lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: SCLCAVDKGIIDIR-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 3422.84
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin)
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: WZMJTXKQKSEIAN-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 576.07, ALogP 5.29, HBA 7, HBD 1, PSA 91.56, QED 0.31
Compound (SMILES): C#CCOc1ccccc1-c1cc(-c2ccccc2OCC#C)nc(-c2ccccc2)n1
InChIKey: UHLFZHTXLHZRAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as reduction in production of H202 using acetylcholine as substrate incubated for 15 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 416.48, ALogP 5.5, HBA 4, HBD 0, PSA 44.24, QED 0.37
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)n2)c1
InChIKey: ZOATTXXRBUVVPC-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of FD-mediated alternative complementation pathway in 50% human whole blood assessed as reduction in zymosan-induced membrane-attack complex formation preincubated for 15 mins followed by zymosan stimulation and measured after 40 mins by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.4, ALogP 3.09, HBA 4, HBD 3, PSA 105.31, QED 0.63
Compound (SMILES): CCN(C)CCCCOc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1
InChIKey: PDZPHFZHBMTHPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.47, ALogP 4.58, HBA 5, HBD 0, PSA 51.91, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KJZSZXKVLYSZEX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.4, ALogP 1.53, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)cc1
InChIKey: ZQLLUFSMXSIJQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant full length human carbonic anhydrase-2 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 439.33, ALogP 2.22, HBA 4, HBD 2, PSA 100.7, QED 0.77
Compound (SMILES): O=C1NC[C@@H](COc2cc3[nH]c(C(=O)N[C@H](CO)c4ccc(C(=O)O)cc4)cc3cc2Cl)O1
InChIKey: HSLVBDMYOQHSSR-KBXCAEBGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.87, ALogP 2.47, HBA 6, HBD 5, PSA 149.98, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(C(F)(F)F)c2)n(C)c1=O
InChIKey: STMYECDZQZYEQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.81, ALogP 2.52, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIKey: LTEDLCRFOMFLOT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR (696 to end aminoacids) expressed in baculovirus infected Sf21 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.48, ALogP 5.39, HBA 6, HBD 3, PSA 102.16, QED 0.34
Compound (SMILES): CCn1c(=O)n(Cc2cc(C)on2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIKey: KFMMUYOIQZVTHD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged PARG (1 to 976 residues) expressed in Escherichia coli BL21 (DE3) cells using 6HIS-TEV-PARylated-PARP1 (2 to 1014 residues) as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.47, ALogP 1.31, HBA 8, HBD 1, PSA 116.2, QED 0.6
Compound (SMILES): CC(=O)OC[C@](C)(OC(C)=O)[C@H]1C[C@@H](OC(C)=O)[C@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1
InChIKey: NIGGKHQHUNJNPM-VFSWFUIWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 in human HepG2 cells using cholesterol as substrate incubated for 9 hrs by fluorescence based cholesterol oxidase assay
Measurement: IC50 = 87350 nM (pChEMBL 4.059999942779541)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIKey: NMKIACQDOHUVIS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 370.43, ALogP 5.09, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIKey: PYGKMLPLADYTJA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380.33, ALogP 1.62, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: XUGMUVAFXHEOFI-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 500.52, ALogP 7.21, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: YSTUULJASVKLKC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.49, ALogP 1.45, HBA 7, HBD 1, PSA 113.42, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4cccc(Br)c4)cs3)C(c3ccccc3O)C2)cc1
InChIKey: UHWOWIVGDIVGKS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 13960 nM (pChEMBL 4.860000133514404)
Descriptors: MW 506.43, ALogP 6.64, HBA 6, HBD 1, PSA 57.95, QED 0.33
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: DHGPQRLBRWSFCA-BYBAJSHNSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method
Measurement: Kd = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.09, ALogP -2.87, HBA 9, HBD 8, PSA 249.97, QED 0.19
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)n([C@H]2CC[C@H](O)CC2)c(=O)n3C)c(C)c1
InChIKey: MFVOIPKDSOFMQO-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 383.45, ALogP 2.67, HBA 8, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): O=C(N1CCCN(Cc2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
InChIKey: RUUQMGJIRUHOJH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.64, HBA 5, HBD 0, PSA 50.6, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: IZTUXLYXZVFVLQ-OAKHTRDSSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of Eu-INSL5 from human RXFP4 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 2068.33
Compound (SMILES): Cc1c(C(=O)N2CCN3CCC[C@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KDXJRPTYKJFHPJ-ZDUSSCGKSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.41, ALogP 0.44, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): O=C(O)c1nonc1NCn1nnnc1Cc1ccccc1
InChIKey: PUTXFHUYYIJFOM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Mus musculus
UniProt: P42232
Assay: Inhibition of STAT5b in mouse BaF3/FLT3-ITD cells assessed as reduction in cell proliferation
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 301.27, ALogP 0.41, HBA 9, HBD 2, PSA 131.85, QED 0.66
Compound (SMILES): CCOCn1c(C(=O)c2cccc(-c3ccccc3)c2)cc(=O)n(O)c1=O
InChIKey: GBSPWMMPHCLIOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.37, ALogP 2.14, HBA 7, HBD 1, PSA 90.53, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)c1.O=C(O)C(F)(F)F
InChIKey: NAGPRCAXXKTFSA-OAZHBLANSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells assessed as blocking of CDK14 pulldown incubated for 4 hrs by biotinylated JNK-IN- based pull down assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 620.5, ALogP 5.53, HBA 6, HBD 5, PSA 148.32, QED 0.15
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCC(=O)Nc1ccccc1N
InChIKey: WAPXLVUHXOLPPF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 545.71, ALogP 5.42, HBA 7, HBD 3, PSA 113.34, QED 0.19
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12
InChIKey: FHUWHICQBYOHBL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 3.28, HBA 6, HBD 2, PSA 116.67, QED 0.43
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCCN)c1
InChIKey: RHDFHWYPNJABRA-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.54, ALogP 4.4, HBA 5, HBD 3, PSA 89.27, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: CECKQBMLAKWVDC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.01, ALogP 4.6, HBA 7, HBD 1, PSA 101.09, QED 0.36
Compound (SMILES): CNC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: ARWWVAZVGCKBKL-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 420.95, ALogP 1.48, HBA 6, HBD 4, PSA 115.2, QED 0.51
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CNC3=O)cc(C)c1Cl
InChIKey: QEURJQLBXNSJGE-QGZVFWFLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.51, ALogP 6.9, HBA 5, HBD 1, PSA 61.08, QED 0.27
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(F)c(F)c12
InChIKey: QAGVKVGTJPJOPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 247.25, ALogP 3.33, HBA 2, HBD 1, PSA 33.61, QED 0.74
Compound (SMILES): Cc1csc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)n1
InChIKey: GJKBQIHACPNFBN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human THP-1 cells assessed as reduction in kynurenine production after 24 hrs
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 481.66, ALogP 7.57, HBA 6, HBD 2, PSA 78.6, QED 0.35
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: DZJVBEIZKSATPU-NXSMLHPHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 911.08, ALogP -2.9, HBA 12, HBD 13, PSA 360.84, QED 0.03
Compound (SMILES): COc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HEPJUELRSNLABC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.61, ALogP 5.97, HBA 5, HBD 1, PSA 52.61, QED 0.35
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C(F)(F)F)c4)c3Cl)CC2)n1
InChIKey: BHHQHMWHWLXHGY-SWLSCSKDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as inhibition of 2HG production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 510.88, ALogP 5.12, HBA 7, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)CN(c2ccc(Cl)cc2)CN=3)cc1
InChIKey: CEPZIRGVYPRXDU-LICLKQGHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 990.83 nM (pChEMBL 6)
Descriptors: MW 385.88, ALogP 2.46, HBA 6, HBD 0, PSA 46.83, QED 0.7
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCCCCOc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIKey: OKGXMWXRIMIMTP-JOJDORDVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 824.98, ALogP 6.77, HBA 10, HBD 4, PSA 193.1, QED 0.13
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: MPWLJSNQLXNSIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 545.55, ALogP 8.48, HBA 5, HBD 1, PSA 56.51, QED 0.25
Compound (SMILES): CN[C@@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)C1
InChIKey: WCEZQWLUIBDYGT-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1
InChIKey: KZFPHKZQVCYHEZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 433.54, ALogP 3.88, HBA 8, HBD 1, PSA 90.52, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: UOIKAJRMKYVBJD-CBPXPLCBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.13, ALogP -0.25, HBA 6, HBD 7, PSA 212.6, QED 0.09
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCOC5(CCNCC5)C4)cc3)sc2n1
InChIKey: PBCHSVZGVAROKY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.62, ALogP 3.12, HBA 7, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ONMJKYIALUOKIZ-KRCRVYNFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 624.74, ALogP 4.38, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: BLBOXMBZVLPTBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.89, ALogP 2.74, HBA 6, HBD 3, PSA 163.94, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1
InChIKey: ARJRACZDFPWOBL-DPSWKAHMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 domain (253 to 347 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 560.65, ALogP 1.19, HBA 7, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@H]2CNC[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: SUBXCWDYLSRTGQ-HKLIBBMUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 523.63, ALogP 3.16, HBA 9, HBD 1, PSA 117.23, QED 0.42
Compound (SMILES): CN1C(=O)[C@@]2(Cc3ccc(C[C@]45SS[C@](CO)(C(=O)N4C)N(C)C5=O)cc3)SS[C@]1(CO)C(=O)N2C
InChIKey: WGLWNZBIJQLQOG-GXRSIYKFSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human GST-fused p300 CH1 domain (323 to 423 residues) under hypoxic condition by SPR assay
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 570.74, ALogP 0.19, HBA 10, HBD 2, PSA 121.7, QED 0.46
Compound (SMILES): Cc1cc(-c2ccncc2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: HLPOKMHSMMIVNT-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.3, ALogP 2.86, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: MWOTYENQWQSOQV-VXGBXAGGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.44, ALogP 1.98, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)c2cnc(CN)s2)cc1
InChIKey: NBDAHKYCFLXSEX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.44, ALogP 2.73, HBA 5, HBD 1, PSA 73.05, QED 0.95
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 BD1 (72 to 205 residues) by fluorescence polarization assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OCCF)cc2)CC1
InChIKey: UHRYDWAFSWVCCB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 476.57, ALogP 3.65, HBA 6, HBD 0, PSA 76.15, QED 0.63
Compound (SMILES): Cc1cc(=O)n2c(C(=O)NN)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: AIXSTQCTLIYDOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 363.36, ALogP -1.56, HBA 9, HBD 3, PSA 167.47, QED 0.29
Compound (SMILES): COc1ccc(-c2n[nH]c3ccc(NCc4ccccc4NS(C)(=O)=O)cc23)cn1
InChIKey: CGTVBSFHAMSCIG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged full length human TrkA expressed in U2OS cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition and measured by chemiluminescence method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.5, ALogP 3.62, HBA 6, HBD 3, PSA 109, QED 0.42
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCC3CC3)cc(N3CCCCC3)c2)c1
InChIKey: JPXZSPXKQLJMSO-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 612.82, ALogP 5.05, HBA 6, HBD 4, PSA 102.93, QED 0.2
Compound (SMILES): c1ccc(-c2ccc(-c3noc(-c4ccc(C5=NCCN5)cc4)n3)cc2)cc1
InChIKey: KFBBOEQHDPWPGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 366.42, ALogP 4.42, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CC(=O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: MQSGTFKZHPNPAT-JJNLEZRASA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.36, ALogP -2.55, HBA 12, HBD 4, PSA 205.77, QED 0.39
Compound (SMILES): CC1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C1=O
InChIKey: XZTQUFJGBLKJKO-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.9, ALogP 1.39, HBA 5, HBD 2, PSA 115.89, QED 0.69
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1
InChIKey: RTTHMHMOGKYWMX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3654 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.43, ALogP 4.85, HBA 5, HBD 2, PSA 83.81, QED 0.47
Compound (SMILES): CC(C)Cn1c(=O)[nH]c(C(=O)N[C@H]2CC[C@@H](c3ccccc3)CC2)c(O)c1=O
InChIKey: VBKQYPZEJLYVPT-IYBDPMFKSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin) using D31-POPC-HDL as substrate after 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 385.46, ALogP 2.35, HBA 5, HBD 3, PSA 104.19, QED 0.73
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WSEUXNBUKJJEET-GUPRDMPJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1061.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)C(CCCCNC(=O)CCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(=N)N)NC3=O)NC2=O)nn1)NC(=O)CCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(=N)N)NC3=O)NC2=O)nn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: YXKFMTLNLUJJKO-RGKNPDAKSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage clamp assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 4886.72
Compound (SMILES): O=C(C[C@@H]1CCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: GOJHJBFUANKGFP-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 527.58, ALogP 1.78, HBA 10, HBD 1, PSA 104.54, QED 0.51
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C
InChIKey: WTIJXIZOODAMJT-DHFGXMAYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1110.09
Compound (SMILES): COc1c(-c2ccccc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: OYYORPFJWPWJGK-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 15960 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.48, ALogP 5.15, HBA 4, HBD 2, PSA 92.7, QED 0.42
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C/c2sccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: MAYBNFYGNFINLF-RCIYGFKVSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT-2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 427.35, ALogP 4.87, HBA 5, HBD 1, PSA 62.13, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: PREJOBNWINCNEQ-QTKQWQIASA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 793.87, ALogP 2.16, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): CCN(CC)CCOc1ccc2nc(SCc3ccccc3)n(Cc3cccs3)c(=O)c2c1
InChIKey: NHOYLZLUASCDAH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in lamivudine/entecavir-resistant Hepatitis B virus harboring rtL180M/rtM204V/rt184L mutant infected in human HepG2.2.15 cells assessed as reduction in viral DNA level measured after 72 hrs by PCR analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 479.67, ALogP 5.52, HBA 7, HBD 0, PSA 47.36, QED 0.21
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)c1Cl
InChIKey: ADGRZRHCVXPKAN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.331 nM (pChEMBL 9.479999542236328)
Descriptors: MW 439.99, ALogP 3.88, HBA 5, HBD 1, PSA 52.88, QED 0.54
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: QPNSVBZRKIKQBM-WMELARHKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 706.93, ALogP 4.08, HBA 7, HBD 4, PSA 152.94, QED 0.18
Compound (SMILES): N#Cc1cccc(-c2ccnc(NC(=O)[C@H]3CCCN(C#N)C3)c2)c1
InChIKey: JDTOVBDRZVGBHY-KRWDZBQOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 2.75, HBA 5, HBD 1, PSA 92.81, QED 0.87
Compound (SMILES): O=C(NCc1cccc(O)c1)c1ccc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIKey: KZSSTRPIVNWQIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 452.51, ALogP 5.3, HBA 4, HBD 4, PSA 98.66, QED 0.29
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@H]1COCCN21
InChIKey: FFFOZOQSDJISHN-OCCSQVGLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.44, ALogP 1.11, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(N)=O)c1-c1ccccc1
InChIKey: LFJADBJIIKCZIJ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 427.44, ALogP 3.56, HBA 7, HBD 3, PSA 143.6, QED 0.44
Compound (SMILES): Cc1sc2nc(N)nc(-n3cncn3)c2c1C
InChIKey: KGWXNBQDYYNEEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells by radioligand competitive binding assay
Measurement: Ki = 5690 nM (pChEMBL 5.25)
Descriptors: MW 246.3, ALogP 1.47, HBA 7, HBD 1, PSA 82.51, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CNC(=O)CCCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VMFFXQXFIYFZKK-OMBHGISSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1780.05
Compound (SMILES): CCn1cncc1-c1c[nH]c2c(F)cc(I)cc12
InChIKey: HAULDNLFSXGWJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 8511 nM (pChEMBL 5.070000171661377)
Descriptors: MW 355.15, ALogP 3.8, HBA 2, HBD 1, PSA 33.61, QED 0.7
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3cccc(Cl)c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: RLBIWQSAKAEWMA-CSGPBTBZSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 778.31, ALogP 2.23, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): Cl.Cn1cc2c(nc(NCCCOCCOCCOCCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: NRPAURGBNRURSS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase by [alpha-32P]ATP based method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 1.47, HBA 12, HBD 2, PSA 139.78, QED 0.25
Compound (SMILES): Cl.Cl.O=C(Cc1nc2ccccc2[nH]1)NCCc1nc(C(=O)NCc2ncccc2F)cs1
InChIKey: MHRVPMYAUBUGKN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.49, ALogP 2.38, HBA 6, HBD 3, PSA 112.66, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CC(=O)NO)C3
InChIKey: AJKINJGEIQIPDJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.41, ALogP 1.12, HBA 8, HBD 3, PSA 124.35, QED 0.46
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC3CC3)ncn1-2
InChIKey: YLZWVRAOJGXWTI-CQSZACIVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to GABA-A alpha3 (unknown origin)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.44, ALogP 3.8, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCOCC2)cc1C.N.N
InChIKey: ZGGOCNLFUZDGFY-YIECZYFASA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 756.79, ALogP 4.3, HBA 10, HBD 4, PSA 197.18, QED 0.04
Compound (SMILES): Fc1cccc2c1C(C1CCN(c3nc4ccccc4s3)CC1)n1cncc1-2
InChIKey: CASAHZSMBXHXQI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 390.49, ALogP 5.12, HBA 5, HBD 0, PSA 33.95, QED 0.48
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccnc(-c2ccc(P(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: YJTOOFBJTYJCOY-UYAOXDASSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 565.56, ALogP 1.97, HBA 8, HBD 5, PSA 191.28, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
InChIKey: KAOYFPXMXDKQQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant full length human carbonic anhydrase-7 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 268.34, ALogP 0.96, HBA 3, HBD 1, PSA 80.47, QED 0.87