lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1
InChIKey: KSDJEFBPBCSCLA-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to isotopically labeled and N-terminal thioredoxin-His6 tag with N-terminal thrombin-cleavage site containing recombinant BCL6 BTB domain C8Q/C67R/C84N/E99V mutant ( 1 to 129 residues) (unknown origin) expressed in Escherichia coli by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 573.77, ALogP 3.26, HBA 6, HBD 3, PSA 80.8, QED 0.28
Compound (SMILES): CN(CCN(C)Cc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1)CCn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: OEJQOBRQZABLAP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 746.71, ALogP 7.39, HBA 11, HBD 3, PSA 143.01, QED 0.11
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1-c1ccc(-c2ccc3c(c2)CN(C)C3=O)s1
InChIKey: DJWOBGIESVVOCB-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.59, ALogP 6.06, HBA 4, HBD 1, PSA 66.48, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: KHPIYKLJXXKAMD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 506.52, ALogP 6.53, HBA 4, HBD 0, PSA 51.66, QED 0.26
Compound (SMILES): COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: GEUURTZIEGFZAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 255.25, ALogP 0.38, HBA 5, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): COc1cc2c(NC3CCNCC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: QUDNDJNGIQINLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.61, ALogP 4.84, HBA 7, HBD 2, PSA 71.79, QED 0.44
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(C(F)(F)F)ccc5O)c34)n(-c3ccccc3)c(=O)c12
InChIKey: BZMBGAXPBFDBTD-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 545.53, ALogP 5.63, HBA 8, HBD 3, PSA 113.13, QED 0.26
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cc(OC)cc3n2)cc1
InChIKey: KALYBLCPMCWTDM-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.57, ALogP 5.43, HBA 6, HBD 0, PSA 53.05, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: ILCRUIWMTZLLPL-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.64, ALogP 5.66, HBA 7, HBD 3, PSA 119.75, QED 0.3
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2cnc3ccccc3n2)[C@H]2CCOC2)CSC1(C)C
InChIKey: ODVGJPWEYXKMAT-FBNHIDGJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect after 5 days by MTT assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 724.88, ALogP 3.16, HBA 9, HBD 4, PSA 162.85, QED 0.17
Compound (SMILES): CC(C)CCN(CCCCCC(=O)NO)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIKey: NZDJAZHCXJRHDE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.61, ALogP 3.08, HBA 8, HBD 3, PSA 112.38, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12
InChIKey: OKMLKPZWOJBRQA-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 494.04, ALogP 3.92, HBA 7, HBD 0, PSA 91.03, QED 0.37
Compound (SMILES): O=C(O)CCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIKey: XUZVJWZDGOZEHX-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 300.34, ALogP 2.67, HBA 4, HBD 2, PSA 83.05, QED 0.78
Compound (SMILES): C#CCNC1CCc2c(OCc3ccc(F)cc3)cccc21
InChIKey: JGJSANCOXVWNKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 295.36, ALogP 3.61, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cc1cc(-c2cccc(C#N)c2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: QOOKVBVTEODITI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.49, ALogP 5.99, HBA 6, HBD 2, PSA 97.42, QED 0.41
Compound (SMILES): COc1cc(-c2cnc3c(N4CCO[C@H](C)C4)snc3c2)ccc1N
InChIKey: PVQOUORBZGWMAM-LLVKDONJSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.45, ALogP 3.17, HBA 7, HBD 1, PSA 73.5, QED 0.73
Compound (SMILES): O=C(Nc1nc(-c2cccc(O)c2)cs1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: BYTPJJZTQDGDEU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.41, ALogP 4.51, HBA 6, HBD 2, PSA 80.68, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2ccncc2)cc1)c1ccc2c(c1)OCCO2
InChIKey: SEJFZXHYUPWZNQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.64, ALogP 3.33, HBA 8, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: HAEGPUNQGVPWAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 268.08
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C)nc2cc1OCCCN1CCCC1
InChIKey: DKHFXUKOWLZXHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.58, ALogP 3.92, HBA 6, HBD 1, PSA 49.86, QED 0.66
Compound (SMILES): Cc1ccc(OC(=O)CSc2nnc(-c3ccc(O)c(O)c3)o2)cc1
InChIKey: YSPSMLFMFFGDSE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 358.38, ALogP 3.15, HBA 8, HBD 2, PSA 105.68, QED 0.31
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H](C)O2)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIKey: ZQGQHCBDBUULPU-ZHEVSQDMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 778.75, ALogP -3.53, HBA 20, HBD 8, PSA 288.28, QED 0.1
Compound (SMILES): O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCN1CCCC1
InChIKey: ZRSIIYPHIMZESQ-UUYOSTAYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.99, ALogP 5.89, HBA 6, HBD 0, PSA 58.44, QED 0.37
Compound (SMILES): Cc1ccc(C2NC(=S)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: BXWNQTZFDOYIOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 324.45, ALogP 3.24, HBA 3, HBD 3, PSA 62.97, QED 0.7
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)Nc4ccc(N5CCOCC5)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: RXEBKDMZSBREMA-XAXBERRVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 619.16, ALogP 6.24, HBA 7, HBD 1, PSA 94.17, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)CNc2ccc3c(c2)OC(F)(F)O3)on1
InChIKey: MHXPARNUWACDCB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at Adenosine receptor subtype 2B in human RBC assessed as change in erythrocyte morphology incubated for 3 hrs with occasional gentle stirring for every 30 min measured for every 12 hrs by microscopic analysis
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.24, ALogP 2.36, HBA 6, HBD 2, PSA 85.62, QED 0.9
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ccc([Se]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BZCALQBLMIMACW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 503.44
Compound (SMILES): N#Cc1cccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc(F)c3F)CC2)n1
InChIKey: YBRFASBDVAVMNI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 486.48, ALogP 3.02, HBA 6, HBD 1, PSA 105.98, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(C)c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: FPBTZJZYQQHCSK-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 29.82 nM (pChEMBL 7.53000020980835)
Descriptors: MW 479.62, ALogP 4.41, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): CN1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21
InChIKey: MZOQJWDNYAZPNA-NMWGTECJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 375.45, ALogP 3.39, HBA 3, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): Cc1oc2c(c1C(=O)OCC(F)(F)F)C(=O)c1ncccc1C2=O
InChIKey: URMMTGIWQIIUPR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.23, ALogP 2.48, HBA 6, HBD 0, PSA 86.47, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cccnc5)cc4c32)ccc1C
InChIKey: ZFKUIXUALOAFLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.48, ALogP 5.03, HBA 5, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VTOGAHCWFMTSAU-DUJSLOSMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Wistar rat plasma angiotensin 1-converting enzyme using H-hippuryl-His-Leu-OH as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 17480 nM (pChEMBL 4.760000228881836)
Descriptors: MW 719.88, ALogP -2.57, HBA 10, HBD 7, PSA 249.6, QED 0.08
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1
InChIKey: NYFSBSYMSVXEFA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIKey: ZYFUQXCMILKUMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 364.21, ALogP 5.11, HBA 5, HBD 2, PSA 62.73, QED 0.67
Compound (SMILES): CC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3Cl)ccc2C1=O
InChIKey: HJVNDYYJJHZYSQ-MHZLTWQESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 512.94, ALogP 6.93, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2ccc(B(O)O)cc2)nn1C
InChIKey: NBAFNTUPZRZFCQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM labelled Bid-BH3 binding to N-terminal GST-tagged human recombinant MCL1 expressed in Escherichia coli BL2(DE3) after 60 mins by TR-FRET assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 589.46
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(NN=C3CCCCCCC3)n2)c1
InChIKey: DHJBBAYQZCDMAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 344.44, ALogP 5.23, HBA 6, HBD 1, PSA 80.42, QED 0.61
Compound (SMILES): O=S(=O)(c1cc(Cl)c(O)c2ncccc12)N1CCCC1
InChIKey: QHPXFBDKTTWXGR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 312.78, ALogP 2.38, HBA 4, HBD 1, PSA 70.5, QED 0.92
Compound (SMILES): O=S(=O)(NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)N1CCOCC1
InChIKey: FLISEFCWNXVIDH-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 462.6, ALogP 1.82, HBA 8, HBD 2, PSA 99.69, QED 0.59
Compound (SMILES): CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: UETLZTFBKJSNHG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.45, ALogP 3.09, HBA 4, HBD 0, PSA 36.02, QED 0.85
Compound (SMILES): NC(=O)NCCNc1cc(N2CCc3ccccc3C2)nc2ccccc12
InChIKey: YLABVEGEETZRGA-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.45, ALogP 2.88, HBA 4, HBD 3, PSA 83.28, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccc4c(c3)OCCO4)c1)cn2C(C)=O
InChIKey: YEXZXANCTNBBKW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.48, ALogP 4.7, HBA 7, HBD 2, PSA 116.09, QED 0.42
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2cnc(C(=O)NC3CCCc4ccccc43)s2)cc1
InChIKey: XNBNQXSRSWCVJA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 474.58, ALogP 5.11, HBA 5, HBD 2, PSA 88.52, QED 0.44
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CCNCC2)CC1
InChIKey: JTEIMHCNAYARNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 233.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 434.52, ALogP 3.26, HBA 4, HBD 2, PSA 78.09, QED 0.66
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cccs5)[nH]c4c3)nc12
InChIKey: IQLOGUSBOICIPD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 346.42, ALogP 4.01, HBA 6, HBD 1, PSA 71.76, QED 0.52
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2cc3cc(Br)ccc3[nH]2)cc1
InChIKey: ZSBHOCVLOMTACK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO1 Enzymatic Inhibition Assay: A standard reaction mixture (200uL/well) containing 50mM potassium phosphate buffer (pH 6.5), 20 mM ascorbic acid (neutralized with NaOH), 200 ug/mL catalase, 10uM methylene blue, 6.25 ug/mL recombinant human IDO1 and 200 uM L-Tryptophan was added to the test compound dissolved in DMSO at a determined concentration. The mixture was incubated for 1 hour at 37C and the rection was stopped by adding 40uL/well of 30% (w/v) trichloroacetic acid. After heating at 65C for 15 min, 125 uL was transferred into a well of a 96-well microplate and mixed with 125uL of 2% (w/v) p-dimethylaminobenzaldehyde in acetic acid.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.25, ALogP 4.71, HBA 3, HBD 1, PSA 57.4, QED 0.56
Compound (SMILES): Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)nc(N)n1
InChIKey: JTTTWNOSNPJPPL-AWEZNQCLSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human LeuRS assessed as reduction in ATP consumption
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.47, ALogP 1.21, HBA 7, HBD 3, PSA 141.06, QED 0.69
Compound (SMILES): Cc1ccnc(NC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)c1
InChIKey: LHSSURSAQNZWRD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.4, ALogP 5.29, HBA 4, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): CCCC[C@@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: SNFYCTOUQUHQHW-VHOIFCQFSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1478.89
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNS(=O)(=O)c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: WKHZIJQSQUVAND-VJOSFJBDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 545.83, ALogP 6.01, HBA 4, HBD 3, PSA 86.63, QED 0.35
Compound (SMILES): Cc1oc2c(c1C(=O)OC[C@H](O)CO)C(=O)c1ncccc1C2=O
InChIKey: VYDOWTGEDPJUAU-MRVPVSSYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.28, ALogP 0.27, HBA 8, HBD 2, PSA 126.93, QED 0.65
Compound (SMILES): COc1cc(-c2noc3c2CCCC3OCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HVSDVHPRZDUPMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.47, ALogP 5.72, HBA 6, HBD 0, PSA 62.31, QED 0.38
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C3(C[C@]12C)N=N3
InChIKey: XTYPPDSIUKPGGA-NHQGGFKJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA chloride current incubated for 15 to 25 secs by two-electrode voltage clamp assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.5, ALogP 4.37, HBA 4, HBD 1, PSA 62.02, QED 0.77
Compound (SMILES): CC(=O)N1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIKey: CDPIAGLBOMIBHH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.39, ALogP 2.13, HBA 4, HBD 0, PSA 74.76, QED 0.84
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@H]3C[C@@H]2CN3)CN1)[C@H]1CCCc2cccnc21
InChIKey: FUIQAGUAFJESOC-CTVDGRRTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.57, ALogP 2.66, HBA 5, HBD 2, PSA 43.43, QED 0.82
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc2cc(F)ccc12
InChIKey: WHKQLSTUQFRCNC-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 292.36, ALogP 2.7, HBA 5, HBD 3, PSA 84.06, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: ZQMJRMGRRHWVKV-QHCPKHFHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.58, ALogP 2.9, HBA 4, HBD 1, PSA 83.71, QED 0.63
Compound (SMILES): O=c1cc(O)c2ccc(O)c(O)c2o1
InChIKey: CNTKQZXDAYRFBY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 194.14, ALogP 0.91, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: DWCLOFJVHUBMBQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 8156 nM (pChEMBL 5.090000152587891)
Descriptors: MW 353.51, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)C1CC1
InChIKey: NREOZWPOBWZLGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrate pretreated for 30 mins followed by substrate addition measured after 1 hr by IMAP assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 4.06, HBA 2, HBD 3, PSA 73.57, QED 0.53
Compound (SMILES): COC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc(OC)cc2)c1=O
InChIKey: MYBLJJZWKBQFRL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.6, ALogP 5, HBA 6, HBD 1, PSA 86.63, QED 0.48
Compound (SMILES): COc1cc2ncc(-c3ccc(O)cc3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: YNHYIKTXFQHPKP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 360.44, ALogP 3.29, HBA 6, HBD 1, PSA 80.9, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)ON3C(=O)C4CN(Cc5ccccc5Cl)CCN4C3=O)CC2)cc1
InChIKey: AFEZXASSRLZKNQ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged FP probe addition and measured after 30 mins by SDS-PAGE fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.98, ALogP 2.67, HBA 7, HBD 0, PSA 85.87, QED 0.57
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCC4)CC3)s2)cc1
InChIKey: ZCVJRSKFVAZOMW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 464.64, ALogP 4.52, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): COCOc1ccc(CC2Cc3cccc(OCC4CCCCC4)c3C2=O)cc1
InChIKey: SKOKIXRPMALNOY-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.51, ALogP 5.23, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): CCOc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
InChIKey: HKOVCWKJPFIXHL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by ITC
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 373.15, ALogP 2.88, HBA 4, HBD 2, PSA 71.69, QED 0.81
Compound (SMILES): NCC(O)CNc1cc(N2Cc3ccccc3C2)nc2ccccc12
InChIKey: OWMATFCSYSEGKD-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 2.49, HBA 5, HBD 3, PSA 74.41, QED 0.67
Compound (SMILES): OCc1oncc1-c1ccccc1
InChIKey: QCSOQESZERETGO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 175.19, ALogP 1.83, HBA 3, HBD 1, PSA 46.26, QED 0.76
Compound (SMILES): O=C(O)C[C@H](c1ccc2c(c1)OC(c1ccc(-c3cccc(OC(F)(F)F)c3)cc1)CC2)C1CC1
InChIKey: HCBSOPSDBXRIII-SKCDSABHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 6431 nM (pChEMBL 5.190000057220459)
Descriptors: MW 482.5, ALogP 7.29, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): COc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1ccccc12
InChIKey: MYXBFAKWYQVTKP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.27, ALogP 4, HBA 3, HBD 2, PSA 62.32, QED 0.51
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)cc1
InChIKey: JBFXOVKDLBVNDZ-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 45150 nM (pChEMBL 4.340000152587891)
Descriptors: MW 382.92, ALogP 5.51, HBA 5, HBD 1, PSA 40.52, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)C1CCCCC1
InChIKey: VTOIAAJSSQQCCH-CHOVCMPOSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1197.53
Compound (SMILES): CSC1=NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N1
InChIKey: WQJGSVBTMYODME-YBEGLDIGSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 4.11, HBA 4, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1
InChIKey: SBRAQKCGWPVFBR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 299.76, ALogP 4.51, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: ZUSQIQZYWJTQOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 595.49, ALogP 7.12, HBA 8, HBD 3, PSA 109.87, QED 0.2
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: VNSGJPJUJSVBHV-MOPGFXCFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.48, ALogP 3.85, HBA 5, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: CFAJZNAOOOFZDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 395.91, ALogP 3.13, HBA 4, HBD 3, PSA 101.29, QED 0.6
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(CC(C)C)cc1
InChIKey: RFYYONHGWYGIPG-XNTDXEJSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 249.38, ALogP 2.44, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Br)cc23)CC1
InChIKey: MWMOCOHBGRTIEW-QFIPXVFZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.44, ALogP 4.06, HBA 3, HBD 4, PSA 89.94, QED 0.33
Compound (SMILES): Oc1ccccc1/C=N/NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIKey: IMWLDUOIPZXFFE-KGENOOAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by UV spectrophotometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 368.51, ALogP 2.85, HBA 4, HBD 3, PSA 59.89, QED 0.43
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc6cc[nH]c56)c34)n(-c3ccccc3)c(=O)c12
InChIKey: PSUGETYGEXPIBR-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 500.57, ALogP 5.39, HBA 7, HBD 3, PSA 108.69, QED 0.29
Compound (SMILES): Cc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)s1
InChIKey: DPZVRJRLVYRKDQ-TZIVZOBOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 5.26, HBA 5, HBD 0, PSA 45.56, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C/C=C/c2ccccc2)NC1=O
InChIKey: OENXAXAWMAUKOD-MCEIUCKFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 705.82, ALogP -1.37, HBA 8, HBD 12, PSA 289.53, QED 0.07
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(F)cc3)n2)n[nH]1
InChIKey: NIVIVGADJDEGJO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.45, ALogP 2.89, HBA 7, HBD 3, PSA 85, QED 0.63
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCC(C)C3)cc2F)c1
InChIKey: GXPYOMYHIWPZLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 3.77, HBA 8, HBD 1, PSA 96.89, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(C(=O)C(C)(C)C)CC4)c(C#N)c3)c(C(F)(F)F)c2)cc1
InChIKey: RZKNGKSJPOVCFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 653.77, ALogP 7.05, HBA 5, HBD 1, PSA 107.34, QED 0.28
Compound (SMILES): CCC(Nc1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C)c1ccccc1
InChIKey: VHGHETCHQBYUOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.48, ALogP 4.58, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)C(C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: SXHYEVGZIHMBON-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 399.42, ALogP 5.89, HBA 3, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3cnn(C)c3)c2)c1
InChIKey: ZFYQKUOZOZOKSY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 457.53, ALogP 4.64, HBA 7, HBD 2, PSA 90.3, QED 0.38
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3cc(-c4ccc(Cl)c(Cl)c4)c(=O)oc3c2)nn1
InChIKey: GKDGEBJNWWVTKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 633.62, ALogP 7.16, HBA 9, HBD 1, PSA 99.25, QED 0.09
Compound (SMILES): COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)nc2O)c2ccc([PH](=O)O)cc2)cc1
InChIKey: MKCBPSZOEKPNPH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by LANCE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.42, ALogP 2.26, HBA 8, HBD 3, PSA 147.42, QED 0.34
Compound (SMILES): C[C@H](Oc1ncc(NC(=O)Cc2ccncc2)cc1Cl)c1ccccc1
InChIKey: IQFACHIXVNTGSA-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human His6-tagged RORgammat LBD (264 to 518 residues) assessed as reduction in biotinylated RIP140 co-activator recruitment after 1hr by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.84, ALogP 4.45, HBA 4, HBD 1, PSA 64.11, QED 0.7
Compound (SMILES): COC(=O)c1c(SC)cc(-c2ccc(C)cc2)c2c1-c1cn(-c3ccccc3)nc1CC2
InChIKey: PMZGIYFMXSEHPS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using IR5 insulin receptor-beta (1142 to 1153 residues, pY1146) substrate BY Malachite green dye based assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.57, ALogP 6.12, HBA 5, HBD 0, PSA 44.12, QED 0.28
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3cccc(F)c3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: DSLSFRNYSRYTEP-JFLMPSFJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 520.62, ALogP 4.45, HBA 6, HBD 2, PSA 91.62, QED 0.23