument were normalized to % Controlmin values, which were calculated as: % Controlmin=100*(x−mLC)/(mHC−mLC)where mLC and mHC were the means of the low control wells and high control wells on the plate, after manual exclusion of outliers. A plot of Controlmin versus test compound concentration was fitted to a 4-parameter logistic curve using a non-linear least squares regression method. From the plot, an IC50 (concentration at which 50% inhibition is achieved) was calculated. pIC50 values were calculated as −log(IC50), when IC50 is expressed in molar units.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 499.62, ALogP 3.49, HBA 6, HBD 0, PSA 80.03, QED 0.5
Compound (SMILES): Cn1ccc(C(=O)N2CC[C@@H](CN3C(=O)C4(CC4)N=C3c3ccc(-c4ccc5occc5c4)cc3)C2)n1
InChIKey: STABSNWXXGZDCY-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 493.57, ALogP 4.12, HBA 6, HBD 0, PSA 83.94, QED 0.42
Compound (SMILES): CCn1nnc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: WCCANVKKUIIMMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): NC(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIKey: BADFKWUWNBHYGP-DHZHZOJOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 4.58, HBA 4, HBD 2, PSA 89.59, QED 0.5
Compound (SMILES): COc1cc(-c2ccc3c(n2)CN(c2cnn(CCC#N)c2)C3=O)cnc1OC
InChIKey: UBPQWASVVADYDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.4, ALogP 2.43, HBA 8, HBD 0, PSA 106.16, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3ccccc3)c(CN3CCCCC3)c2)c1.Cl
InChIKey: KNTGLWJZILUPSW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.52, ALogP 5.6, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3ncccc3Cl)CC2)cc1Cl
InChIKey: WJEXBKFHMCCLBX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.28, ALogP 4.55, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): COCCOc1ccc(N2CCN(C(=O)c3cc(N)c4nc(-c5ccc(OC)c(OC)c5)cn4c3)CC2)cc1.Cl
InChIKey: XEMUIUSGDPRPEA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 531.61, ALogP 3.59, HBA 9, HBD 1, PSA 103.79, QED 0.33
Compound (SMILES): CC1=C(CSC(=S)N2CCSC2)C(=O)c2ccccc2C1=O
InChIKey: XMOZXJWMLCKADB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 349.5, ALogP 3.41, HBA 5, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): COc1cc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc(OC)c1OC
InChIKey: MUYGGOYHAOZTHH-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.5, ALogP 1.07, HBA 9, HBD 4, PSA 148.86, QED 0.29
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)n1cc(C2=CCNCC2)c2ccc3cccnc3c21
InChIKey: CKSMZKIKXQDLPT-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 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.38, ALogP 4.57, HBA 5, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): CN(C1CCN(CCCN2CCCc3c(ccnc3Nc3cccc(C(F)(F)F)c3)C2=O)CC1)S(C)(=O)=O
InChIKey: MBDNAUACZYRFEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 553.65, ALogP 3.98, HBA 6, HBD 1, PSA 85.85, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(CN3CC(C(=O)N[C@H]4CCCC[C@@H]4O)Oc4ccccc43)cn2)cn1
InChIKey: KWEBYQIYZWRWFC-RJHJHSSFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 447.54, ALogP 2.67, HBA 7, HBD 2, PSA 92.51, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)CCc1cc(C)ccc1C2c1cn(Cc2cc(C(=O)O)cc(C(=O)O)c2)c(=O)[nH]c1=S
InChIKey: QBELIWNCMLAFDT-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
Measurement: Kd = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 526.61, ALogP 5.25, HBA 5, HBD 3, PSA 112.39, QED 0.31
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=S)NCCc1ccccc1)(C3)C2
InChIKey: ZXDSHZKXIPUMKR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 342.55, ALogP 4.44, HBA 1, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): CCCC(=O)OC[C@@H]1C=CC(=O)CO1
InChIKey: CLWDAZUBOCDEIV-VIFPVBQESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in C57BL/6 mouse bone marrow derived macrophages assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr followed by nigericin addition measured after 1 hr by ELISA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 198.22, ALogP 0.85, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): CC(NC(=S)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: AVFWVAKYAHYCHV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 57393 nM (pChEMBL 4.239999771118164)
Descriptors: MW 448.72, ALogP 7.05, HBA 1, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2c(Cl)ccc(Cl)c2Cl)SC1=S
InChIKey: XPBYIHNWFPKUEJ-BAQGIRSFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 382.68, ALogP 3.93, HBA 4, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CCCN1CCN(CCCC(=O)N2C(C(=O)OC)Cc3c([nH]c4ccccc34)C2C)CC1
InChIKey: MGUJLWRILJXTBK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 710.88, ALogP 4.5, HBA 8, HBD 2, PSA 131.28, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)[C@H]2CCOC2)cc1
InChIKey: PNPQNOSSYMTSQD-FKCXQASGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 660.83, ALogP 1.38, HBA 9, HBD 2, PSA 137.95, QED 0.27
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccc(Cl)c4)cccn3n1)C2
InChIKey: DHVFLSYZLZMVHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): C=C(C)[C@H](O)CC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C3=C(O[C@H](C(C)(C)O)C3)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: BDWNRXRRLOYBIP-VQTWSDOUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 568.8, ALogP 6.61, HBA 6, HBD 2, PSA 100.9, QED 0.21
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F
InChIKey: PSFPATVFAWGHAJ-BUKVSMQUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 591.7, ALogP 6.26, HBA 5, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3F)ccc21
InChIKey: UEKXFCBQNSSAHO-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 485.56, ALogP 3.76, HBA 5, HBD 0, PSA 70.8, QED 0.55
Compound (SMILES): O=S(=O)(NCC(O)/C=C/c1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIKey: SNJRMTIJYHAFRL-VAWYXSNFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.51, ALogP 3.62, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)N(C)C)cc3)C2c2ccccc2)cc1
InChIKey: LAMZIMAABVNXEM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 456.5, ALogP 4.18, HBA 5, HBD 1, PSA 87.15, QED 0.56
Compound (SMILES): COc1ccc(Cn2c(=O)cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2=O)cc1OC
InChIKey: ZXQWVDJZJLUWKY-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant C-terminal 6His-tagged DPP-4 expressed in insect cells incubated for 30 mins by TPE-KFPE fluorescent probe-based assay
Measurement: IC50 = 64.47 nM (pChEMBL 7.190000057220459)
Descriptors: MW 493.54, ALogP 2.06, HBA 9, HBD 1, PSA 115.51, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(CCCOc3ccc4c(C)cc(=O)oc4c3C(C)=O)CC2)c1
InChIKey: XUUNJTRRXBMTHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as inhibition of serotonin-induced calcium mobilization preincubated for 25 mins followed by serotonin induction measured for 30 secs by aequorin-derived luminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 450.54, ALogP 3.9, HBA 7, HBD 0, PSA 72.22, QED 0.29
Compound (SMILES): CC(C)n1nc(-c2ccccn2)c2sccc2c1=O
InChIKey: JCXZTCRWMLFBPW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 271.35, ALogP 3.1, HBA 5, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CCCCCCc1ccc(C(=O)NC(=N)N)cc1
InChIKey: VBNLHTYGZMIOML-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues) ATPase activity expressed in Escherichia coli BL21-CodonPlus-RIL after overnight incubation by BioMol green dye-based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 578.67, ALogP 4.38, HBA 8, HBD 7, PSA 203.66, QED 0.09
Compound (SMILES): CCN1C(=O)CCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)cc21.Cl
InChIKey: JMFUTRFFKAVKHR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 467.61, ALogP 5.89, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CN(C)CCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N
InChIKey: XWTGZBUGLVBBFI-HNNXBMFYSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.4, ALogP 1.3, HBA 4, HBD 2, PSA 85.23, QED 0.53
Compound (SMILES): CCOCCNc1nc2c(s1)C=Cc1cc(Cl)ccc1[C@@H]2c1cn(C)c(=O)[nH]c1=S
InChIKey: YSHXPELIHNYJBY-QGZVFWFLSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5H-5-lambda4,6-lambda4-dipyrrolo[1,2-c:2,1-f ][1,3,2]diazaborinin-3-yl)-propanamido)hexanamido)ethyl)amino)-3-oxopropyl)amino)-4Hbenzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr by furimazine-based NanoBRET assay
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.01, ALogP 4.67, HBA 7, HBD 2, PSA 71.94, QED 0.32