lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1)c1c(O)c2c(oc1=O)CCCC2
InChIKey: SEVMPYOOGNYJBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease assessed as inhibition constant
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 465.53, ALogP 3.83, HBA 7, HBD 2, PSA 133.29, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3nn(C4CCNCC4)cc3c2)ccc1=O
InChIKey: MLKBGDCBWCEUKC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 308.39, ALogP 2.33, HBA 5, HBD 1, PSA 51.85, QED 0.79
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: RFPVZXXXNLRRHN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 313.74, ALogP 3.4, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccccc2)ncc1Cl
InChIKey: WGFLBULLMOATAF-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.82, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccncc4)c3CC[C@H]12
InChIKey: BMMMKLNFEJZQHB-LVJZWUNYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 407.48, ALogP 4.09, HBA 6, HBD 0, PSA 92.42, QED 0.64
Compound (SMILES): CC[C@]1(O)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC#N)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: SHKPRJPQIFWRBP-RGOVMONESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.61, ALogP 5.31, HBA 3, HBD 2, PSA 64.25, QED 0.69
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccco1
InChIKey: QJCJESHARPLDPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 300.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.62, ALogP 2.96, HBA 6, HBD 1, PSA 120.64, QED 0.39
Compound (SMILES): CN1CCN(Cc2csc(-c3ccc4c(c3)c(C(=O)N/N=C/c3ccc5c(c3)OCO5)cn4C)n2)CC1
InChIKey: HIAYWQRJJFSNNI-XODNFHPESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 516.63, ALogP 3.54, HBA 9, HBD 1, PSA 84.22, QED 0.31
Compound (SMILES): Cc1ncc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1
InChIKey: ZLDRQHVDXFPVEX-GDCCIXDYSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 105.77 nM (pChEMBL 6.980000019073486)
Descriptors: MW 597.74, ALogP 1.79, HBA 8, HBD 3, PSA 150.1, QED 0.3
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: PQHKLUCTJTWQSH-GIJQJNRQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 342.74, ALogP 3.49, HBA 4, HBD 2, PSA 100.39, QED 0.43
Compound (SMILES): Cc1nc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)co1
InChIKey: QGMBWOGCDHGIBF-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 516.5, ALogP 5.17, HBA 7, HBD 1, PSA 107.21, QED 0.39
Compound (SMILES): N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1
InChIKey: UZIPRJJBZBJTBL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.47, ALogP 3.71, HBA 4, HBD 2, PSA 94.35, QED 0.79
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2ccn(C)n2)n1
InChIKey: XPBCPSILRZVCHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 311.35, ALogP 1.91, HBA 7, HBD 1, PSA 90.52, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)B(O)OC4)ncc2F)c1
InChIKey: BKFQXQRLAWTHMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 405.2
Compound (SMILES): CCc1cn(C)c(-c2cc3sccc3n2C)n1
InChIKey: NYPBTAHTNSLJIG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 19690 nM (pChEMBL 4.710000038146973)
Descriptors: MW 245.35, ALogP 3.2, HBA 4, HBD 0, PSA 22.75, QED 0.68
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(Cl)c1)c1ccc2c(c1)CCC2
InChIKey: GYTLDBPCUQSKAQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 465.88, ALogP 5.59, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): COCc1cccc(-c2c(F)cc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2F)c1
InChIKey: SGJRXNSOOQZERI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.4, ALogP 4.13, HBA 6, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): NC(=O)c1cccc(-c2ccc3sc(NC(=O)c4ccc(F)cc4C(F)(F)F)nc3c2)c1
InChIKey: SVMFSEOXMIEWOX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-UV-HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.42, ALogP 5.47, HBA 4, HBD 2, PSA 85.08, QED 0.4
Compound (SMILES): O=C([C@H]1C[C@H](O)CN1c1ccc(Cl)cc1)N1CC2COCC(C1)N2Cc1ccc(Cl)cc1
InChIKey: DONGAXKBPGSGCS-ZSTXGWIISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: CCR1 cellular Ca2+-flux assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.4, ALogP 3.04, HBA 5, HBD 1, PSA 56.25, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc(C)cc3F)C[C@H]2C)c(F)c1
InChIKey: DLBBXAJBBGYUEW-HUUCEWRRSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.44, ALogP 3.66, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCCC4)cc(C)nn23)cc1OC
InChIKey: LPCBXQPNRDCSKH-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.44, ALogP 3.63, HBA 6, HBD 0, PSA 51.89, QED 0.72
Compound (SMILES): CNCc1ccc(-c2cccc(Cl)c2)o1
InChIKey: LICXEUMBFGEDNM-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to IVLM methyl-labeled SOS1 catalytic domain (566 to 1046 residues) (unknown origin) by 1H-13C HMQC NMR analysis
Measurement: Kd = 730000 nM (pChEMBL 3.140000104904175)
Descriptors: MW 221.69, ALogP 3.32, HBA 2, HBD 1, PSA 25.17, QED 0.86
Compound (SMILES): CC(C)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: BZWJJBNGNGVBMX-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 437.98, ALogP 4.89, HBA 7, HBD 2, PSA 69.21, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)Nc1cc2cc(Br)ccc2o1
InChIKey: AIKNVNKAEBJFJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 375.18, ALogP 4.54, HBA 3, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2cnccn2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: ICOMPFAXFNNALB-QGTJIUPYSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 33.16 nM (pChEMBL 7.480000019073486)
Descriptors: MW 635.72, ALogP 0.77, HBA 9, HBD 4, PSA 192.09, QED 0.22
Compound (SMILES): CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1
InChIKey: UZIATSFXNVOVFE-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 494.53, ALogP 3.6, HBA 8, HBD 3, PSA 143.56, QED 0.45
Compound (SMILES): COC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: XFHJKWAFLUPDGY-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 556.7, ALogP 4.36, HBA 8, HBD 2, PSA 120.78, QED 0.33
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(C(F)(F)F)cc4)nc3c2)cc1
InChIKey: WNKRRYNGGFDAHQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 478.47, ALogP 6.18, HBA 4, HBD 1, PSA 63.83, QED 0.32
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)cc1
InChIKey: HOYXILOMHMDTBA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 343.81, ALogP 3.96, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(C)c4ccccc4)nn3c2)cc(C)c1O
InChIKey: KBGPVDCWIZHPHV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.45, ALogP 4.89, HBA 5, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CNCCCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ZABLYMWKWWRCFY-KKUMJFAQSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 401.51, ALogP -1.63, HBA 6, HBD 6, PSA 162.65, QED 0.19
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1cn(Cc2ccccc2)cc1C(=O)O
InChIKey: XBRPAQDAFSKATB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.44, ALogP 3.56, HBA 7, HBD 3, PSA 130.48, QED 0.39
Compound (SMILES): O=C(O)C1CCN(c2ccccc2F)C1
InChIKey: VTLGIJLOAQEHFV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 209.22, ALogP 1.74, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)N1Cc1ccc(F)cc1
InChIKey: VJAPXZXYRHHWMX-LADGPHEKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.91, ALogP 5.44, HBA 2, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): CCc1cnc(N2CC=C(c3nc(COc4ccc(-n5cnnn5)cc4F)cs3)CC2)nc1
InChIKey: UDBUZKGJAKYITB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin) assessed as increase in cAMP level by cAMP HTRF assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 464.53, ALogP 3.48, HBA 10, HBD 0, PSA 94.74, QED 0.41
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: HSPAQJZXXJFNJX-ULYLZKHVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response measured after 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1694.7
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)[C@H]21
InChIKey: WPVRNXUYVXQXPY-FMSBCARJSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of human integrin alphaL beta2 assessed as reduction in integrin alphaL beta2/ICAM1 protein-protein interaction by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 603.8, ALogP 6.34, HBA 6, HBD 2, PSA 96.3, QED 0.31
Compound (SMILES): CCCOc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c2ccccc12
InChIKey: AMLHDPZRIMGVGY-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.44, ALogP 5.64, HBA 4, HBD 0, PSA 51.54, QED 0.41
Compound (SMILES): O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)ccc3O[C@@H]3CNC[C@@H]3F)c2s1
InChIKey: JJPFTAGLDCWDFZ-QFBILLFUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.93, ALogP 3.95, HBA 6, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): COc1cc2sc(C(=O)C[C@H](C)C(=O)O)nc2cc1Br
InChIKey: RIADUBQTKKRXQK-LURJTMIESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of full length human STNG R71H/G230A/R293Q mutant expressed in Trichoplusia ni cell membrane incubated for 60 mins followed by addition of [3H]cGAMP by competitive binding assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.21, ALogP 3.36, HBA 5, HBD 1, PSA 76.49, QED 0.83
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: XOKFAPUHFHWDFP-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 584.76, ALogP 7.12, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc(OCC(O)CN3CCN(c4nsc5ccccc45)CC3)cc2)CC1
InChIKey: HDKBYQWMDRGULP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin hydrochloride-induced calcium flux preincubated for 1 hr followed by serotonin hydrochloride addition by calcium 6 dye based FLIPR assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 646.83, ALogP 4.8, HBA 8, HBD 2, PSA 84.41, QED 0.24
Compound (SMILES): Cc1cc(C)c(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c(C)c1
InChIKey: BZDDJIOVJRGLLE-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.98, ALogP 4.69, HBA 7, HBD 2, PSA 69.21, QED 0.6
Compound (SMILES): Cc1c(COc2ccc3cc(CN[C@@H](CO)C(=O)O)ccc3c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: RRFYMJJTJOXIJM-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.56, ALogP 4.7, HBA 6, HBD 3, PSA 97.25, QED 0.31
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cccc(Cl)c2Cl)cc(OC)c1OC
InChIKey: PQBVGIBQQRMLNL-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.46, ALogP 4.77, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: GVJLKAACQAJVQS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.95, ALogP 3.72, HBA 8, HBD 3, PSA 98.31, QED 0.52
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: UXHSEEJCQYWDBB-UENHJXRBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 630.03, ALogP 5.67, HBA 9, HBD 4, PSA 151.74, QED 0.21
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cccc(O)c1
InChIKey: JMZXOLKDVQSLFH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.27, ALogP 1.75, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@H](NC(=O)Oc5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: FRUASAKWCGALLP-FQEVSTJZSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.56, ALogP 4.4, HBA 8, HBD 1, PSA 90.22, QED 0.43
Compound (SMILES): CCC(c1ccccn1)(c1ccccn1)n1ccc2c(NS(=O)(=O)CC)cc(-c3cn(C)c4c(=O)[nH]ccc34)cc21
InChIKey: DBSKJKYNRNKLDP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 566.69, ALogP 5.24, HBA 7, HBD 2, PSA 114.67, QED 0.26
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@H]1CCC(=O)N1c1cccs1
InChIKey: PVIQKWMPRWBULF-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: IC50 = 217.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.83, ALogP 4.23, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(CCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: PKMZUAXESPQESL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.95, ALogP 4.15, HBA 4, HBD 3, PSA 81.67, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccccc2F)nc1
InChIKey: PDAOIFFWCOJIQP-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 350.4, ALogP 3.52, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)CC1
InChIKey: IIQHTWBDNWASLM-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 585.6, ALogP 4.19, HBA 7, HBD 1, PSA 105.67, QED 0.35
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(OC4CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: PEGMYBPSOJUACO-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.56, ALogP 5.22, HBA 6, HBD 0, PSA 53.05, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O
InChIKey: JQDSWQNMLLRDDE-FEZLTFFESA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1047.23
Compound (SMILES): O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: KNHSYXWNRLZCMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cell microsomes using fluorescent substrate in presence of NADPH by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.59, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc3c(c2)OCO3)CC1
InChIKey: YHGAJZDLFADOEV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 448.49, ALogP 5.09, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: BNMRBSLYMNBOOG-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 573.49, ALogP 6.34, HBA 5, HBD 2, PSA 96.36, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: DPJOCKBKVIJGOF-JWCTUAFDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.61, ALogP 5.54, HBA 3, HBD 1, PSA 43.78, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: SLEBMTXPESCTHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.36, ALogP 3.04, HBA 5, HBD 2, PSA 88.39, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)c1ccccc1.Cl
InChIKey: OZQBUECTNOJVRE-INXKOZGQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.25, ALogP 3.74, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CCSc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCO3)cc(SCC)n1
InChIKey: KKPFLYJHQYEVFI-LXANVCGNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.81, ALogP 6.43, HBA 10, HBD 1, PSA 100.73, QED 0.18
Compound (SMILES): Cc1ncn(C)c1-c1nnc([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2)[nH]1
InChIKey: PNQIQHHNPPBBTK-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 446.48, ALogP 4.33, HBA 5, HBD 1, PSA 79.7, QED 0.65
Compound (SMILES): Cc1ccnc(-n2nc(C)c3cc(C(=O)c4ccccc4O)cnc32)c1
InChIKey: NVWKOFDSLCENBA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.37, ALogP 3.37, HBA 6, HBD 1, PSA 80.9, QED 0.58
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCNC2)n1
InChIKey: OBJFSRNJQUTBTL-SZMVWBNQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.61, ALogP 0.74, HBA 7, HBD 3, PSA 120.5, QED 0.56
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2-c2ccc(F)cc2)cc1
InChIKey: PJEYODCOZHPPSB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 616.48, ALogP 9.19, HBA 6, HBD 1, PSA 90.38, QED 0.18
Compound (SMILES): C#CCSC[C@@H](N)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RQEAKROSQBFIOT-LJQANCHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.59, ALogP 3.12, HBA 5, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ncnc(-c4ccccc4)c3O)nc2c1
InChIKey: SUHDNPFGNXJFEB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human activated factor VII using H-D-Lle-Pro-Arg-pNA as substrate by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.35, ALogP 2.68, HBA 5, HBD 4, PSA 124.56, QED 0.34
Compound (SMILES): N=C1NC[C@H](CC2CCCCC2)N1C[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1Cl
InChIKey: GTFUKEOHKVSZPM-SFTDATJTSA-N
Target: Serine/threonine-protein kinase LMTK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q04
Assay: Inhibition of LMTK3 (unknown origin)
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 505.08, ALogP 4.11, HBA 4, HBD 4, PSA 105.52, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)cc(=O)n(Cc2nc(C)c3cc(C)ccc3n2)c1=O
InChIKey: QFTPYPUUVNUVMX-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 432.53, ALogP 1.57, HBA 8, HBD 1, PSA 99.04, QED 0.63
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)c1ccccc1O
InChIKey: MIJGXYHZJSWURY-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-LJQANCHMSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): CCSc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc3c2OCO3)cc(SCC)n1
InChIKey: KMZYSXVQKFVYRN-QLWXXVCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 670.7, ALogP 7.33, HBA 9, HBD 1, PSA 76.94, QED 0.16
Compound (SMILES): O=C(O)c1cnn(-c2nc3ccn(Cc4ccc(-c5ccccc5)cc4)c3c(=O)[nH]2)c1
InChIKey: KROTXUCPWRNZDM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 411.42, ALogP 3.32, HBA 6, HBD 2, PSA 105.8, QED 0.46
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: LXWJOSNIOMYQMS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 908.26, ALogP 10.3, HBA 8, HBD 3, PSA 106.02, QED 0.03
Compound (SMILES): Nc1cc(F)c(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cn1
InChIKey: TXJGOKZAFCPPSJ-HNNXBMFYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 351.43, ALogP 3.57, HBA 5, HBD 3, PSA 75.86, QED 0.67
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)cccn3n2)n1
InChIKey: CRERSSWCJYYZDA-DNVSUFBTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.49, ALogP 3.55, HBA 9, HBD 1, PSA 80.47, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: MFPGOUBKSSRDRG-WKAYBPMHSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to human Menin expressed in Escherichia coli BL21 (DE3) assessed as inhibition of Menin/MLL1 protein-protein at 20 degree C by isothermal titration calorimetry
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 2056.29
Compound (SMILES): Cc1cccc(C)c1Cn1ccc2c(NS(C)(=O)=O)cc(-c3cn(C)c4c(=O)[nH]ccc34)cc21
InChIKey: NLYJWARCUOIKRE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 474.59, ALogP 4.52, HBA 5, HBD 2, PSA 88.89, QED 0.39
Compound (SMILES): Cc1cc(-c2nc(-c3ccccc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CCC3)ccn1
InChIKey: SULRFWSPUNFDAD-GSDGAUQMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.54, ALogP 5.39, HBA 5, HBD 0, PSA 79.53, QED 0.54
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: XEFPRVONPORJSI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.44, ALogP 4.88, HBA 7, HBD 1, PSA 108.96, QED 0.4
Compound (SMILES): COc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: GBGQVKUZCXSIOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 570.7, ALogP 3.44, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5cccc(F)c5)cc4)cccn23)cn1.Cl
InChIKey: IVNDJZMQIBSXSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 480.54, ALogP 5.84, HBA 5, HBD 1, PSA 68.52, QED 0.32
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC/C(C)=N/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccccc2)n1
InChIKey: VVGDOFKPSNGUQP-QBSJXOACSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 602.21, ALogP 7.77, HBA 10, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: KDSBEDWVRJKILQ-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.65, ALogP 1.96, HBA 5, HBD 3, PSA 114.61, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: ONWUZLTWJSDCTN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 395.42, ALogP 2.6, HBA 8, HBD 1, PSA 116.6, QED 0.72
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2n1
InChIKey: ZHYQXNHKCYGNLL-JHDBRMJESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1475.33
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2ccccc2Cl)C1
InChIKey: AZNRJSXNHABCQU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 285.82, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): COc1ccc(OCC2c3sc(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: PIMWEPWLSMVQOH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.95, ALogP 5.24, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: YBXRSCXGRPSTMW-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells incubated for 15 mins by TR-FRET based competition binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.44, ALogP 2.65, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1C
InChIKey: MYOOMAXXNQZCOH-KRWDZBQOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 443.54, ALogP 4.04, HBA 6, HBD 2, PSA 102.68, QED 0.57
Compound (SMILES): Cc1nn(-c2ccncn2)c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: ZUJRQGRTNDERJZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.34, ALogP 2.46, HBA 7, HBD 1, PSA 93.79, QED 0.58
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccccc2)[C@H](c2ccccc2)O1.[I-]
InChIKey: HERDQXDYIAMKFW-SFZWVAMRSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.43, ALogP 3.59, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C)c3c2)CC1
InChIKey: SPKQTQHGAWZQEL-UHFFFAOYSA-N
Target: Toll-like receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15455
Assay: Antagonist activity at human TLR3 overexpressed in HEK-Blue cells assessed as inhibition of Poly IC-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by Poly IC stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 407.56, ALogP 4.56, HBA 4, HBD 2, PSA 49.52, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)B(O)OC4)ncc2C)c1
InChIKey: OHYIVRNVWHDTJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 401.24
Compound (SMILES): Cc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CC(C)C(=O)O)cc2F)c(F)c1
InChIKey: LFTHRSISZJDIMD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin)
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 489.44, ALogP 6.4, HBA 4, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): Cc1c(C(=O)O)cc(C(F)(F)F)n1-c1ccccc1
InChIKey: DQDNOIGJXWLTGY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 269.22, ALogP 3.5, HBA 2, HBD 1, PSA 42.23, QED 0.91