lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)NCc1ccc(F)c(OC)c1
InChIKey: YZGYCHRLCJEIEV-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 211.24, ALogP 1.86, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)=O)CC5)cc4)n[nH]c3n2)c1Cl
InChIKey: KZDSUXJOUIPKGV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 569.45, ALogP 4.87, HBA 7, HBD 2, PSA 112.68, QED 0.34
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3cccnn3)CC2)CC1
InChIKey: UAAGWJXNZLCONN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulatory activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as as increase in acteylcholine-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol/acetylcholine by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 3.12, HBA 6, HBD 0, PSA 54.38, QED 0.83
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3cccnc3)cc2)cc1CC(=O)O
InChIKey: KXHPLSHTOABRTL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 602.61, ALogP 6.31, HBA 7, HBD 1, PSA 99.24, QED 0.19
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: YSYJFFPJFHCWSH-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 320.35, ALogP 2.68, HBA 3, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1OC
InChIKey: XADHNQXCNDZIKP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 642.75, ALogP 3.7, HBA 13, HBD 2, PSA 171.82, QED 0.15
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccc(N)cc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(C)C)c1
InChIKey: KDFREDAEEQQCFD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 597.77, ALogP 5.81, HBA 7, HBD 2, PSA 91.79, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@@H](CN)c1ncc(CO)s1
InChIKey: BILBXEUAJZPBIW-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition and measured for 10 to 30 mins by LC-MS/MS analysis
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 425.44, ALogP 2.78, HBA 6, HBD 4, PSA 116.92, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccccc2F)c2c([nH]c1=S)CCCC2
InChIKey: WDZNTPNAEZGDSU-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 2541 nM (pChEMBL 5.590000152587891)
Descriptors: MW 284.36, ALogP 4.3, HBA 2, HBD 1, PSA 39.58, QED 0.79
Compound (SMILES): COc1ccc2nc(C)cc(NNC(=O)c3ccc(F)cc3)c2c1
InChIKey: DRVAZFUNEVUHRZ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 2906 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.34, ALogP 3.45, HBA 4, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: TUIBDAKMRHWAJO-IQXXSZHYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1577.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: PESUUIPTWNTJKA-MHZLTWQESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 582.48, ALogP 6.37, HBA 4, HBD 3, PSA 111.73, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: PUQKXRYUFLFLJY-BHGPCQQHSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1958.3
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XZXOYWCOHDIXNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.56, ALogP 6.2, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H](c1cccc(Cl)c1)C(F)(F)F
InChIKey: MVLVKGUIKWTPRD-IRXDYDNUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 141.72 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.8, ALogP 4.71, HBA 2, HBD 3, PSA 65.12, QED 0.57
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@@H](O)C4)cc23)CC1
InChIKey: SQSASMLYFCBHPV-OAQYLSRUSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 444.58, ALogP 4.47, HBA 6, HBD 1, PSA 61.72, QED 0.63
Compound (SMILES): CCOC(=O)c1cccc(Nc2cc(OC)cc3ccccc23)c1
InChIKey: UCMCQFKDMRVNDS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Uncompetitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 321.38, ALogP 4.77, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: RJZNJWAMGFTKNP-GOXHPXGISA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8225 nM (pChEMBL 5.079999923706055)
Descriptors: MW 879.78, ALogP -9.44, HBA 22, HBD 14, PSA 476.86, QED 0.04
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(F)cc1
InChIKey: ZWOGDTJABZSCJD-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CCC(C)C1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2
InChIKey: XXHAOEBDJOPGRH-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 4.48, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1cc(=O)c2c(=O)n(-c3nc4ccccc4s3)[nH]c2[nH]1
InChIKey: HFSWBXBZBABYKP-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 298.33, ALogP 1.93, HBA 5, HBD 2, PSA 83.54, QED 0.56
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2ccc(F)cc2F)C2CCCC2)n1
InChIKey: BVFUOBWBJRVLRD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.43, ALogP 2.81, HBA 7, HBD 0, PSA 78.17, QED 0.76
Compound (SMILES): Nc1n[nH]c(NCc2ccccc2Oc2ccccc2)n1
InChIKey: OQWJPOYPRUFCOO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using luminogenic substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.32, ALogP 2.79, HBA 5, HBD 3, PSA 88.85, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: WEVCINXYQNPXDG-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(OC)cc3)cc2)ccc1N
InChIKey: PBQDGEKTDHPEJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF V600E mutant catalytic domain (416 to 766 residues) expressed in baculovirus expression system using human His6-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [33P-gamma]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 391.43, ALogP 3.68, HBA 5, HBD 3, PSA 102.68, QED 0.56
Compound (SMILES): CCN(Cc1ccc(OC)cc1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: MXONEOUVLDILIN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 4737.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 372.47, ALogP 4.85, HBA 3, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2ccc(Br)cc2)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccc(Br)cc2)cc1
InChIKey: GOJHKUQOTUCVQG-VMTVTTGYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 639.31, ALogP 3.78, HBA 8, HBD 2, PSA 122.74, QED 0.23
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(Cl)cc(Cl)c2o1
InChIKey: RIRQEBNEBGRASB-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.4, ALogP 6.79, HBA 6, HBD 1, PSA 83.73, QED 0.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ZAPOGCPIASFEPI-OQYWCQPISA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1331.55
Compound (SMILES): CCSP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: DPWUIFSNYYMDBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 726.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.39, ALogP 2.98, HBA 5, HBD 1, PSA 86.46, QED 0.8
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1OC
InChIKey: LTXIWGKPXJBTIW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.89, ALogP 3.45, HBA 6, HBD 1, PSA 82.45, QED 0.62
Compound (SMILES): O=C(c1ccccc1)N1CCn2nc(-c3ccccc3)cc2C1
InChIKey: QBIPJEOESUZIMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 303.37, ALogP 3.21, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QUBBGXBNYIKNNA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.73, ALogP 7.96, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccc1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: KFAITNHDJLYUSZ-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 695.09, ALogP 4.56, HBA 5, HBD 4, PSA 133.47, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(F)cc2)cc1
InChIKey: MDNGVNGUCZXHHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.46, ALogP 1.8, HBA 6, HBD 1, PSA 107.52, QED 0.68
Compound (SMILES): CC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)(C)O)[C@H]3C/C=C(/C)[C@@H]2CC1=O
InChIKey: MXRDKYJNQZLJKG-GLXKOJNESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90 alpha by Surface plasmon resonance analysis
Measurement: Kd = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 316.44, ALogP 3.61, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc1C
InChIKey: ZTNWTVVQAQGDNV-NQANJDNISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 571.71, ALogP 2.34, HBA 8, HBD 6, PSA 148.71, QED 0.25
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SNTCWGULGWNULG-NBQGWQKBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 2826.4
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BCSLLNAZNSYSSH-FTTUXXPISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 2870.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(C)c(N)nc2=O)cc1
InChIKey: ZWFAJZOZSRLOCU-LOSJGSFVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 571.7, ALogP 1.58, HBA 9, HBD 3, PSA 156.85, QED 0.28
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6[C@H]5CC[C@@H](CO)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: MBTFTXKNEPGJDJ-IYNWFLGGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged human IRAK4 (2 to end residues) expressed in baculovirus infected Sf9 cells using Ser/Thr 7 peptide as substrate in presence of ATP after 1 hr by Z'-LYTE assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 903.96, ALogP 4.66, HBA 13, HBD 3, PSA 184.87, QED 0.1
Compound (SMILES): Cc1cccc(-c2nn(C(C)(C)C)c(N)c2C(N)=O)c1
InChIKey: HCBKSVQVKSTGLE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.35, ALogP 2.29, HBA 4, HBD 2, PSA 86.93, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: OUOKFIWGARNWSC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.46, ALogP 7, HBA 4, HBD 1, PSA 29.33, QED 0.32
Compound (SMILES): Cc1cccc(Cl)c1CN1C[C@H](C)[C@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCC3)CC2)C1
InChIKey: QQFJWVDGLRZHFD-CCLHPLFOSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Antagonist activity at CX3CR1 (unknown origin) expressed in mouse B300 cells assessed as inhibition of fractalkine-induced chemotaxis incubated for 30 mins and measured after 3.5 hrs by Cell Titer assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.07, ALogP 4.25, HBA 4, HBD 2, PSA 72.88, QED 0.54
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(=O)Nc2ccccc2)nc1OCCO
InChIKey: ODOHYBAWFJRUBM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of radioligand from ETB receptor in human placenta cell membranes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 592.67, ALogP 5, HBA 9, HBD 3, PSA 148.97, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)cn2)CC1
InChIKey: RCGUJMAODPHJSP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.47, ALogP 5.06, HBA 4, HBD 1, PSA 48.05, QED 0.49
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AJPUWDQEPRUPMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.62, ALogP 5.75, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3cc(F)ccc3o2)c(N)nc1N
InChIKey: KZJJECFERYVLOO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 329.3, ALogP 0.82, HBA 7, HBD 5, PSA 169.93, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AOUJYKTVAHPJSB-QMMMGPOBSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.21, ALogP 2.16, HBA 4, HBD 2, PSA 73.8, QED 0.88
Compound (SMILES): N#Cc1c(N)nc(SCc2ccccn2)c(C#N)c1-c1ccco1
InChIKey: MRUNWTOEZIGJBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 333.38, ALogP 3.35, HBA 7, HBD 1, PSA 112.52, QED 0.73
Compound (SMILES): N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: XHGQHKSZUGARHU-VJTNSULXSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 349.43, ALogP 1.03, HBA 4, HBD 1, PSA 58.8, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC1CCC2CCCCC2C1)C(=O)[C@@]1(C)CO1
InChIKey: QPWLTOGUQNFEHS-BGWFXDBJSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 713.92, ALogP 5.07, HBA 7, HBD 4, PSA 191.68, QED 0.08
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: GLQNBSIJIWJTAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 409.9, ALogP 6.17, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(CC2CC2)c2ccc(Cl)cc12
InChIKey: ZMZSASRGAKDEIN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.8, ALogP 3.47, HBA 4, HBD 1, PSA 51.46, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: YKJVJNIDFMEVEX-SDWRPPRWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2461.9
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5cnc(C(F)(F)F)nc5)cc4)c12)CCC3
InChIKey: VNWSHXOEATYKKG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.43, ALogP 3.48, HBA 7, HBD 2, PSA 111.61, QED 0.49
Compound (SMILES): CCN(C)c1nc(-c2ccncc2)nc2cnccc12
InChIKey: IAVUROGJBRGFQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 265.32, ALogP 2.54, HBA 5, HBD 0, PSA 54.8, QED 0.73
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: PTXSOBQFCNCQCT-NDXORKPFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 614.57, ALogP 2.69, HBA 6, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIKey: NVNKICRJZZVDMB-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): Cc1ncc(-c2ccn3ncc(-c4ccnc(C5CCOCC5)c4)c3n2)cn1
InChIKey: OMVFJMDXSOTOGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.43, ALogP 3.45, HBA 7, HBD 0, PSA 78.09, QED 0.55
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCc2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: JQJLVAXZJTYVQY-XFTNXAEASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 774.88, ALogP -0.7, HBA 8, HBD 10, PSA 294.79, QED 0.07
Compound (SMILES): COc1cc2ncnc(N3CCCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2cc1OC
InChIKey: PFNKXIFJXUJUBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.46, ALogP 3.9, HBA 7, HBD 0, PSA 77.02, QED 0.55
Compound (SMILES): O=C(NCc1cccnn1)c1coc(C2CN(CCc3nc4c(F)cccc4[nH]3)C2)n1
InChIKey: MTOGOEJAMVEPHQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 439.6 nM (pChEMBL 6.360000133514404)
Descriptors: MW 421.44, ALogP 2.05, HBA 7, HBD 2, PSA 112.83, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccccc2)n1
InChIKey: PRZQRZSCFWKYBL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.48, ALogP 2.94, HBA 9, HBD 1, PSA 116.82, QED 0.45
Compound (SMILES): Cc1nc(CC(=O)N2CCN(c3cncc4ccccc34)CC2)co1
InChIKey: CQZWYMZZUGYFIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin)
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.4, ALogP 2.42, HBA 5, HBD 0, PSA 62.47, QED 0.73
Compound (SMILES): COC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCCC2
InChIKey: FGSGNCNSQLKFBF-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells assessed as activation of SEAP incubated for 24 hrs by quanti-blue SEAP assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.45, ALogP 2.19, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)[C@@H]1CCCN1C)C2.O=C(O)C(F)(F)F
InChIKey: IRNZDSOWDYDZMC-BQAIUKQQSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 514.62, ALogP 3.6, HBA 7, HBD 1, PSA 73.83, QED 0.63
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)c(F)ccc3[nH]2)CCCN1
InChIKey: WJCXQDYXPZJOBE-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 262.29, ALogP 1.4, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NCc1cccnc1
InChIKey: WFLPERLYBCBHLO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR1 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 385.39, ALogP 5.27, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)nc1
InChIKey: YJGHDEKNGIYWFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.77, ALogP 4.33, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CC(C)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: FEHFWECQDYPLBF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 346.31, ALogP 3.7, HBA 4, HBD 1, PSA 73.95, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)no2)cc1OC
InChIKey: NKELMXRNOCZPPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.35, ALogP 3.9, HBA 9, HBD 0, PSA 97.32, QED 0.45
Compound (SMILES): Oc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1O
InChIKey: MPGALUOIAMUVGK-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Inhibition of C-terminal 6His-tagged wild type human GYS1 using UDPG as substrate in presence of 1 mM G-6-P by 14C-glucose incorporation assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.71, ALogP 4.53, HBA 4, HBD 4, PSA 89.37, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCS(=O)(=O)CC2)n1
InChIKey: ZZKUVBPGHLZXQI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.48, ALogP 1.23, HBA 9, HBD 1, PSA 124.66, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1c[nH]c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: VOXYABSFWCBZKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK C481S mutant expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 565.67, ALogP 5.51, HBA 6, HBD 3, PSA 116.42, QED 0.28
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)C[C@@H](O)[C@H]2Cc2ccccc2)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIKey: WULXGJCITWEMTD-JJEOQYAHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) catalytic activity using alpha-KG as substrate assessed as decrease in D-2-HG production after 45 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.98, ALogP 4.2, HBA 7, HBD 2, PSA 96.17, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: ZKNHAEMTQUHVFE-RDJZCZTQSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.94, ALogP 3.64, HBA 8, HBD 2, PSA 104.12, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ARSRPMMXCDOZIA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.18, ALogP 3.04, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): Cc1ccc(-c2[nH]c3ncccc3c2CCC(=O)N2CCOC[C@H]2c2nc3ccccc3[nH]2)c(-c2ccccc2)c1
InChIKey: NWWYHKMOCXEJLJ-PMERELPUSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 541.66, ALogP 6.61, HBA 4, HBD 2, PSA 86.9, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIKey: YJEREIDHQFKIAK-VFDILTRFSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4273.77
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3cnsn3)CC2)CC1
InChIKey: ZHUZUZXSVCVOKQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.53, ALogP 3.18, HBA 7, HBD 0, PSA 54.38, QED 0.82
Compound (SMILES): O=C(O)c1ccc(COc2ccc(Cl)cc2)cc1
InChIKey: RCEYSQYPPMHENR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc21
InChIKey: LYYWIICEGIMSTN-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 pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.39, ALogP 3.16, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(N3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: PPJJVBFODUWVGH-OJDZSJEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 576.74, ALogP 4.17, HBA 6, HBD 4, PSA 120, QED 0.28
Compound (SMILES): COc1ccc(-c2c[nH]c(-c3cc(OC(F)(F)F)ccc3-n3cncn3)n2)cc1OC
InChIKey: MSXMPNSLBXBUHU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 431.37, ALogP 4.24, HBA 7, HBD 1, PSA 87.08, QED 0.49
Compound (SMILES): CC(C)=CCOC1C=C(C)C(=O)O1
InChIKey: DPNUWVIUNBBMNX-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 182.22, ALogP 1.8, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): O=C(CCN1CCCC1)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: XULQJQHMAGLLQB-WVTOUMAVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 975.3, ALogP 9.61, HBA 10, HBD 2, PSA 131.08, QED 0.09
Compound (SMILES): N#Cc1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HJUGEDMGIPUTKC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.36, ALogP 5.57, HBA 5, HBD 1, PSA 53.12, QED 0.41
Compound (SMILES): O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)CNS(=O)(=O)N1CC1)c1cccc(F)c1
InChIKey: XREJHIYHGNFTCS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) by NADPH depletion assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 530.96, ALogP 2.62, HBA 4, HBD 2, PSA 98.59, QED 0.49
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccnc(Nc3nc4cnc(Nc5ccc(F)c(C(F)(F)F)c5)cc4[nH]3)c2)C[C@H](C)O1
InChIKey: UFCHHTIBFRSPBY-OKILXGFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 529.5, ALogP 5.25, HBA 7, HBD 3, PSA 108.06, QED 0.3
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(N2CCCCC2)cc1
InChIKey: GRBUWTUDLWPUFY-RCCKNPSSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 110.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.49, ALogP 3.16, HBA 5, HBD 2, PSA 87.79, QED 0.62