lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)N2CCC(F)(C#N)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MFLHVPGWUGSQSF-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 355.33, ALogP 0.59, HBA 7, HBD 1, PSA 112.08, QED 0.72
Compound (SMILES): O=C(Cn1ccnc1)NC(c1ccccc1)c1ccccc1
InChIKey: NVNVUGQAFYOBFB-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 291.35, ALogP 2.79, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SSPTXLBVVNUJHQ-CQSZACIVSA-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 441.49, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.66
Compound (SMILES): COc1ccc(F)c(-c2cc(F)c3c(c2)CC[C@H]3Oc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1
InChIKey: YEOGORPDJWRGNB-BKMJKUGQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in absence of human serum by microbeta counting method
Measurement: EC50 = 2156 nM (pChEMBL 5.670000076293945)
Descriptors: MW 464.51, ALogP 6.68, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): Cc1nnc2n1-c1sc(C(C)C)c(Cc3ccccc3)c1COC2
InChIKey: UXBHDSSLUXMPFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 339.46, ALogP 4.38, HBA 5, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3ccc(C(=O)O)cc3)c2c1
InChIKey: JMLMWFWSQZGPPL-RGVLZGJSSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of NQO2 in human SKOV3 cells assessed as reduction in cell viability in presence of 1 uM CB1954 and EPR incubated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 335.36, ALogP 3.7, HBA 5, HBD 2, PSA 83.81, QED 0.55
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: CSFWIRRKNFTOOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 487.02, ALogP 4.67, HBA 4, HBD 2, PSA 60.6, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1cc(-c2c(C)noc2C)c2nc(C3CC3)[nH]c2c1
InChIKey: IMWULQCDNUKJGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTRF assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 348.41, ALogP 4.98, HBA 5, HBD 1, PSA 80.74, QED 0.56
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4ccc(F)cc4)c3)ccc12)C1CC1
InChIKey: KMVVQXBUHOYQKZ-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.52, ALogP 4.66, HBA 4, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)N(C)C)c2cn[nH]c2c1
InChIKey: QHSGPVFWACSQCJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.43, ALogP 2.86, HBA 4, HBD 3, PSA 98.32, QED 0.64
Compound (SMILES): CN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN(C#N)C1
InChIKey: KWNPSLOQFQUTQM-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 312.3, ALogP 2.72, HBA 3, HBD 1, PSA 59.37, QED 0.85
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4cc(C(F)(F)F)cnc4C#N)nn3)c3c(N)ncnc32)C1
InChIKey: IKIRQYBVBUJRIC-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.46, ALogP 2.29, HBA 11, HBD 1, PSA 157.32, QED 0.41
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1)C(N)=O
InChIKey: VKTTUNBICOMMSD-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.54, ALogP 3.84, HBA 5, HBD 3, PSA 119.11, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cn[nH]c3)n[nH]c2c1
InChIKey: RYPDYJRZOCIUNT-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 461.45, ALogP 6.2, HBA 3, HBD 3, PSA 86.46, QED 0.3
Compound (SMILES): CCC(C)c1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: AZUUOJSKCXIOPT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 583.78, ALogP 5.65, HBA 7, HBD 2, PSA 99.15, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)c1ccccc1
InChIKey: PSDULCGBSAPYKD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 311.38, ALogP 2.81, HBA 3, HBD 3, PSA 84.22, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CC[C@@H](C(F)(F)F)C[C@H]2C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DWMVSSFXSVJUOK-ZYHUDNBSSA-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 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc2c(c1)CS(=O)(=O)N2)CC3.O=C(O)C(F)(F)F
InChIKey: RYIGFCHRFNGUEM-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 508.6, ALogP 2.31, HBA 7, HBD 1, PSA 103.17, QED 0.53
Compound (SMILES): CCc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: MQXJQNDJTXQWEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 293.32, ALogP 3.61, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIKey: HTMZSVARGJGKLE-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 352.44, ALogP 3.33, HBA 5, HBD 2, PSA 101.03, QED 0.8
Compound (SMILES): O=C(CCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1
InChIKey: FNINLKAXXFOPIJ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 456.55, ALogP 4.31, HBA 5, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1ccccc1
InChIKey: VLBMEFQKZXFPCO-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine as substrate pretreated followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 507.63, ALogP 5.94, HBA 5, HBD 2, PSA 72.48, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: GAFLTUQDNVDCCP-PRDVVYQQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1094.14
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4[C@@H]3C)c2C)n1
InChIKey: KNGZQZUVWHYXOH-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.42, ALogP 2.33, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1ccc(-n2cc(O)c(=O)cc2C)cc1
InChIKey: QRSJLPSZVUJCLZ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.33, ALogP 0.76, HBA 5, HBD 2, PSA 88.4, QED 0.87
Compound (SMILES): Cl.Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc3c(cc12)CCCC3
InChIKey: OJRYQHSUMMDJGT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.6, ALogP 3.14, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)/N=N/c2ccc(F)cc2)CC1
InChIKey: YQKDABBJXATHLA-OCOZRVBESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 399.47, ALogP 3.84, HBA 5, HBD 1, PSA 69.53, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3c(c1)CCC3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: RJMHDSDUKCLGLF-RRFJBIMHSA-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 relative to control
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 478.56, ALogP 0.92, HBA 11, HBD 3, PSA 168.47, QED 0.46
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CC(NC(=O)CN4CCOCC4)C3)ncc2n1
InChIKey: SRLSKYFOIDUEKP-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 600.79, ALogP 3.93, HBA 10, HBD 2, PSA 98.75, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: JWQYWGKHLAHFBV-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 492.6, ALogP 6.3, HBA 6, HBD 3, PSA 87.14, QED 0.22
Compound (SMILES): CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1)C(N)=O
InChIKey: ZZQGTXKMJSQYRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 417.47, ALogP 2.32, HBA 6, HBD 3, PSA 133.22, QED 0.58
Compound (SMILES): CN1CCN(c2cccc3c2CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: RKMYLISJWSNMBG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 357.48, ALogP 2.19, HBA 4, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): OC(CC1CCCCC1)CC1c2ccccc2-c2cncn21
InChIKey: VXLCRYSJAYJVGS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 296.41, ALogP 4.17, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)OCCc1ccccc1
InChIKey: RJAPTIYVAZHBLF-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using butyrylcholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 30 mins Dixon/Cornish-Bowden plot analysis
Measurement: Ki = 30920 nM (pChEMBL 4.510000228881836)
Descriptors: MW 331.21, ALogP 4.25, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: ASLFEYYVCFLUPC-OXMRCNJYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 1 expressed in HT-29 cells incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1456.87
Compound (SMILES): CN(c1cc(Cl)nn2c(-c3ccc4[nH]ncc4c3)cnc12)[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: CVMCFGQRXHCVJX-WGSAOQKQSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.99, ALogP 4.01, HBA 7, HBD 1, PSA 74.58, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)nc1
InChIKey: RVXMJMTTXVUYSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 414.47, ALogP 3.08, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3ccc([N+](=O)[O-])cc3)ccc2cc1O
InChIKey: BBEPYRRSSZBCMY-OWOJBTEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.32, ALogP 4.32, HBA 4, HBD 2, PSA 100.67, QED 0.42
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C(C)C)n1
InChIKey: BFOSGOZEKIHQOL-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.45, ALogP 2.59, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc(C)c(COc3ccc(OCC(=O)O)c(F)c3)s2)cc1
InChIKey: BMWMPSYKODTNBP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 387.43, ALogP 4.61, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: PNVGMFBPZLBZGJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 438.58, ALogP 4.07, HBA 6, HBD 0, PSA 50.08, QED 0.42
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: BSXMHLSQAUUGRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 422.51, ALogP 0.49, HBA 5, HBD 3, PSA 138.67, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NC)c(OC)c1
InChIKey: JIWRQUFLHUPUNO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 424.44, ALogP 2.83, HBA 7, HBD 4, PSA 117.27, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c(C)c1
InChIKey: KCRXXSQZEZOCFM-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Binding affinity to GST-tagged human EPAC1 CNBD (149 to 318 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by 8-NBD-cAMP based competitive fluorescence assay
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 369.44, ALogP 3.34, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@@H](F)C(=O)O)c3)CC2)c1
InChIKey: YURMBFWELBCIAZ-BSPFGIBGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.52, ALogP 6.1, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCc1ccccc1
InChIKey: LEGWTFBVCYHWOJ-ZLBDCPSSSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 57980 nM (pChEMBL 4.239999771118164)
Descriptors: MW 531.65, ALogP 3.73, HBA 5, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): Cc1cccc2c1SC(=S)N1CCCN=C21
InChIKey: BCZROZPMQANTPH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)c(F)c2)c2ccc(C(=O)NO)cc2)cc1
InChIKey: WIKFAWMVEPRPOC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 689.7, ALogP 6.82, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3ccc(F)c(O)c3)CC2)cc1
InChIKey: BFSWPHDXOKWWQJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cell homogenates using [ethanolamine-1-3H]AEA as substrate after 15 mins by liquid scintillation spectroscopy
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.44, ALogP 4.39, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)Cc2cccc3ccccc23)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XHAYUYYNXCLCFY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 626.22, ALogP 7.85, HBA 5, HBD 3, PSA 84.22, QED 0.12
Compound (SMILES): CN=[S@@]1(=O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)N1C
InChIKey: TYBVENNBOHKGFL-YRVHBCJASA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEFC-Eu-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 438.92, ALogP 2.61, HBA 6, HBD 2, PSA 113.04, QED 0.77
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(c5ccccc5)CC4)c3)cc12
InChIKey: TVJAATHIDLAWME-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 641.72, ALogP 5.44, HBA 6, HBD 3, PSA 128.95, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)c1
InChIKey: OCKGYHNAFJXNHK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.61, ALogP 4.09, HBA 7, HBD 2, PSA 105.98, QED 0.3
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C(C)C
InChIKey: WFQSETLKDVIFCQ-JJZPZGAKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 826.83, ALogP 4.34, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccccc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KLUZCXSKHCEPRH-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.03, ALogP 7.15, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): CC1CN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CC(C)O1
InChIKey: ZIDMXFRRFITNKV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.11, ALogP 6.34, HBA 6, HBD 2, PSA 61.8, QED 0.41
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccc(Cl)cc4)c3)sc2n1
InChIKey: NGGSGBYBKBIEIZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.08, ALogP 4.89, HBA 6, HBD 3, PSA 83.28, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1
InChIKey: BTMRGYAJJAVGSJ-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 313.34, ALogP 1.6, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3)sc2n1
InChIKey: QIODOVIHIVHTOG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.57, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.59
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]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](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)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: BCQNEYQXBIQZLI-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 3452.96
Compound (SMILES): Cc1ccc(-c2cn(C)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: CNMLNGMTKFKAHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 68120 nM (pChEMBL 4.170000076293945)
Descriptors: MW 329.4, ALogP 0.85, HBA 6, HBD 1, PSA 72.28, QED 0.88
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)CC4CC4)c3)ccc12)C1CC1
InChIKey: USXZHEGWWNBLBI-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.5, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.55
Compound (SMILES): COc1cccc2c1C(=O)O[C@H](C)C2
InChIKey: AYIDXPPINFIJKW-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 192.21, ALogP 1.8, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4F)n3C)CC2)CC1
InChIKey: KXTRJGKHZNBLEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 19655 nM (pChEMBL 4.710000038146973)
Descriptors: MW 509.7, ALogP 5.49, HBA 7, HBD 0, PSA 46.42, QED 0.3
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cncs4)c(CN)c3)ccc12
InChIKey: SHBUNLMNTXCFTE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 376.49, ALogP 4.29, HBA 6, HBD 2, PSA 87.05, QED 0.54
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](O)CO)cc21
InChIKey: ZMXRFBPNEUIWLT-OAQYLSRUSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.52, ALogP 2.42, HBA 6, HBD 4, PSA 107.61, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)C[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=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)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CODDQGIQWZJQFF-STMSITDASA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1849.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SOAUZHDKRIMZCV-NUEIFHMISA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.577 nM (pChEMBL 9.239999771118164)
Descriptors: MW 3754.22
Compound (SMILES): CN(C)[C@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000345a HTR1D
Measurement: Ki = 2962 nM (pChEMBL 5.53000020980835)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): Cc1cccc(-c2ncn(C)c2-c2ccc3nccn3c2)c1
InChIKey: KTXPOBFCSXNKQI-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFBR2 kinase domain (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 288.35, ALogP 3.71, HBA 4, HBD 0, PSA 35.12, QED 0.56
Compound (SMILES): CC1(NC(=O)Nc2ccccc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RAPWICCVTNFCJM-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
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 590.49, ALogP 7.11, HBA 6, HBD 2, PSA 87.97, QED 0.23
Compound (SMILES): O=C(Cn1cccc(O)c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GBAYREVXHGRLPG-AWEZNQCLSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Competitive inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cells using R-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 355.35, ALogP 0.85, HBA 5, HBD 4, PSA 124.42, QED 0.52
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3CCN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: KINNWMHNZPEFCD-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 579.75, ALogP 6.94, HBA 5, HBD 0, PSA 70.91, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(OCC(O)C[Te]c2ccccc2)cc1
InChIKey: XWJTVJYMCSBFDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 434.97
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CCC4)c3)ccc12)C1CC1
InChIKey: YLVDJOXELSCRPM-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.5, ALogP 3.87, HBA 4, HBD 3, PSA 103.95, QED 0.57
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4ccccn4)c(CN)c3)ccc12
InChIKey: IYSGQZIVZRDDAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.46, ALogP 4.23, HBA 5, HBD 2, PSA 87.05, QED 0.55
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1ncc(C#N)c(-c2cn(C)c3ccc(F)cc23)n1
InChIKey: HQEITROSOZAASQ-FLIBITNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 584.7, ALogP 5.55, HBA 9, HBD 2, PSA 111.34, QED 0.22
Compound (SMILES): O=C(NCc1cccnn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: XNUCXRCFWLMDFG-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2249 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.48, ALogP 2.07, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C1CCCCCC1
InChIKey: PGQDUBPAOPUUAJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 623.85, ALogP 6.4, HBA 7, HBD 2, PSA 99.15, QED 0.21
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccnc2)n1
InChIKey: VEWCGHUAQXGEIS-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.48, ALogP 1.99, HBA 6, HBD 3, PSA 124.52, QED 0.16
Compound (SMILES): CCCN(CCCc1ccc(O)c(O)c1)C1CCc2nc(N)sc2C1
InChIKey: YBQDTFTUENERQZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.51, ALogP 3.34, HBA 6, HBD 3, PSA 82.61, QED 0.66
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccc(N2CCOCC2)cc1
InChIKey: JQVJKWVGIJHRKB-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.33, ALogP 1.69, HBA 5, HBD 1, PSA 54.7, QED 0.91
Compound (SMILES): Cc1cc(-n2cc(S(C)(=O)=O)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: ZFESQIANWCIUCE-LBPRGKRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 5 mins followed by ATP addition and measured after 60 mins by alpha screen assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 414.47, ALogP 3.17, HBA 7, HBD 2, PSA 105.56, QED 0.52
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(-c2cnc3cnccn23)ccc1C
InChIKey: TZGXRXHVIFVGCP-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 500.52, ALogP 7.21, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)([O-])[O-])c2)o1)[C@@H](CC)N(O)C=O.[Ca+2]
InChIKey: FRHYPDORHLQYOS-MUCZFFFMSA-L
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.55, ALogP 2.77, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCC4(CCOCC4)C3)c2C)n1
InChIKey: PDJXTIWAPGRDFD-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.41, ALogP 1.22, HBA 6, HBD 1, PSA 93.11, QED 0.87
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(N)n1
InChIKey: FQBLHWSOQIUBHO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.34, ALogP 1.99, HBA 6, HBD 2, PSA 84.3, QED 0.87
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(F)cc4)n3C)CC2)CC1
InChIKey: GNSTWTHQXOJWPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 15768 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.7, ALogP 5.49, HBA 7, HBD 0, PSA 46.42, QED 0.3
Compound (SMILES): C[C@@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1
InChIKey: BGQSHVTXOIMPSQ-KPWCQOOUSA-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 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.5, ALogP 2.76, HBA 9, HBD 1, PSA 102.52, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HIWJCCRUFKOHBM-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 616.93, ALogP 7.02, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): O=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2cc(F)c(N3[C@@H]4CO[C@H]5[C@@H]4OC[C@H]53)cc21
InChIKey: QFUVNTNAZDSGRC-SSGKUCQKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) by kinase-Glo luminescent assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 551.52, ALogP 3.58, HBA 7, HBD 1, PSA 70.17, QED 0.59
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(C(=O)O)cc4)nn3)cc2)S1
InChIKey: QVCCPEQQOASTPW-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.42, ALogP 2.87, HBA 8, HBD 2, PSA 123.41, QED 0.58