lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIKey: DVURAWKKNXOYHO-LHDPSMIPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 424.97, ALogP 5, HBA 5, HBD 4, PSA 97.99, QED 0.31
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(OCCCCCCC(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: PAABCHNCRYYXGP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.62, ALogP 6.77, HBA 7, HBD 2, PSA 115.43, QED 0.16
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3cc(Cl)ccc3F)c2n1
InChIKey: RHNYJXGPWUBBAR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 328.13, ALogP 2.61, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): O=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C2CC2)c1
InChIKey: BPPKYGYOOABZAF-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 370.75, ALogP 5.51, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CCCN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NC(C)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SXYVUURURSXESJ-BWFNINCJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 456.59, ALogP -1.6, HBA 7, HBD 8, PSA 204.32, QED 0.08
Compound (SMILES): COc1ccc(C2CNC(=O)OC2(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: FQINKRRHMSXCFE-LKBSSSLOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 716.6, ALogP 9.42, HBA 5, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): Cc1nc2c3cc(-c4ccc(N)cc4C)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: JAACRISLJQBDQB-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.79, ALogP 3.09, HBA 5, HBD 2, PSA 89.07, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C(C)(C)C)CC3)c2n1
InChIKey: APVUKZQHZOSWIS-SZPZYZBQSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 561.73, ALogP 4.25, HBA 9, HBD 2, PSA 104.62, QED 0.46
Compound (SMILES): CNC(=O)CCNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: ZPMNSUKWDPBRAA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.48, ALogP 3.65, HBA 4, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C1=C(Br)C2=NOC3c4ccccc4C(=O)C(=C1)C23
InChIKey: UMIWCUCAILKJOF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni thioredoxin glutathione reductase incubated for 30 mins by DTNB assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.28, ALogP 3.26, HBA 7, HBD 0, PSA 91.26, QED 0.5
Compound (SMILES): N=C(N)NCCCCC(=O)NCCCC[C@H](NC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: CBGLNJRDKNWAQG-AMVUTOCUSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 704.32, ALogP 1.47, HBA 7, HBD 10, PSA 243.44, QED 0.05
Compound (SMILES): NCc1ccc(-c2ncc(NCC3CCNCC3)nc2C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: KITYPPQUOCHBGZ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 495.43, ALogP 4.03, HBA 6, HBD 4, PSA 104.96, QED 0.39
Compound (SMILES): O=C(O)C1CCN(Cc2ccc3c(C(F)(F)F)c(O[C@H]4CC[C@@H](C(F)(F)F)CC4)ccc3c2)CC1
InChIKey: YAZIVEJARYOHAL-KDURUIRLSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 503.48, ALogP 6.66, HBA 3, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C#N)cc4)cc3)ncnc2c1
InChIKey: QHVBLGCKKMQNAF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.49, ALogP 4.68, HBA 6, HBD 2, PSA 103.17, QED 0.45
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c(OC)c1OC
InChIKey: FIINFDOCGZJYHF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin)
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 510.66, ALogP 4.27, HBA 8, HBD 0, PSA 67.37, QED 0.47
Compound (SMILES): Cc1ccc(-c2oc(CCC(=O)O)nc2-c2ccccc2)cc1
InChIKey: RSXGMWMTHFUXOJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OAMVXQJATLBRNV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 566.48, ALogP 3.21, HBA 6, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccncc1
InChIKey: LIDVUEIEWJOCCW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 36370 nM (pChEMBL 4.440000057220459)
Descriptors: MW 395.44, ALogP 2.96, HBA 7, HBD 2, PSA 110, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3cccc4ccccc34)C2=O)cc1
InChIKey: PYRZBUXUGZCVGU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.54, ALogP 4.53, HBA 4, HBD 2, PSA 89.95, QED 0.23
Compound (SMILES): COC(=O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: HUCZQGPRWHOFBA-ZUOZUFPHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.37, ALogP -1.53, HBA 11, HBD 4, PSA 156.39, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1
InChIKey: PFCAHEMJANLCHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 285.35, ALogP 2.87, HBA 3, HBD 2, PSA 67.01, QED 0.89
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccn3)ccc2F)c1
InChIKey: NHHQSQFDXMXIJU-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 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 538.55, ALogP 5.23, HBA 6, HBD 3, PSA 97.86, QED 0.25
Compound (SMILES): CC(=O)C1=CC2C(=O)c3ccccc3C(=O)C2O1
InChIKey: OCNSCSUKMXORLW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 242.23, ALogP 1.55, HBA 4, HBD 0, PSA 60.44, QED 0.75
Compound (SMILES): Nc1cc(Cc2ccn(Cc3ccccc3)n2)c2nn[nH]c2n1
InChIKey: HBVZNPMYAJWUTE-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.35, ALogP 1.77, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): COc1ncc(-c2ccc3nncc(Cl)c3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: MVRHWVIZOYJOOG-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 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 426.89, ALogP 4.15, HBA 6, HBD 1, PSA 94.07, QED 0.51
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCCC[C@@H]2Cc2ccccc2)[nH]1
InChIKey: JJVQWARGSDQRCL-GOSISDBHSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.47, ALogP 2.81, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: SBPUVNFMKLAFRZ-JADPXGFTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 123.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 543.83, ALogP 8.31, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O
InChIKey: ISQAPFMBJFZOLG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not induce neuronal or glial toxicity with acute or chronic dosing in vitro. The sigma-2 receptor antagonists eliminate or reduce Abeta oligomer-induced changes in membrane trafficking. No significant effect of compounds on membrane trafficking occurs when dosed without oligomers. There is no toxicity relative to neuron number, glial number, nuclear size, nuclear morphology, neurite length, cytoskeletal morphology when tested up to 10 times the EC50 concentration for three days. See, e.g., WO2013/029060, Table 12, which is incorporated herein by reference.In vitro toxicity for Test Compounds is tested in a number of standard assays. Preferrably, testing in vitro tox studies reveals there is no genotoxicity at 10 μM (AMES, micronucleus, bacterial cytotox); HepG2 toxicity at 100-fold above affinity at sigma-2 receptor, in HepG2 tumor cell line; inhibition of CYP 450 enzymes 2D6, 3A4, and 2C19 at 10 μM; and hERG inhibition.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 431.6, ALogP 4.7, HBA 5, HBD 1, PSA 66.84, QED 0.72
Compound (SMILES): COc1cc(Nc2ncc3scc(-c4ccccc4N(C)S(C)(=O)=O)c3n2)cc(OC)c1OC
InChIKey: VDOCHTRQHTZHQE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.6, ALogP 4.52, HBA 9, HBD 1, PSA 102.88, QED 0.38
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C#N)cc(OCCCN3CCOCC3)c21
InChIKey: FXHSGPIYRODXAH-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING (139 to 379 residues) expressed in THP1-Blue ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 855.96, ALogP 3.81, HBA 15, HBD 3, PSA 232.23, QED 0.1
Compound (SMILES): CCOC(=O)c1[nH]cc(Cc2nc3ccccc3o2)c1C
InChIKey: YBIPOZKKFXTRJB-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): N=C(N)Cc1cc(CNC(=O)c2ccc3nncn3c2)ccc1F
InChIKey: OLOZUYDJOHRDEO-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 326.34, ALogP 1.28, HBA 5, HBD 3, PSA 109.16, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3nc4ccccc4s3)cc2)n1
InChIKey: WOCAXANSPDAXAZ-LBPRGKRZSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 396.43, ALogP 2.54, HBA 9, HBD 2, PSA 129.04, QED 0.49
Compound (SMILES): CCCN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC1CC1c1cccc(Cl)c1Cl
InChIKey: OSXVNRDDXPNSDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 426.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 473.44, ALogP 6.51, HBA 3, HBD 1, PSA 45.33, QED 0.32
Compound (SMILES): O=c1c2cc(NCc3ccccc3O)ccc2nc2n1CCC2
InChIKey: GPASUWAUVPEWRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.35, ALogP 2.66, HBA 5, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)OCCCCCCCCCCCCCC.Cl
InChIKey: WMUZMGQJASJLGY-LYGWOZEDSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 834.28, ALogP 12.94, HBA 6, HBD 3, PSA 111.91, QED 0.06
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: DJPIRVBKTUPTOK-ADSBAMQRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 700.64, ALogP 8.16, HBA 7, HBD 1, PSA 105.09, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)c2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)cc1
InChIKey: YLVDQOQTEKIAEM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 425.91, ALogP 5.47, HBA 4, HBD 1, PSA 68.53, QED 0.38
Compound (SMILES): O=C(O)c1cccc(COc2ccc(OC(F)(F)F)c(Cl)c2)c1
InChIKey: AHICBUNPSYIQGO-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 346.69, ALogP 4.52, HBA 3, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: HGUQVLFWGIIMTO-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 503.4, ALogP 6.21, HBA 3, HBD 2, PSA 74.85, QED 0.33
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Br)cc2)c1
InChIKey: ZSJFWCQRVFWJCX-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 307.14, ALogP 3.73, HBA 2, HBD 1, PSA 46.53, QED 0.94
Compound (SMILES): Cc1c(NC(=O)C2CCCCN2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: NGSNPPAGUCDPQX-ZROIWOOFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 368.41, ALogP 3.04, HBA 3, HBD 4, PSA 86.02, QED 0.63
Compound (SMILES): O=C(O)c1cccc(COc2ccc3ccccc3c2)n1
InChIKey: RAIMFVJWYNALKY-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 279.3, ALogP 3.51, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2F)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: FVTRAJOWEPFORJ-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 576.54, ALogP 4.84, HBA 9, HBD 1, PSA 113.04, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(CC1CCOCC1)CC2
InChIKey: HFLAXGZEQGYKDS-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 420.55, ALogP 4.75, HBA 4, HBD 1, PSA 46.72, QED 0.62
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(F)c3)ccc2O1
InChIKey: WJSIWDSUXUEJCY-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.47, ALogP 5.47, HBA 4, HBD 1, PSA 83.91, QED 0.43
Compound (SMILES): CCC(CC)(c1nnc[nH]1)c1ccc(-c2ccc3cc(F)cc(F)c3c2)[nH]c1=O
InChIKey: KIDOIHYOBDTHRH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.43, ALogP 4.7, HBA 3, HBD 2, PSA 74.43, QED 0.52
Compound (SMILES): CC(NC(=O)Nc1cccc(F)c1)c1ccccc1
InChIKey: NAQXJPTUVKWNHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 16880 nM (pChEMBL 4.769999980926514)
Descriptors: MW 258.3, ALogP 3.71, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): C#CCN1C(=O)C(C(=O)NCc2ccccc2)(N2CCCC2=O)c2ccccc21
InChIKey: FHIBAPDNZACCFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 1.8, HBA 3, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): CC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YREDDRFGDDZWFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.28, ALogP 2.65, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C2CCC2)c1
InChIKey: ASKRNSPQHJVWTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 554.6, ALogP 5.89, HBA 7, HBD 1, PSA 93.01, QED 0.32
Compound (SMILES): COc1cccc(OC)c1-c1c(C2CCCC2)[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c1O
InChIKey: YHFJZLGBRDYJKB-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Intracellular cAMP Accumulation Assay: HEK293 cells stably expressing human APJ receptor were used to assess the activity of compounds. Cultured cells were detached and resuspended in the cAMP Homogeneous Time-Resolved Fluorescence (HTRF) assay buffer (Cisbio cat; #62AM4PEJ). The assay was performed in 384-well assay plates (Perkin-Elmer; cat #6008289) according to assay protocol provided by the manufacturer. Serial dilutions of a compound together with assay buffer containing 0.2 nM IBMX and 2 μM forskolin were added to each well containing 5,000 cells and incubated for 30 minutes at room temperature. Subsequently, cAMP D2 reagent was added in the lysis buffer followed by the EuK antibody (Cisbio; cat #62AM4PEJ) and incubated for 60 min. The fluorescence emission ratio was measured using fluorometer. The intracellular cAMP concentrations (compound-stimulated inhibition of forskolin-mediated cAMP production) were calculated by extrapolation from a standard curve using known cAMP concentrations. The EC50 values were obtained by fitting the data to a sigmoidal concentration-response curve with variable slope. The maximal achievable inhibition of forskolin-induced cAMP levels (Ymax) for each compound was expressed as relative percentage of inhibition attained using pyroglutamated apelin-13 ((Pyr1)apelin-13) peptide, which was set to 100%.The examples disclosed below were tested in the APJ in vitro assays described above and were found having human APJ cyclic AMP (hcAMP) activity. The EC50 value of each compound is presented at the end of the example description.
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 507.97, ALogP 5.72, HBA 7, HBD 2, PSA 110.47, QED 0.33
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: MUFITXOADYQFSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.93, ALogP 3.49, HBA 6, HBD 1, PSA 67.23, QED 0.54
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)nc1-c1cnn(C(C)C)c1
InChIKey: LXCGBVZAWUFTLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 12.56 nM (pChEMBL 7.900000095367432)
Descriptors: MW 543.65, ALogP 4.24, HBA 8, HBD 1, PSA 113.32, QED 0.39
Compound (SMILES): O=C(c1cccc(-c2ccc3ncnc(Nc4ccccc4)c3n2)c1)N1CCNCC1
InChIKey: QMGSUOKNDYZFEM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.48, ALogP 3.48, HBA 6, HBD 2, PSA 83.04, QED 0.54
Compound (SMILES): CCc1c(C(O)(c2ccccc2)c2ccccc2)nn2cc(Cl)c(C(=O)Nc3ncn(CC)n3)cc12
InChIKey: WLUNFHGEBAZYCQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of human recombinant ACSS2 incubated for 180 mins by AMP Glo assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 500.99, ALogP 4.7, HBA 7, HBD 2, PSA 97.34, QED 0.34
Compound (SMILES): Cc1c(Nc2ncc3cc(Cl)c(C4CCN(C5COCC5F)CC4)cc3n2)cnn1C1CC1
InChIKey: QHIWPYVACWKJOO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of Kinase tracer 236 binding to GST-tagged truncated human LRRK2 G2019S (970 to 2527 residues) mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 < 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 470.98, ALogP 4.78, HBA 7, HBD 1, PSA 68.1, QED 0.58
Compound (SMILES): O=C(O)c1cccc(COc2cc3ccccc3cc2Cl)c1
InChIKey: DOVGEIPWDVMCAH-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 312.75, ALogP 4.77, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): O=C(CSc1c[nH]c2cc(Br)ccc12)NCc1ccc(Cl)c(Cl)c1
InChIKey: NIWGJPKYBWWKOU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 444.18, ALogP 5.65, HBA 2, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1cc(C(N)=O)[nH]n1
InChIKey: ZJADJPROJBLDOW-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 446.43, ALogP 3.13, HBA 4, HBD 4, PSA 129.55, QED 0.46
Compound (SMILES): O=C(c1cnc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: CNDDPGMJKMSXAY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 233.1 nM (pChEMBL 6.630000114440918)
Descriptors: MW 379.49, ALogP 3.09, HBA 5, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): COc1cc(F)c(Cn2c(O)nc3c(Cl)nc(N)nc32)c(F)c1
InChIKey: YAJLGUYHYSNFHG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.71, ALogP 2.1, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3C[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)ccc2cc1Br
InChIKey: CUHBMWWZOQHSJP-CVXUCQRBSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 509.41, ALogP 3.21, HBA 8, HBD 4, PSA 136.1, QED 0.33
Compound (SMILES): N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIKey: KLQAXJLRZBEXQO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 341.33, ALogP 3.49, HBA 6, HBD 2, PSA 111.79, QED 0.55
Compound (SMILES): C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(-c3nnn[nH]3)cc2)ncn1)c1ccccc1
InChIKey: DPCROEHBPNOXTA-AWEZNQCLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 428.46, ALogP 2.08, HBA 7, HBD 3, PSA 138.44, QED 0.41
Compound (SMILES): CO/N=C(/C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AWMCLSULGNEWRY-NGYANIIHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 131.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 570.82, ALogP 7.43, HBA 5, HBD 2, PSA 97.22, QED 0.26
Compound (SMILES): COC(=O)COc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: DKYKUVYUVBEMEQ-ZUOZUFPHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 395.37, ALogP -1.53, HBA 11, HBD 4, PSA 156.39, QED 0.42
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cccc(Cl)c2)CC1
InChIKey: BZRIYNXKCNLSGD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 439.91, ALogP 5.41, HBA 3, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2C(C)CCCC2C)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: FKVZEMJAYZZWHK-BZEMTXRQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 579.79, ALogP 5.49, HBA 7, HBD 2, PSA 97.72, QED 0.35
Compound (SMILES): NS(=O)(=O)CCNCc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1
InChIKey: URZYTTQRMVUSOI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 500.6, ALogP 2.16, HBA 8, HBD 2, PSA 123.85, QED 0.48
Compound (SMILES): COc1cc(COCCn2c([N+](=O)[O-])cnc2C)cc(OC)c1
InChIKey: KKESDTFOPDODKE-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 321.33, ALogP 2.33, HBA 7, HBD 0, PSA 88.65, QED 0.42
Compound (SMILES): O=C(Cn1cc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cn1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XYHNVPARTPWGNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.88, ALogP 5.09, HBA 5, HBD 3, PSA 104.7, QED 0.34
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(Cc2cccc3[nH]ccc23)n1
InChIKey: YHJQRCKOABGXQE-YRWFTTLQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.44, ALogP 1.89, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)CCCc1ccccc1
InChIKey: TYUKINNXLNULMD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.6, ALogP 3.24, HBA 4, HBD 4, PSA 118.42, QED 0.27
Compound (SMILES): CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1cccnc1
InChIKey: JUFOTNAJJQOSDU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 405.48, ALogP 3.4, HBA 8, HBD 0, PSA 74.83, QED 0.37
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(C3(c4ccc(C(F)(F)F)nc4)CC3)c2C)n[nH]1
InChIKey: YRNNMQCLHYNIHR-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 417.44, ALogP 4.34, HBA 3, HBD 3, PSA 86.46, QED 0.58
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Br)ccc2Br)nc1NC1CCCC1
InChIKey: MUZWCGSHIKMCBK-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Binding affinity to recombinant N-terminal His-tagged CASK (1 to 337 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 594.35, ALogP 4.71, HBA 6, HBD 3, PSA 99.25, QED 0.35
Compound (SMILES): CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)Nc3ccc(CC(=O)O)cc3)CC2)n1
InChIKey: BXOKHRBXQXFVGE-RHKCVOJBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 517.63, ALogP 4.37, HBA 8, HBD 5, PSA 141.16, QED 0.25
Compound (SMILES): Nc1cc(C2CCNCC(=O)N(CCc3ccccc3)Cc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: XKXZRUAXMYAVKT-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 521.63, ALogP 2.88, HBA 8, HBD 3, PSA 130.64, QED 0.33
Compound (SMILES): O=C(NCC1CCCCC1)c1cccc(N/C(=N/O)c2ccc3occc3c2)c1
InChIKey: AUKOTMLKBMKHJE-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.47, ALogP 4.99, HBA 4, HBD 3, PSA 86.86, QED 0.25
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCOCC2)n([C@@H](C)c2ccccc2)n1
InChIKey: HOTWUHPSWLLLCE-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.43, ALogP 1.76, HBA 5, HBD 2, PSA 85.25, QED 0.85
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(CCC)c(=O)oc3c2)CCCCC1
InChIKey: LXARUEFJRXKVMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.51, ALogP 6.15, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): COc1ccc(C#N)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: JIHAWQFIOGHOPE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.5, ALogP 3.59, HBA 7, HBD 0, PSA 97.87, QED 0.65
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c([O-])c1.[Na+]
InChIKey: MFTWGEAVJNYREV-GEEYTBSJSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): CN(C)CCNc1ccc2c(c1)N=CN(CC1(O)CCN(C(=O)CCc3ccccc3)CC1)C2O
InChIKey: PUGLYOLUMKJGPA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5977 nM (pChEMBL 5.21999979019165)
Descriptors: MW 479.63, ALogP 2.61, HBA 7, HBD 3, PSA 91.64, QED 0.51
Compound (SMILES): O=C(NC1(c2ccc3c(n2)C2(CC2)CN3C(=O)OC2CC2)CC1)c1ccc(F)cc1
InChIKey: CPJKWUCJFGKBJA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.45, ALogP 3.79, HBA 4, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): COc1ccc(-c2cnccc2/C=C/C(=O)N2CC(OC)C2)cc1OC
InChIKey: ZEXBNDOFBSIKDS-FNORWQNLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.41, ALogP 2.64, HBA 5, HBD 0, PSA 60.89, QED 0.75
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(N)=O
InChIKey: LGQSOWBPNHDISU-DTXPUJKBSA-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 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 671.8, ALogP 1.14, HBA 7, HBD 10, PSA 254.33, QED 0.04
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN(C)C)cc2)c1
InChIKey: USOMOIFTHZOTFO-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.59, ALogP 3.82, HBA 7, HBD 1, PSA 93.65, QED 0.52
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5ccccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: HAGBWVNSVWLTKY-ZFWLQQAWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) assessed as inhibition constant incubated for 180 mins by competitive radioligand binding assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 366.46, ALogP 2.31, HBA 5, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIKey: ZJRVNTQPMGMJOH-MSOLQXFVSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 624.41, ALogP 1.79, HBA 5, HBD 8, PSA 193.42, QED 0.07
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H]([C@@H](C)O)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: OKZXFXHBCZJFEJ-OUQQWPLESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 595.92, ALogP 5.13, HBA 4, HBD 4, PSA 92.92, QED 0.28
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NC3CC3)ncc2Cl)c1
InChIKey: WNCUWMZRUICUHZ-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.73, ALogP 4.47, HBA 4, HBD 2, PSA 49.84, QED 0.87