lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cc[nH]n1
InChIKey: BSMIWEIIPZVSNS-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 564.64, ALogP 5.78, HBA 8, HBD 2, PSA 98.45, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4O[C@H](C)C[C@@H]2[C@@H]34)cc1
InChIKey: JPTDGZCEMUHONQ-PMDAHKDNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorescence assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 616.78, ALogP 3.83, HBA 8, HBD 2, PSA 123.63, QED 0.37
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3cncc(C(N)=O)n3)c2)C1=O
InChIKey: ZLNYSRNJPFWSAA-SFHVURJKSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 336.35, ALogP 0.19, HBA 5, HBD 2, PSA 109.41, QED 0.76
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: WBNNDVHEYKCPTK-DIRVUIKWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1957.92
Compound (SMILES): O=C1NC(=O)C(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccccc2)C(=O)N1
InChIKey: KKAKELKYDXEHTQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 392.8, ALogP 2.94, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccccn3)C2)cn1
InChIKey: FTVYETAUGRLCJB-SOFGYWHQSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.4, ALogP 2.46, HBA 4, HBD 1, PSA 75.19, QED 0.87
Compound (SMILES): O=C1c2ccccc2CN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: INCORVUFHIEXTN-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 392.41, ALogP 4.09, HBA 3, HBD 1, PSA 45.47, QED 0.57
Compound (SMILES): O=C(c1ccco1)n1nnc2ccccc21
InChIKey: AFORMRZDGRLVBW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 213.2, ALogP 1.71, HBA 5, HBD 0, PSA 60.92, QED 0.62
Compound (SMILES): O=C(CCCCCc1ccc(C(F)(F)F)cc1)N1CCOC1=O
InChIKey: MPHVZVTVRCXATQ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 329.32, ALogP 3.79, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): NC(=O)c1cncc(NS(=O)(=O)c2cc(Cl)ccc2OC(F)(F)F)c1
InChIKey: CQUTZNUBABXTRE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 395.75, ALogP 2.53, HBA 5, HBD 2, PSA 111.38, QED 0.81
Compound (SMILES): N[C@@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C[C@H]1O
InChIKey: HUEXJRRSSHIGFJ-VQIMIIECSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.48, ALogP 1.96, HBA 9, HBD 3, PSA 117.49, QED 0.44
Compound (SMILES): CC(=O)NCc1ncc2cc(COc3ccc(C(=O)NCc4cccnc4)cc3)n(CCC3CCCCC3)c2n1
InChIKey: UIPIXKZAQGWEHR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal 6His-tagged human NAMPT (unknown origin) expressed in Escherichia coli Rosetta (DE) cells incubated for 1 hr by bradford assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 540.67, ALogP 4.94, HBA 7, HBD 2, PSA 111.03, QED 0.28
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc(OCCN4CCC(C)CC4)cc3o2)cc(OC)c1OC
InChIKey: WSYQKTYWCBAARW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 453.54, ALogP 4.6, HBA 7, HBD 0, PSA 70.37, QED 0.49
Compound (SMILES): CN(C)C(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: SMGLDHDBTMJYHQ-MIWRREBKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 524.65, ALogP 4.12, HBA 4, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): Nc1cc(OCCNCc2ccc(S(=O)(=O)F)cc2)ccn1
InChIKey: OJWQOESXUVIZMC-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.36, ALogP 1.49, HBA 6, HBD 2, PSA 94.31, QED 0.59
Compound (SMILES): CCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC)cc1
InChIKey: ARUYAYCHCTTZBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 434.56, ALogP 4.93, HBA 4, HBD 1, PSA 68.17, QED 0.45
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1c[nH]c2ccccc12
InChIKey: ONOKTFYAQLOIIC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as reduction in D2-HG level after 30 mins by resazurin-based fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.47, ALogP 4.4, HBA 5, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): COc1ccc([C@@H](C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(O)no2)cc1
InChIKey: DSPIRKOGNQDWIV-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.55
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ONCNXZYLXTZCOJ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.62, ALogP 7.07, HBA 4, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): COc1cccc(-n2cc(NC(=O)Cc3ccc(OC)c(OC)c3)cn2)c1
InChIKey: OYJJEUXAKSZZFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.41, ALogP 3.08, HBA 6, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): COc1cccc2c1C(NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
InChIKey: VXCGFRXCCASLLO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 383.42, ALogP 2.86, HBA 5, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(N)n4)s3)nc3ccccc31)C2
InChIKey: XGOJEPJETCHLMD-MMRSVLEYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 499.6, ALogP 4.13, HBA 8, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): O=C([C@@H]1CSCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: ZYTAIZIRDNQZKZ-QFIPXVFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.45, ALogP 4.93, HBA 4, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CN(C)c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: WUEJJIGFCXVRSQ-PEBGCTIMSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3H]-inositol phosphate accumulation measured after 90 mins by anion exchange chromatographic method
Measurement: EC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 511.21, ALogP -1.73, HBA 13, HBD 6, PSA 247.64, QED 0.2
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: PATMYSWCNGCHOB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.51, ALogP 4.8, HBA 5, HBD 1, PSA 108.68, QED 0.33
Compound (SMILES): c1ccc2c(NCCCCCCSSCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: OKDAARBXBBTTDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 626.98, ALogP 10.57, HBA 6, HBD 2, PSA 49.84, QED 0.09
Compound (SMILES): COc1ccc(CNc2ccnc3oc4ccc([N+](=O)[O-])cc4c23)cc1
InChIKey: ARGHVEBVLOSWSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 349.35, ALogP 4.51, HBA 6, HBD 1, PSA 90.43, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2cc(O)c3c(c2)O[C@H](c2ccc4c(c2)O[C@@H](c2ccc(O)c(OC)c2)[C@H](CO)O4)[C@@H](O)C3=O)ccc1O
InChIKey: ICNTXFDSGDATDA-VHFBVZHKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli (DE3) incubated for overnight by Th-S fluorescence staining based UV-Vis spectrophotometer
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 658.61, ALogP 3.99, HBA 13, HBD 5, PSA 190.67, QED 0.1
Compound (SMILES): c1cncc(-n2cnc3ccc(-c4ccnc5[nH]ccc45)cc32)c1
InChIKey: PZNPKRFWZLCLBC-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 311.35, ALogP 3.96, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: GRMGIEGXDXUPSI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.36, ALogP 2.49, HBA 3, HBD 1, PSA 43.78, QED 0.95
Compound (SMILES): NC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccn1
InChIKey: CKZUCRHCJYOODQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.53, ALogP 2.77, HBA 7, HBD 1, PSA 84.58, QED 0.57
Compound (SMILES): O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: QRCGZVVZRATLQP-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human recombinant SIRT6 assessed as reduction in NAD+-dependent deacetylase activity using Arg-His-Lys-Lys(epsilon-acetyl)-AMC substrate and NAD+ by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.36, ALogP 3.14, HBA 5, HBD 3, PSA 124.01, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1
InChIKey: WSPHMGORSRQULF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells by automated patchXpress electrophysiology method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 719.82, ALogP 7.23, HBA 10, HBD 3, PSA 141.92, QED 0.11
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: ZHEVAAQPJJSDKB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.61, ALogP 4.68, HBA 7, HBD 1, PSA 90.29, QED 0.5
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: XYDAZVRNJCOJIB-UHFFFAOYSA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 525.66, ALogP 4.27, HBA 10, HBD 2, PSA 94.57, QED 0.36
Compound (SMILES): CC1=Cc2ccc3c(c2C(=O)C1=O)CC(C)(C)CC3
InChIKey: RIWOESUABLTVEM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 254.33, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)cc(Cl)c(Cl)c12
InChIKey: KRHKTSQLQLRHIE-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.56, ALogP 3.84, HBA 2, HBD 3, PSA 90.39, QED 0.74
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc([C@H]4CC[C@H](C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: OLKDVNRJRHYWKX-SHTZXODSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.54, ALogP 3.45, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=NN(c1ccccc1)c1ccccc1
InChIKey: PBZZVXBMJFPXSN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.26, ALogP 4.94, HBA 3, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): COc1ccc(CN(CCCC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
InChIKey: RFYVNFBJQLLGRF-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 372.42, ALogP 2.68, HBA 5, HBD 3, PSA 99.1, QED 0.44
Compound (SMILES): CC1CCCC(=O)N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: YBCNLHCGDVOMHJ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 372.42, ALogP 3.83, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): Cc1ccsc1CN1CCC2(CC1)CCN(Cc1ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc1)C2
InChIKey: KLDMEYWDXRXQBY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of SDF-1 binding to CXCR4 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.74, ALogP 4.83, HBA 6, HBD 2, PSA 84.15, QED 0.32
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cnc3ccc(Cl)nn23)c1
InChIKey: MRCARQCPCOLUQV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.8, ALogP 1.87, HBA 6, HBD 1, PSA 85.59, QED 0.76
Compound (SMILES): Nc1cc(N2CCNCC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
InChIKey: YCHGCBUBVUTGJP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 452.65, ALogP 2.48, HBA 8, HBD 5, PSA 103.16, QED 0.33
Compound (SMILES): O=C(O)CCCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC21
InChIKey: JGFADZYQJAIELJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 476.57, ALogP 5.3, HBA 4, HBD 1, PSA 87.15, QED 0.56
Compound (SMILES): CCOc1cc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)c(F)c2)c[nH]c1=O
InChIKey: QQKGRWXVVZAZJJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 561.58, ALogP 5.38, HBA 5, HBD 3, PSA 89.7, QED 0.32
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(CC(c3ccccc3)c3ccccc3F)s2)cc1
InChIKey: HYWPTFUQFYDUAL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 475.55, ALogP 5.32, HBA 5, HBD 2, PSA 92.18, QED 0.34
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: IIJORMBEWMYDEN-FRKKMCEPSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 949.04, ALogP 7.06, HBA 13, HBD 3, PSA 200.49, QED 0.08
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: PFGZMOFKFMHFDK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 5.29, HBA 4, HBD 0, PSA 46.84, QED 0.43
Compound (SMILES): CCc1cccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIKey: HEUCNNISZPLMTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.41, ALogP 4.37, HBA 5, HBD 1, PSA 80.66, QED 0.53
Compound (SMILES): C#CCCC(=O)N[C@H]1CSCc2ccc(cc2)CSCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)N1
InChIKey: DWBJVTAHIJUEBV-RYCDKEGDSA-N
Target: EH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4M9
Assay: Inhibition of fluorescence-labelled cNPF1 probe binding to GST-fused EHD1 EH domain (unknown origin) expressed in Escherichia coli BL21 cells pretreated for 30 mins followed by fluorescence-labelled cNPF1 probe addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 994.16, ALogP 0.1, HBA 12, HBD 10, PSA 324.63, QED 0.09
Compound (SMILES): CCc1cc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)cc1O
InChIKey: ILPQRCXIAXLJCC-UHFFFAOYSA-N
Target: Cell cycle histidine kinase CckA (SINGLE PROTEIN), Caulobacter vibrioides
UniProt: Q9X688
Assay: Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escherichia coli in presence of varying levels of ATP measured every 60 secs for 2 hrs by PK/LDH enzyme coupled assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 324.38, ALogP 4.03, HBA 4, HBD 3, PSA 78.37, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(CCCNC(=O)c2ccc(O)cc2)cc1
InChIKey: LZVJABSYVSCBNL-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 311.43, ALogP 4.05, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3cccs3)ccc12
InChIKey: AMAFEJDZNWWFOR-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 315.35, ALogP 3.61, HBA 3, HBD 3, PSA 90.39, QED 0.67
Compound (SMILES): CC(C)N[C@H]1C[C@H](C(=O)N[C@H]2CC[C@H](Nc3nc(N[C@H](C)CO)nc4ccc(-c5ccccc5)cc34)CC2)C1
InChIKey: SGXRWXNSBFXSEC-VKQKEIENSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.72, ALogP 4.71, HBA 7, HBD 5, PSA 111.2, QED 0.26
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)Nc1ccc2cn[nH]c2c1
InChIKey: FQCGQYUGNCXABM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 329.36, ALogP 3.36, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CP(=O)(O)O)cc2)cc1
InChIKey: NFXLTDWCJNVJJT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.41, ALogP 3.87, HBA 4, HBD 2, PSA 100.9, QED 0.59
Compound (SMILES): C=C(OC(=O)N1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: XJXAZBCFRJTJGS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of CD1 mouse FAAH
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 307.39, ALogP 4.95, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1cc(C)c(C(N)=O)cn1
InChIKey: PGVQZGVLNCTMCJ-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 166.18, ALogP 0.5, HBA 3, HBD 1, PSA 65.21, QED 0.7
Compound (SMILES): COc1ccc2oc(=O)c(-c3ccc(OC)nn3)cc2c1
InChIKey: UENDJNMIDQUDHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 284.27, ALogP 2.27, HBA 6, HBD 0, PSA 74.45, QED 0.69
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: AGYYEUYTMBCNEG-OAQYLSRUSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 449.89, ALogP 3.73, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): O=C(Cc1cccc(F)c1F)N1CCC(c2ccc3c(c2)OCO3)C1
InChIKey: DCFHLNWEQZANHL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 345.35, ALogP 3.25, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Clc1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3
InChIKey: TVMZJGXLQAFRHU-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.77, ALogP 2.55, HBA 4, HBD 0, PSA 30.29, QED 0.75
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(N=C=S)c2)n1
InChIKey: SCZWBTGOWFCNSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): CC(=O)N1CCN(Cc2ccccc2)c2ccccc21
InChIKey: KDRAZPQFJFVHRC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 3.06, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CCCC(=O)N/N=C/c2ccccc2O)n(C)c1=O
InChIKey: XJVSPEKDSQVFJO-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 503.56, ALogP 1.72, HBA 10, HBD 3, PSA 135.54, QED 0.22
Compound (SMILES): CCn1ncc2cc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21
InChIKey: ORQWMOTVOREEOM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.56, ALogP 2.65, HBA 7, HBD 1, PSA 106.58, QED 0.51
Compound (SMILES): O=C1OCCN1C(=O)c1ccc(Oc2ccc(O)cc2)cc1
InChIKey: JLMDYNWLRBFYCV-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.28, ALogP 2.78, HBA 5, HBD 1, PSA 76.07, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: DYDLOWGVDJCVOV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.62, ALogP 5.35, HBA 4, HBD 1, PSA 62.54, QED 0.32
Compound (SMILES): Cc1nc(N)c2cnn(C3CCN(C(=O)c4ccc(S(=O)(=O)F)cc4)CC3)c2n1
InChIKey: LOCKTYLDSLKJBO-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.45, ALogP 1.85, HBA 8, HBD 1, PSA 124.07, QED 0.64
Compound (SMILES): Nc1ncnc2c1ccn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1
InChIKey: STSQSRRMLHZFPL-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.44, ALogP 2.15, HBA 7, HBD 1, PSA 111.18, QED 0.67
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccccn3)c12
InChIKey: XGOLOCRNSWYSTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.4, HBA 6, HBD 2, PSA 85.95, QED 0.65
Compound (SMILES): COC(=O)COc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FRTXKVAQGAPQLV-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha level using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 40830 nM (pChEMBL 4.389999866485596)
Descriptors: MW 313.31, ALogP 3.32, HBA 5, HBD 0, PSA 78.67, QED 0.35
Compound (SMILES): COc1cc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: RGYFPBUEIGRAJR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 541.58, ALogP 4.02, HBA 8, HBD 1, PSA 101.42, QED 0.23
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)c(F)c2)c(F)c1
InChIKey: HOZQKYKTCAFKET-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.79, ALogP 6.16, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)cc1
InChIKey: KMALCYBDCXVPKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.55, ALogP 2.44, HBA 6, HBD 2, PSA 120.49, QED 0.37
Compound (SMILES): CCC1(CC)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: SKZDPIOMNAVCBV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 466.6, ALogP 4.47, HBA 4, HBD 0, PSA 56.75, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIKey: RNILIIWOIISWGJ-IDISGSTGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.61, ALogP 7.16, HBA 3, HBD 3, PSA 81.67, QED 0.36
Compound (SMILES): O=C(NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: OJAMDTRMLFVNDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by addition of substrate measured after 5 mins
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 512.01, ALogP 5.86, HBA 5, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccccn2)SC1=S
InChIKey: GGDHYJKMXDEMCC-CLFYSBASSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 294.36, ALogP 1.76, HBA 5, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@@H](C)C(=O)[C@]12C
InChIKey: OJCUHOMXXINHDN-HSPKRFAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.51, ALogP 2.66, HBA 6, HBD 1, PSA 97.74, QED 0.48
Compound (SMILES): COc1ccc(CC(OC(C)=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIKey: OXSGFQXFJBKQHO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.48, ALogP 4.74, HBA 6, HBD 0, PSA 63.22, QED 0.61
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cc(Cl)nc(Cl)c3)ccc12
InChIKey: WTVFZAMYMKFSNE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.32, ALogP 4.17, HBA 5, HBD 1, PSA 71.89, QED 0.68
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CNCCO3)C2)c1
InChIKey: NHTHNSRKHIXMKL-BNDRHBIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 555.69, ALogP 4, HBA 6, HBD 3, PSA 100.13, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc(OC3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIKey: OTXIWIXBZNTJGG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.48, ALogP 4.16, HBA 6, HBD 2, PSA 111.71, QED 0.52
Compound (SMILES): c1cc(Nc2nc(N3CCOCC3)nc3c2ncn3C2CCCC2)ccc1CN1CCOCC1
InChIKey: YQSOOYPNWTUJBB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.59, ALogP 3.35, HBA 9, HBD 1, PSA 80.57, QED 0.6
Compound (SMILES): Cc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: KQLMKDVBZAWJSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 473.54, ALogP 1.75, HBA 11, HBD 1, PSA 115.65, QED 0.41
Compound (SMILES): CC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C(C)C
InChIKey: ORNXQDLRPQLTAL-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.6, ALogP 3, HBA 8, HBD 3, PSA 111.72, QED 0.55
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCc1ccccc1
InChIKey: GLUXNKKPLGJKCG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 60560 nM (pChEMBL 4.21999979019165)
Descriptors: MW 303.37, ALogP 3.16, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Nc1nc2[nH]c(CCC#Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1
InChIKey: GNWFLMUDKOYTGP-HNNXBMFYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.43, ALogP 0.26, HBA 7, HBD 6, PSA 204.15, QED 0.26
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(C4CCCCC4)c3c2)cc1
InChIKey: MLDKHWBNIQMXSP-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 456.62, ALogP 6.39, HBA 5, HBD 1, PSA 63.69, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DVNLPYWUFMLUBP-ZHBUQYONSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin2 recruitment after 20 mins by BRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 813.05, ALogP 1.37, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CNC(=O)C2)cc1
InChIKey: NPAQBDQEMKKBJM-IZZNHLLZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.66, ALogP 4.74, HBA 5, HBD 1, PSA 91.31, QED 0.44
Compound (SMILES): O=C(NNC(=O)c1ncccc1O)c1ccc(C(F)(F)F)cc1
InChIKey: CFHPFQKKUNCKND-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 325.25, ALogP 1.88, HBA 4, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(-c4n[nH]c(=O)o4)cc3)nc2c1
InChIKey: GZRFDDHLCRANKM-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 511.32, ALogP 5.55, HBA 7, HBD 2, PSA 123.25, QED 0.31
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CC(C)(C)O)c(C(F)(F)F)c2)c(F)c1
InChIKey: LRICQCBDYKWUDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 506.5, ALogP 5.09, HBA 4, HBD 3, PSA 91.42, QED 0.37
Compound (SMILES): O=C(O)c1ccc(OCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1F.[Br-]
InChIKey: UXRACSXODQIRNL-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 599.75, ALogP 9.19, HBA 2, HBD 1, PSA 46.53, QED 0.09
Compound (SMILES): COc1cc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cccc(F)c2)cnc1OC
InChIKey: WPESJVVJFUKWOM-GGXMVOPNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.49, ALogP 5.53, HBA 7, HBD 1, PSA 76.94, QED 0.26
Compound (SMILES): c1cc2ccc(-c3ccnc4[nH]ccc34)cc2cn1
InChIKey: USDXILWDTUBLBF-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55