lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3C[C@@H]4C(C(=O)OC)=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@H](C)O3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@H](OC)C[C@H]12
InChIKey: YPYLGRHDOPMGHC-VUBGEHHSSA-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 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 808.78, ALogP -3.15, HBA 21, HBD 7, PSA 286.51, QED 0.1
Compound (SMILES): COc1nc2ccc(CO)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIKey: YICDZYRPJMNGDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.65, ALogP 5.86, HBA 5, HBD 2, PSA 65.82, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CCc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: PVOUPAMSPXMBHC-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 480.54, ALogP 2.94, HBA 5, HBD 3, PSA 117.09, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cn1
InChIKey: PAKQTWXBGSSCPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 414.51, ALogP 5.81, HBA 3, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: MYZDQYGTUAEWLQ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.92, ALogP 6.77, HBA 5, HBD 2, PSA 73.63, QED 0.37
Compound (SMILES): N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccccc3)CC2)nc1
InChIKey: VCNSLPOQKMCPOO-HCGLCNNCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.54, ALogP 5.09, HBA 4, HBD 2, PSA 81.05, QED 0.58
Compound (SMILES): Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1
InChIKey: LEUBHBGUPVLRLA-RPWUZVMVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.61, ALogP 3.25, HBA 5, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(-c3ccc(/C(C)=N/NC(N)=S)cc3)cc2)cc1
InChIKey: JULWKOOIJLZNIN-MFKUBSTISA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.51, ALogP 4.14, HBA 5, HBD 2, PSA 85.94, QED 0.21
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(Cl)c1
InChIKey: OMVHKIWXIWOKJR-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 448.88, ALogP 5.76, HBA 5, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C3CCOCC3)nc2cc1OCCCN1CCCC1
InChIKey: GHVAAKNVBHGPAS-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.67, ALogP 4.51, HBA 7, HBD 1, PSA 59.09, QED 0.53
Compound (SMILES): CC[C@@H]1Oc2c(Br)cc(Cl)cc2C2CC(C)=NN2C1=O
InChIKey: GMUBTUZIZDTPNF-KIYNQFGBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 20420 nM (pChEMBL 4.690000057220459)
Descriptors: MW 357.63, ALogP 3.92, HBA 3, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2ccncc2)CC[C@@]3(O)[C@H]1C5
InChIKey: RJBNFBRANJUKBQ-URJOCYJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]BNtxA from mouse MOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 7.02 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.47, ALogP 1.37, HBA 6, HBD 3, PSA 94.92, QED 0.7
Compound (SMILES): COc1ccc(OC(=O)CSc2nnc(-c3ccc(O)c(O)c3)o2)cc1
InChIKey: YNMGPKIGVXAMIC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.37, ALogP 2.85, HBA 9, HBD 2, PSA 114.91, QED 0.29
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: PSTCHCLKBWHPBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 494.93, ALogP 4.41, HBA 4, HBD 1, PSA 69.3, QED 0.46
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(/C=C3\SC(=O)N(CC(=O)O)C3=O)cc12
InChIKey: WTRPYSLSPJGGOO-WSVATBPTSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.89, ALogP 5.19, HBA 6, HBD 1, PSA 92.5, QED 0.48
Compound (SMILES): C/C(=C\CC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)C(=O)O
InChIKey: HELKUDFXASVHDM-JLZUIIAYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.52, ALogP 4.32, HBA 6, HBD 2, PSA 78.35, QED 0.62
Compound (SMILES): O=C(c1cccc2ccccc12)c1ccc(OCCCO)c2ccccc12
InChIKey: ICCBFBOJAMDVGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from membrane bound human CB2 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 = 14670 nM (pChEMBL 4.829999923706055)
Descriptors: MW 356.42, ALogP 4.99, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): Oc1ccc(-c2cc3ccccc3s2)cc1
InChIKey: BTHAMNJTBJFIQX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of [125I]2-(3'-Iodo-4'-N-methylaminophenyl) benzothiazole binding to amyloid beta (1 to 40) (unknown origin) after 3 hrs by NaI well counting method
Measurement: Ki = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 226.3, ALogP 4.27, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)Cc3ccc(F)cc3Cl)c2=O)c1F
InChIKey: HSYYASACMQWOTL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 561.96, ALogP 4.82, HBA 6, HBD 1, PSA 79.25, QED 0.31
Compound (SMILES): COC(=O)c1c(Nc2ccc(-c3cncnc3)cc2)c2nccnc2n(O)c1=O
InChIKey: ZAZPLHUCKQEPLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 390.36, ALogP 2.02, HBA 10, HBD 2, PSA 132.12, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccccc3C)C=C1C(N)=O)C2=O
InChIKey: TUALDOHFKJXKNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 4.15, HBA 4, HBD 1, PSA 72.63, QED 0.77
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccc(F)cc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: SDVBLZDNMWQRGM-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 608.62, ALogP 3.71, HBA 9, HBD 1, PSA 119.64, QED 0.23
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@H](O)CC[C@@]31CCN(C)C2
InChIKey: GJRMHIXYLGOZSE-IFIJOSMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 289.38, ALogP 2.07, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: QPHIZJLOEQMIMA-RHSGIQQLSA-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 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 906.1, ALogP -1.28, HBA 11, HBD 8, PSA 299.69, QED 0.08
Compound (SMILES): CN1CCO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: SQZANCWDFOCKIV-WWNPGLIZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 432.52, ALogP 2.02, HBA 5, HBD 2, PSA 75.6, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: SUABTRANGSWJMA-NRFANRHFSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(C#N)c3)c3ccccc3n2)cc1
InChIKey: VIMFSWKXVZYPCP-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 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 352.4, ALogP 4.92, HBA 5, HBD 1, PSA 70.83, QED 0.56
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)s2)cc1
InChIKey: XCQVQGQNCMIKRE-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 533.61, ALogP 4.78, HBA 7, HBD 1, PSA 113.22, QED 0.24
Compound (SMILES): Cc1cc(=O)oc2cc(OCCSC(=S)N3CCN(C(C)C)CC3)ccc12
InChIKey: AYCMSQHGVRSOEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.57, ALogP 3.52, HBA 6, HBD 0, PSA 45.92, QED 0.43
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1ccccc1Cl
InChIKey: CKMBZHIXVDVBQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 355.87, ALogP 3.11, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C\c1ccc(O)cc1
InChIKey: KMOHJUXDKSMQOG-CPUVFPGGSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as substrate assessed as decrease in H2S production preincubated for 3 mins in presence of homocysteine and lead nitrate followed by cysteine addition
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 724.67, ALogP 4.72, HBA 14, HBD 6, PSA 222.65, QED 0.09
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4cccc5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: JUTZPGVOZCBDEN-JUSYPOQYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 3709.47
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CCCCC2)C1
InChIKey: OWWOKYFDMSRUOL-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 = 141.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.5, ALogP 4.45, HBA 3, HBD 1, PSA 66.06, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1-c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: YJYBAPLPCLNLJX-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 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 312.35, ALogP 2.84, HBA 4, HBD 2, PSA 83.05, QED 0.76
Compound (SMILES): O=C(O)CC1CC2(CCN(Cc3ccc4c(c3)Nc3nccnc3S4)CC2)C1
InChIKey: WTTKFMPUQDHYDJ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.52, ALogP 4.15, HBA 6, HBD 2, PSA 78.35, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)cc1OC
InChIKey: QTUJYPVWVKRRMB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 404.22, ALogP 2.9, HBA 6, HBD 2, PSA 102.02, QED 0.68
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C3CCCC3)c12
InChIKey: XIXDTTOZJFTQAB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 471.57, ALogP 6.06, HBA 8, HBD 2, PSA 106.68, QED 0.32
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3ncc(C)c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: STZZWMJHBWEHHQ-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.54, ALogP 3.27, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CN(C(=O)c3cc(C(C)C)c(O)cc3O)C4)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GEFREQREOBNQCO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 883.47, ALogP 7.25, HBA 13, HBD 5, PSA 189.56, QED 0.08
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCOCC3)cc2)c2ccsc2n1
InChIKey: KWNFNWBARLVGRB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 449.54, ALogP 3.55, HBA 8, HBD 3, PSA 108.06, QED 0.41
Compound (SMILES): N#Cc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1
InChIKey: LDOZUOMHDNDABQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 292.27, ALogP 3.18, HBA 4, HBD 1, PSA 73.98, QED 0.74
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cn(C(C)=O)c3ccccc23)c1
InChIKey: WCDXAMRCIDOFKA-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 = 25370 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 3.76, HBA 4, HBD 1, PSA 68.17, QED 0.75
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCCCC3)cc2)Oc2ccc(O)cc21
InChIKey: ZMMPPCWVFJVHTL-JGZNSJETSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.6, ALogP 6.42, HBA 5, HBD 2, PSA 62.16, QED 0.43
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)C[C@H](C)NC(=O)[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[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: SFFQDJXAJFFFOH-QSJQWNKCSA-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 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1506.94
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3cccs3)nc12
InChIKey: USNKOSVFZIVLHG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 345.48, ALogP 4.07, HBA 8, HBD 2, PSA 76.72, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3cccc(O)c3)c2c1
InChIKey: FTGZVBPWZXMQTO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 426.35, ALogP 5.67, HBA 6, HBD 2, PSA 101.18, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4cccc5nonc45)cc3)nc2c1)c1ccc(Cl)s1
InChIKey: OCVPTBVNAPSTBP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cc(F)ccc12
InChIKey: BRGBGFQNIVGJBJ-JTQLQIEISA-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 278.33, ALogP 2.31, HBA 5, HBD 3, PSA 84.06, QED 0.75
Compound (SMILES): CCCCCc1cc(O)c(C(=O)NCC(=O)O)c2ncnn12.Cl
InChIKey: OOPFZUWZGJKJKA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 306.32, ALogP 0.98, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3ccc(F)cc3c3c(=O)n(CC(=O)O)c(C)nc23)cc1
InChIKey: DFNWHBVRWCMUBN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.37, ALogP 3.15, HBA 6, HBD 1, PSA 94.31, QED 0.54
Compound (SMILES): NC(CCCCN(Cc1ccccc1)Cc1ccccc1)C(=O)N1CCCC1
InChIKey: XPAMLNFENXRKQB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 379.55, ALogP 3.81, HBA 3, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3F)cc1C(C)=O)C2=O.[Br-]
InChIKey: DMQXLFGOMHWVNS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.49, ALogP 4.36, HBA 3, HBD 0, PSA 47.25, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(N)[nH]1
InChIKey: BZAJPZLNUKGPFS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 154.17, ALogP 0.77, HBA 3, HBD 2, PSA 68.11, QED 0.62
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1cccs1
InChIKey: SRAWFZIQRKSPBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 350.2, ALogP 2.94, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): CCCOc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
InChIKey: HDCGZTAEMHVMPH-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 387.17, ALogP 3.27, HBA 4, HBD 2, PSA 71.69, QED 0.77
Compound (SMILES): NCCNc1cc(N2CCc3ccccc3C2)nc2ccccc12
InChIKey: XJUMYMCVLXUNSE-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.42, ALogP 3.17, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): O=C(O)C[C@H](c1ccc2c(c1)OC(c1ccc(-c3cccc(O)c3)cc1)CC2)C1CC1
InChIKey: PHEYUQCJRZQNEM-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 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.5, ALogP 6.09, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)ccc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: TWEUXWSSJOPCON-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 667.19, ALogP 6.01, HBA 10, HBD 5, PSA 171.64, QED 0.12
Compound (SMILES): C[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: JFVYUMCLAOMZHX-ZDUSSCGKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.41, ALogP 3.8, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O)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
InChIKey: BOOBOONHYXTLJF-IDKRDLHQSA-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1157.47
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3cccc(Cl)c3)cc2c1
InChIKey: KDGMDAKBNWXSMK-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 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 299.76, ALogP 4.51, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): COc1cc(NC(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C(F)(F)F)cc2)cc(OC)c1
InChIKey: LCHNZGFJDGPEJG-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 610.59, ALogP 6.53, HBA 9, HBD 3, PSA 119.1, QED 0.19
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCCC3)c2n1
InChIKey: BZPVJYOEDUIYGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 555.61, ALogP 5.45, HBA 8, HBD 2, PSA 115.33, QED 0.29
Compound (SMILES): O=C1/C(=C/c2ccccc2O)Cc2ccccc21
InChIKey: MTRGPBISOZJVME-JLHYYAGUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 236.27, ALogP 3.21, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Fc1ccc(-c2nc3c(N4CCNCC4)ccnc3n2Cc2cccc(F)c2)cc1
InChIKey: YARJPJFDFKXJFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 405.45, ALogP 3.83, HBA 5, HBD 1, PSA 45.98, QED 0.56
Compound (SMILES): O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@@H]1CCNC[C@H]1O
InChIKey: URMBCLYWOMRBAV-XMZCPZMQSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 536.96, ALogP 4.52, HBA 7, HBD 2, PSA 87.46, QED 0.48
Compound (SMILES): COc1ccccc1OCC(=O)Nc1nnc(COc2ccccc2)s1
InChIKey: IUJGZDALZFGFJA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of recombinant human cytosolic PTPepsilon expressed in Escherichia coli BL21 (DE3) using E527-P-Q-pY530-Q-P-G-E-N-L536 as substrate after 60 mins by malachite green assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 371.42, ALogP 3.14, HBA 7, HBD 1, PSA 82.57, QED 0.65
Compound (SMILES): S=C(N/N=C/c1ccc2ccccc2n1)NC1CCN(Cc2ccccc2)CC1
InChIKey: ZLUQWYLLFBQNGQ-LFVJCYFKSA-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 403.56, ALogP 3.7, HBA 4, HBD 2, PSA 52.55, QED 0.39
Compound (SMILES): COc1cccc(/C(=C2/C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)c2ncc[nH]2)c1
InChIKey: DWVUSHQIGRMJJT-YSBOMUIGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 480.52, ALogP 3.79, HBA 5, HBD 4, PSA 116.34, QED 0.3
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc6[nH]ccc56)c34)n(-c3ccccc3)c(=O)c12
InChIKey: DQFBCPJYUUEXAD-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 500.57, ALogP 5.39, HBA 7, HBD 3, PSA 108.69, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1cccc2ccccc12
InChIKey: TUFUNAFBBIVNLI-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 507.66, ALogP 4.71, HBA 6, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YQBBQYRBUJRWAM-BWGUADLZSA-N
Target: Hyaluronan mediated motility receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O75330
Assay: Inhibition of C-terminal His-tagged 7 kDa RHAMM (unknown origin) binding to HA after 240 secs by SPR method
Measurement: Kd = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 1340.32
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c2c1c(=O)oc1ccccc12
InChIKey: YYHWWPGUGBLOMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 320.3, ALogP 3.14, HBA 5, HBD 1, PSA 85.33, QED 0.57
Compound (SMILES): COc1cc2nc(/C=C/c3ccccc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: ISINDGZUJYROBM-CMDGGOBGSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 497.62, ALogP 3.22, HBA 7, HBD 2, PSA 119.67, QED 0.47
Compound (SMILES): Cn1ccc(COc2cnc(C(N)=O)cc2-c2ccc(F)cc2)n1
InChIKey: SSSNPJKQBYVHBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of mGlu2R (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.33, ALogP 2.3, HBA 5, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCC(NCc3ccc(C)cc3C)CC2)O1
InChIKey: VZUSSQMIRYIEKX-UMBAGBCYSA-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 cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.52, ALogP 4.78, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1ccc2[nH]ccc2c1
InChIKey: WODFPJNXUASCLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 3.55, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccccc2F)C[C@H](N)[C@H]1NC(C)=O
InChIKey: ITPZOWJIQRIMRZ-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.49, ALogP 2.18, HBA 4, HBD 3, PSA 93.45, QED 0.63
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4)CC3)s2)cc1
InChIKey: JNJZUQNREVHUNF-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 478.67, ALogP 4.91, HBA 7, HBD 2, PSA 75.08, QED 0.5
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)[C@@H](C)O)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: GMFGIAAVYFVKEH-ABAIWWIYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.99, ALogP 2.61, HBA 8, HBD 4, PSA 147.3, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OAKSTNPCHNFJFI-IPFQDVGCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR-LBD (unknown origin) assessed as biotin-labeled SRC-1 recruitment after 30 mins by Alpha Screen assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 538.72, ALogP 3.33, HBA 7, HBD 5, PSA 136.68, QED 0.31
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(c1cc(Cl)cc(Cl)c1)C(=O)N2
InChIKey: URDHMSXMPURLSH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 389.24, ALogP 5.34, HBA 4, HBD 1, PSA 64.36, QED 0.64
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ZOWNEYCAJDYRTM-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 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 502.66, ALogP 4.57, HBA 9, HBD 1, PSA 99.25, QED 0.21
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3ccccc3F)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: WQNNWHBGYBMKCZ-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 520.62, ALogP 4.45, HBA 6, HBD 2, PSA 91.62, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4ccccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: FFBVONWPZBISIM-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 508.58, ALogP 4.11, HBA 6, HBD 3, PSA 117.09, QED 0.24
Compound (SMILES): CCN(CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1)C(=O)N[C@H](C(N)=O)[C@H](C)O)C(C)C
InChIKey: XUMQYABMCBCBQF-RWCCSHLZSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to C-terminal His-tagged CDYL2 (1 to 75 residues) (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells by ITC method
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 792.03, ALogP 2.26, HBA 8, HBD 7, PSA 212.06, QED 0.08
Compound (SMILES): O=c1c(OCc2ccc([N+](=O)[O-])cc2)coc2cccc(CC3CCCCC3)c12
InChIKey: QRVMQUQEEDSDEI-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 393.44, ALogP 5.4, HBA 5, HBD 0, PSA 82.58, QED 0.41
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OC4CCC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: RSNBNSNKRKKELL-UIYYPJJGSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.74, ALogP 5.92, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc(C(=O)NC2CCCCC2)c1
InChIKey: IQDNOOCZAMBKDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.4, ALogP 4.14, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): C[C@@H](c1ccccn1)N(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIKey: MEPBMCYDMSNDHL-FXAWDEMLSA-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 SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.5, ALogP 2.9, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: VEKYOUZLIUEJTC-GMXVVIOVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 343.39, ALogP 0.31, HBA 6, HBD 2, PSA 106.98, QED 0.6
Compound (SMILES): N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N1CCC2(CC1)CCN2Cc1c[nH]c2ccc(Cl)cc12
InChIKey: IVAICWDIFHSTQL-QHCPKHFHSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.47, ALogP 5.09, HBA 3, HBD 3, PSA 81.15, QED 0.35
Compound (SMILES): C[C@H]1C[C@H]2OC(=O)[C@@]34O[C@@H]3CC[C@@H]([C@]1(C)CCC1=CCOC1=O)[C@@]24C
InChIKey: RDRBGLFPJVYBMG-PYJDCDGTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) dimerization
Measurement: IC50 = 10270 nM (pChEMBL 4.989999771118164)
Descriptors: MW 346.42, ALogP 2.78, HBA 5, HBD 0, PSA 65.13, QED 0.58
Compound (SMILES): C[C@@H]1CCc2c(cc(Br)c(F)c2Br)N1C=S
InChIKey: HRJAGBWLKOKNPD-ZCFIWIBFSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Inhibition of recombinant human GST-tagged EPAC1 (149 to 881 residues) expressed in Escherichia coli Rosetta 2(DE3) assessed as reduction in guanine nucleotide exchange activity using BODIPY-labeled GDP loaded Rap1A by fluorescence assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 367.08, ALogP 4.45, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)Nc5ccc(S(N)(=O)=O)cc5)c(C)c4cc23)cc1
InChIKey: HNDIGTHNGRPZML-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 502.55, ALogP 4.65, HBA 6, HBD 2, PSA 132.61, QED 0.34
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1
InChIKey: ZJOWQMMGXYFDHJ-CJFMBICVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 542.66, ALogP 3.15, HBA 6, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): COc1cccc(-n2nc(C(=O)NCCCCCC(=O)NO)nc2-c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: KAERXSYXPLNYFJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells after 72 hrs by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 513.55, ALogP 2.76, HBA 10, HBD 3, PSA 146.06, QED 0.18