lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1[S+]2[O-]
InChIKey: BXNQLYZTLIIXAP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 410.52, ALogP 4.35, HBA 5, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): O=C(C1CN(Cc2ccccc2)c2ccccc2O1)N1CCCCC1
InChIKey: RTCSRZIXJCIUQK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 336.44, ALogP 3.47, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCNC(=O)C(C)N(CC(c1ccccc1)c1ccccc1)C(=O)C1CCC(=O)N(C)C1
InChIKey: AFOZVZYVBHUZEY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.57, ALogP 3.04, HBA 3, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1[N+](=O)[O-]
InChIKey: URVLRJPEQJSLAO-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.54, ALogP 2.39, HBA 7, HBD 5, PSA 158.1, QED 0.11
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ncccn2)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: MJWARKUCQIPSMU-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 697.08, ALogP 5.09, HBA 9, HBD 6, PSA 204.22, QED 0.11
Compound (SMILES): CCCCCCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: SOEYQILHDYJMSN-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 4983 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.56, ALogP 2.23, HBA 5, HBD 5, PSA 128.79, QED 0.23
Compound (SMILES): CCCCc1oc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: MBTKIYJUVJHFKZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 632.25, ALogP 9.97, HBA 5, HBD 2, PSA 83.81, QED 0.08
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc2c(O)cc(O)cc2o1
InChIKey: XVKDTQPXJGQLFL-HNNXBMFYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 20130 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.37, ALogP 3.09, HBA 5, HBD 3, PSA 103.01, QED 0.66
Compound (SMILES): CCCNC(=O)c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1
InChIKey: ATFCRPZFVFTHCW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.92, ALogP 4.96, HBA 5, HBD 2, PSA 79.8, QED 0.34
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: MDLOPRPXCUEGCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.54, ALogP 2.82, HBA 5, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): Oc1cc(N2CCc3c(nc(OCC4(CN5CCOCC5)CC4)nc3N3CC4CCC(C3)N4)C2)c2c(Br)cccc2c1
InChIKey: OUEMNZQTVGHAFW-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant his-tagged KRAS G12D mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of GDP-GTP exchange rate in presence of recombinant SOS1/GMPPNP incubated for 1 hr by BODIPY fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 635.61, ALogP 4.09, HBA 9, HBD 2, PSA 86.22, QED 0.4
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](O)CC1
InChIKey: OGZCYMKYBPJTCU-GASCZTMLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.4, ALogP 3.69, HBA 6, HBD 3, PSA 93.86, QED 0.72
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C#N)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: SNAXRBWTVTVQDN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 612.2, ALogP 6.77, HBA 7, HBD 1, PSA 91.02, QED 0.25
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KNMXBMAPPRIYDH-LQHAUIMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 718.9, ALogP 1.91, HBA 9, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): Nc1nc(-c2ccco2)cn2c1nc1ccccc12
InChIKey: QALUVXHIFJESHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 250.26, ALogP 2.72, HBA 5, HBD 1, PSA 69.35, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: ORHOFZHZKBMJDI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.4, ALogP 4.17, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): COC(=O)c1cccc(COc2cccc(F)c2)c1
InChIKey: HQJKJYCUMFUIFJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 260.26, ALogP 3.19, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CSc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIKey: DZNFOERODIESGK-QFEZKATASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 504.6, ALogP 6.46, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QVCHABKSWSKVFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 559.05, ALogP 5.04, HBA 8, HBD 1, PSA 110.2, QED 0.29
Compound (SMILES): Cl.N#Cc1cccc(CNS(=O)(=O)c2cccc3c(N)cccc23)c1
InChIKey: ZWMBOKWAMGMDBI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.4, ALogP 2.77, HBA 4, HBD 2, PSA 95.98, QED 0.72
Compound (SMILES): CCCCc1oc2ccc(NC(=O)NCCC)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ZEXSLFDKVZDHPF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 563.78, ALogP 8.21, HBA 5, HBD 2, PSA 83.81, QED 0.11
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: YZRKLLYZJJPVLG-AOJHZZQJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Partial agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 737.91, ALogP 1.61, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)N1
InChIKey: OUOBQFXMBXFCEL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 350.81, ALogP 0.98, HBA 4, HBD 2, PSA 81.75, QED 0.79
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2[nH]c3ccccc3c2C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)[C@@H](C)CC)C1=O
InChIKey: CUBDZABXFSKITG-RDYFUVJOSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT1R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1008.23
Compound (SMILES): COC(=O)c1cccc(COc2ccc3ccccc3c2)n1
InChIKey: BRCCTZORIZQGTJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 293.32, ALogP 3.6, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: QTVPSCWYOKCLCU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.38, ALogP 5.02, HBA 5, HBD 2, PSA 105.31, QED 0.44
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC1C2CC3CC(C2)CC1C3
InChIKey: UARYTBRGAUUZBQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 381.52, ALogP 4.26, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(C3=CCOCC3)cc2[nH]1
InChIKey: BJWAZHFSHYQNCJ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.44, ALogP 2.7, HBA 3, HBD 3, PSA 66.15, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NCCCc3ccccc3)ncc2Cl)c1
InChIKey: BDJBQDWXWDLZTM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 406.84, ALogP 5.94, HBA 4, HBD 2, PSA 49.84, QED 0.48
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(F)(F)F)n1)CN(C)CC2
InChIKey: VSIQVHZYQHUYGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 472.47, ALogP 4.08, HBA 7, HBD 3, PSA 105.4, QED 0.5
Compound (SMILES): Nc1ccc(-c2nn(CCCCCCC(=O)NO)c3ncnc(N)c23)cn1
InChIKey: WSKBYVJBUBMTNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.42, ALogP 1.51, HBA 9, HBD 4, PSA 157.86, QED 0.26
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(-c3cccc(OCc4ccccc4)c3)c2)c1
InChIKey: IOCLKILCUMOEGY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.47, ALogP 5.88, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: RGDBLDTYOILBDG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 654.69, ALogP 5.88, HBA 8, HBD 2, PSA 137.4, QED 0.18
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(=O)NCC(=O)Nc1ccc(CN2CCOCC2)cc1
InChIKey: YMKPZVOHNMBEAC-KJFLPAQCSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 930.12, ALogP 2.76, HBA 10, HBD 11, PSA 281.91, QED 0.02
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOCC3)cc2)cc1
InChIKey: SHQTYLJBMZVELU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.61, ALogP 4.54, HBA 6, HBD 2, PSA 82.29, QED 0.54
Compound (SMILES): N#Cc1ccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1
InChIKey: GLPWOIBPISJWCH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCN5CCN(C)CC5)c4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: AOMBPBWRSQJQKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 670.72, ALogP 4.41, HBA 11, HBD 1, PSA 119.52, QED 0.23
Compound (SMILES): COC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: PICZDBVDXARDKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.44, ALogP 2.96, HBA 8, HBD 3, PSA 120.44, QED 0.55
Compound (SMILES): CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2CC=C(C)C)c(O)cc1O
InChIKey: UQYACESOOBONJR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B catalytic domain (unknown origin) assessed as reduction in pNP formation using pNPP as substrate by absorbance based analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(OCc2cccc(-c3cn[nH]n3)c2)c(Cl)c1
InChIKey: YCKZLHZOAGUTFA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.73, ALogP 4.72, HBA 3, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): O=S(=O)(CC1CCCO1)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: XLGYDBWCOZOLQN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.51, ALogP 3.19, HBA 6, HBD 1, PSA 84.42, QED 0.77
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F
InChIKey: VGLPFRXIRIXZEU-MFOYZWKCSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 304.22, ALogP 1.77, HBA 6, HBD 1, PSA 76.99, QED 0.39
Compound (SMILES): O=C1Cc2ccc(cc2)OCCC/C=C/CCCOc2ccc(cc2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: FIAJBEDKPHBIHR-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 632.81, ALogP 6.21, HBA 10, HBD 2, PSA 128.22, QED 0.22
Compound (SMILES): CCOC(=O)c1[nH]cc(Cc2cccc3ncoc23)c1C
InChIKey: JFAODMDHKNQTEJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.31, ALogP 3.23, HBA 4, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@@H](Cc3ccc4cc(Cl)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: ZUFZAAGIXIUNOA-OHLFMSMFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.94, ALogP 3.17, HBA 8, HBD 3, PSA 119.31, QED 0.42
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C(F)(F)F)c(F)c3)N2)ccc1-n1cnc(C)c1
InChIKey: XHQUVJSIKVYGTC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.38, ALogP 3.76, HBA 7, HBD 1, PSA 73.56, QED 0.63
Compound (SMILES): COc1cc2c(NCC3CCN(C4CCC(C(=O)NO)CC4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: GWLDWJBHEXGGHH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 619.81, ALogP 5.86, HBA 9, HBD 3, PSA 112.33, QED 0.13
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: APNHXXBCWCZVTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.7, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@](C)(O)c1ccsc1
InChIKey: ZYRBSUDYHJGRMJ-HJOGWXRNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 408.54, ALogP 5.73, HBA 4, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): Fc1c(-c2cccc3c2CC2CC32)ncc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIKey: BJVAMKIXXJNRTJ-ZTWOUGIMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.65, ALogP 4.39, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5O)n4)c3)cc1)CC2
InChIKey: OFKHLRHBXHXTQK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 615.73, ALogP 6.77, HBA 8, HBD 3, PSA 108.84, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: UYXHDEJZRQWMKT-BICMFSSZSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1526.79
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)N3N=C(c4ccccn4)CC3(O)C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIKey: BTEMRGFAYKCQSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 575.5, ALogP 2.62, HBA 9, HBD 2, PSA 156.66, QED 0.35
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: UAVSIHCMQXGAIV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(O)[C@H]1N[C@H](CO)C[C@H]1CCCB(O)O
InChIKey: RZRXOGAFWXBCIE-CSMHCCOUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 231.06
Compound (SMILES): O=C(NC[C@@H]1[C@H]2C[C@@H](Oc3ccnc4ccc(F)cc34)C[C@@H]12)c1ccc(Cl)cc1
InChIKey: YNQNZOOVNCLJBO-DSWCUTRASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.88, ALogP 4.86, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): Cc1ccc(-c2n[nH]c(=O)o2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIKey: ILBQSVJVKJBSFF-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.38, ALogP 4.54, HBA 4, HBD 2, PSA 87.99, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: BJBPWDJBVBZXBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 472.96, ALogP 5.81, HBA 5, HBD 1, PSA 84.84, QED 0.33
Compound (SMILES): COc1ccc(/C=C/c2coc3ccccc3c2=O)cc1OC
InChIKey: YUHMLVLAVBYTRS-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.33, ALogP 3.98, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): O=C(c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)N1CC(O)C1
InChIKey: UDCORKOYHJFWQN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.77, ALogP 3.75, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F
InChIKey: NGBUCFKFMKQZKZ-LICLKQGHSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 272.23, ALogP 2.48, HBA 4, HBD 1, PSA 58.53, QED 0.52
Compound (SMILES): Cl.Nc1c2c(nc3c(Cl)cc(Cl)cc13)CCCCC2
InChIKey: WPEQYKJGCJNYKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 281.19, ALogP 4.39, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(c2cccnc2)N1
InChIKey: RWGLLJXXSHYVOK-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 427.89, ALogP 1.9, HBA 5, HBD 2, PSA 94.64, QED 0.71
Compound (SMILES): O/N=C(/Nc1ccc(F)c(Cl)c1)c1ccc2occc2c1
InChIKey: PQSVBJHNTUONJL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 304.71, ALogP 4.47, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2c1
InChIKey: GJIJCAIHXYJAQJ-DPSWKAHMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.49, ALogP 3.13, HBA 6, HBD 2, PSA 72.84, QED 0.6
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCC3)c2)c1
InChIKey: JPVVZXICAFFNMP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 506.63, ALogP 4.35, HBA 7, HBD 1, PSA 93.65, QED 0.49
Compound (SMILES): OB1OC(c2cn(Cc3ccccc3)c3ccccc23)c2ccccc21
InChIKey: BRTRRULEKXKADL-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNC1CCCCCC1
InChIKey: OTDZNXZCJNMAGP-AAMRELFESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 637.89, ALogP 2.7, HBA 8, HBD 7, PSA 182.88, QED 0.11
Compound (SMILES): O=C(O)c1ccc2nc(CO[C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)[nH]c2c1
InChIKey: ULXYWOSGYPHZDE-RMMBEPAUSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galactin-8 N terminal domain assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 515.37, ALogP 2.68, HBA 8, HBD 5, PSA 145.13, QED 0.32
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCCCC[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FNNGURVIOIZXRF-LJQANCHMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)ncc32)cs1
InChIKey: XXPJQSSWRLLVEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.9, ALogP 4.01, HBA 7, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(CC(=O)N(Cc4ccccc4)C3=O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: IXJBRAOIAPGDQW-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 666.57, ALogP 4.6, HBA 9, HBD 1, PSA 104.2, QED 0.28
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
InChIKey: RKQFQEREVWYPQU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 575.11, ALogP 5.24, HBA 6, HBD 2, PSA 91.21, QED 0.31
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5sccc5C4=O)c(F)c3)cccc2n1
InChIKey: MNCXHWYDEHKKBJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.43, ALogP 4.74, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3ccccc3OC(F)(F)F)c2C1
InChIKey: FMXUMSJHPFBGCV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 544.98, ALogP 7.34, HBA 6, HBD 0, PSA 61.19, QED 0.27
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC3=O)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MNNMDBICYAECAK-HFOLIXRWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 2149.46
Compound (SMILES): CC12CC3CC(C)(C1)CC(NS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1)(C3)C2
InChIKey: AYRVIZARUCAIDJ-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 404.53, ALogP 3.23, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): N#Cc1cnc(NCc2ccccc2C(F)(F)F)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: GTSKDZAJCSLLJV-WKILWMFISA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.41, ALogP 4.3, HBA 5, HBD 3, PSA 80.97, QED 0.71
Compound (SMILES): COCC(=O)N1CCc2cc(OC)c(OC)cc2C1Cc1c[nH]c2ccccc12
InChIKey: ZQWQQTUFKPEUOO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.47, ALogP 3.5, HBA 4, HBD 1, PSA 63.79, QED 0.7
Compound (SMILES): c1ccc2sc(CNc3ccc4sncc4c3)nc2c1
InChIKey: HLDHHBNPVWGXTF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 297.41, ALogP 4.52, HBA 5, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(CCS(C)(=O)=O)[C@H]2Cc1c[nH]c2ccccc12
InChIKey: ATDRMIVBJWWUKV-QFIPXVFZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.58, ALogP 3.76, HBA 5, HBD 1, PSA 71.63, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(S(N)(=O)=O)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: QYEHCYDRHZCGMU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 588.47, ALogP 5.44, HBA 8, HBD 3, PSA 145.53, QED 0.23
Compound (SMILES): Cc1ccc(CN2Cc3c(NC(=O)c4ccccc4)n[nH]c3C2(C)C)cc1F
InChIKey: BAKADZYQPOZVMO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 378.45, ALogP 4.36, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): N#CC1=C(NCCN2CCOCC2)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O
InChIKey: UKRPQRSSEXWFJE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 447.6, ALogP 4.62, HBA 6, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1c(O)c(S(=O)(=O)[O-])cc(N)c1C2=O.[Na+]
InChIKey: CKMPIIPZKJISCU-UHFFFAOYSA-M
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.31, ALogP 0.28, HBA 8, HBD 5, PSA 181.01, QED 0.23
Compound (SMILES): OB1OCc2cc(Oc3ccc4cc(C(F)(F)F)ccc4n3)ccc21
InChIKey: KGZSJRMZCOFGIJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 345.08
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: GYPXIMMQAKXSRQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.52, ALogP 5.4, HBA 4, HBD 0, PSA 59.75, QED 0.46
Compound (SMILES): CN1C(=O)CSCCNC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H]2CCCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: MYWJUCBOFWVIHA-SZNGFNMTSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1248.51
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(Cl)cc1Cl
InChIKey: LMTUDYOSBKTKSF-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.31, ALogP 5.05, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): O=C(O)[C@]12CNC[C@@]1(CCCB(O)O)CCN2
InChIKey: MJKDDYBUBIYIMQ-NXEZZACHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 242.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: QCGYGQPHUZEYGA-OPBTYQOJSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to human IL-17A assessed as dissociation constant in PBS-T measured after 60 mins by Biolayer interferometry
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1478.76
Compound (SMILES): NS(=O)(=O)N1CCC2(CC1)C[C@H]2c1nc2ccccc2s1
InChIKey: IZJDYDBQHXWYQO-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human nAChRalpha7 expressed in HEK cells co-expressing RIC3 assessed as effect on acetylcholine-evoked current by patch clamp electrophysiological assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 323.44, ALogP 2.07, HBA 4, HBD 1, PSA 76.29, QED 0.92
Compound (SMILES): NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XVPBWCQTSHHMQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.68, ALogP 1.46, HBA 7, HBD 3, PSA 114.25, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccoc5)c4)ccnc3c2)cc1
InChIKey: PCPUDOGTYFUPFV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 441.51, ALogP 5.7, HBA 6, HBD 1, PSA 85.09, QED 0.38
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.34, ALogP 3.25, HBA 5, HBD 2, PSA 90.38, QED 0.81
Compound (SMILES): O=C1NCc2cc(F)ccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: XQPYRSVDYFAUIM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.43, ALogP 2.11, HBA 6, HBD 2, PSA 78.32, QED 0.76