lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4F)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: NTUAWRQDBAVJLK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 596.62, ALogP 4.7, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KAPZNJYOKZDXPF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DACGAATZKIWONI-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(C3CCCCC3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: ZREIKOVBKPAVMW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 526.64, ALogP 4.94, HBA 7, HBD 1, PSA 102.76, QED 0.47
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(N3CCC3=O)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: OQZGBAAWFMGASB-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 513.56, ALogP 2.63, HBA 8, HBD 1, PSA 123.07, QED 0.41
Compound (SMILES): C[C@@H]1OC(C)(C)O[C@H]1C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: FATWEDBJJYSZOL-XLDGYAMZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): Nc1nc(S(=O)(=O)CCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DRFSZHYHGYDGMT-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 515.53, ALogP -1.72, HBA 13, HBD 5, PSA 228.05, QED 0.17
Compound (SMILES): Nc1nc(SCCc2ccc(C(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OATSKNIBVCRQCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 447.47, ALogP 0.05, HBA 11, HBD 5, PSA 176.84, QED 0.24
Compound (SMILES): Nc1nc(SCC(=O)O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PBCOOMVAWMAWKA-TZQXKBMNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.35, ALogP -1.8, HBA 11, HBD 5, PSA 176.84, QED 0.3
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: SFNSLLSYNZWZQG-VQIMIIECSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 3.39, HBA 4, HBD 3, PSA 96.84, QED 0.65
Compound (SMILES): CCCN(CCC)c1cccc2nc(Oc3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: QNEGIRBIDXLQTH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation preincubated for 30 mins measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 438.57, ALogP 6.13, HBA 6, HBD 0, PSA 53.05, QED 0.36
Compound (SMILES): CCN(CC)c1cccc2nc(Oc3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: IKSISVAMLLOCTM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated intracellular cAMP accumulation preincubated for 30 mins measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 410.51, ALogP 5.35, HBA 6, HBD 0, PSA 53.05, QED 0.47
Compound (SMILES): CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QCWCABDSXQYDST-GWKRVTOESA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to Escherichia coli HPPK at pH 8.3 by fluorometric titration
Measurement: Kd = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 634.64, ALogP -3.68, HBA 17, HBD 8, PSA 307.81, QED 0.11
Compound (SMILES): C=CCCC(=O)Nc1ccc(C(=O)N2CCc3nc(C(=O)NO)sc3C2)cc1
InChIKey: OWHBIYPVUQYBPR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 400.46, ALogP 2.37, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)N3CCc4nc(C(=O)NO)sc4C3)cc2)cc1
InChIKey: MUFLGCDHPGLRNJ-NYYWCZLTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 16070 nM (pChEMBL 4.789999961853027)
Descriptors: MW 478.53, ALogP 3.12, HBA 7, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCc3nc(C(=O)NO)sc3C2)cc1)c1ccc(-c2ccccc2)s1
InChIKey: FGGKPKQDDAAFDG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 504.59, ALogP 4.44, HBA 7, HBD 3, PSA 111.63, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCN1CCc2nc(C(=O)NO)sc2C1
InChIKey: CBURELMOKMIBNL-BQYQJAHWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 13480 nM (pChEMBL 4.869999885559082)
Descriptors: MW 386.48, ALogP 1.84, HBA 6, HBD 3, PSA 94.56, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCN2CCc3nc(C(=O)NO)sc3C2)cc1
InChIKey: PCYQTUOAMLWLBY-VMPITWQZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 416.5, ALogP 1.85, HBA 7, HBD 3, PSA 103.79, QED 0.26
Compound (SMILES): O=C(NCCCN1CCc2nc(C(=O)NO)sc2C1)c1ccc(-c2ccccc2)s1
InChIKey: UNAMALAEOWCFPX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 442.57, ALogP 3.17, HBA 7, HBD 3, PSA 94.56, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCc2nc(C(=O)NO)sc2C1
InChIKey: IWJUPSSAMNLEFD-CMDGGOBGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 26390 nM (pChEMBL 4.579999923706055)
Descriptors: MW 400.5, ALogP 2.23, HBA 6, HBD 3, PSA 94.56, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCCN2CCc3nc(C(=O)NO)sc3C2)cc1
InChIKey: IHGNHBSRLZAZHQ-RMKNXTFCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 34120 nM (pChEMBL 4.46999979019165)
Descriptors: MW 430.53, ALogP 2.24, HBA 7, HBD 3, PSA 103.79, QED 0.24
Compound (SMILES): O=C(NCCCCN1CCc2nc(C(=O)NO)sc2C1)c1ccc(-c2ccccc2)s1
InChIKey: NCBNNZIQLTWXDS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 456.59, ALogP 3.56, HBA 7, HBD 3, PSA 94.56, QED 0.27
Compound (SMILES): C=CCCC(=O)Nc1ccc(C(C)N2CCc3nc(C(=O)NO)sc3C2)cn1
InChIKey: WKJHHYTZCOBXBE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 401.49, ALogP 2.68, HBA 7, HBD 3, PSA 107.45, QED 0.37
Compound (SMILES): CC(c1ccc(NC(=O)/C=C/c2ccccc2)nc1)N1CCc2nc(C(=O)NO)sc2C1
InChIKey: WQKUDUNZTFANRI-JXMROGBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 449.54, ALogP 3.43, HBA 7, HBD 3, PSA 107.45, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(C(C)N3CCc4nc(C(=O)NO)sc4C3)cn2)cc1
InChIKey: RXBALWDUSRVLFZ-BJMVGYQFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 479.56, ALogP 3.44, HBA 8, HBD 3, PSA 116.68, QED 0.27
Compound (SMILES): CC(c1ccc(NC(=O)c2ccc(-c3ccccc3)s2)nc1)N1CCc2nc(C(=O)NO)sc2C1
InChIKey: UXUZFHWWBOGYPU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 505.63, ALogP 4.76, HBA 8, HBD 3, PSA 107.45, QED 0.26
Compound (SMILES): CC(C)N(C(=O)/C=C/c1ccccc1)c1cccc(CN2CCc3nc(C(=O)NO)sc3C2)c1
InChIKey: RXIWHWGDUAVETL-VAWYXSNFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 476.6, ALogP 4.28, HBA 6, HBD 2, PSA 85.77, QED 0.3
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCCNCC2)n1
InChIKey: DZBJTZXFZCERBJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 297.36, ALogP 1.09, HBA 6, HBD 2, PSA 84.14, QED 0.83
Compound (SMILES): Nc1ncccc1C(=O)c1cccc(N2CCNCC2)n1
InChIKey: GLHNMQILKIFCNS-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 283.34, ALogP 0.7, HBA 6, HBD 2, PSA 84.14, QED 0.81
Compound (SMILES): CC(C)C[C@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1
InChIKey: VVHIKEQUOUROGD-AWEZNQCLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.44, ALogP 2.11, HBA 6, HBD 2, PSA 84.14, QED 0.81
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(Cl)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: FDFNBRWULOMEEQ-ZDUSSCGKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.89, ALogP 2.77, HBA 6, HBD 2, PSA 84.14, QED 0.78
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C3CC3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: CQBKEYNDDXJYNG-INIZCTEOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 379.51, ALogP 2.99, HBA 6, HBD 2, PSA 84.14, QED 0.75
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(OC(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: CNXKJMKQJSETCG-ZDUSSCGKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 405.45, ALogP 2.72, HBA 7, HBD 2, PSA 93.37, QED 0.68
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(OCC(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: RRVDGFUPCMKXQB-AWEZNQCLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.47, ALogP 3.06, HBA 7, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CCCc1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N
InChIKey: COHIPYSTFCKVTM-KRWDZBQOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.52, ALogP 3.07, HBA 6, HBD 2, PSA 84.14, QED 0.72
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(-c3ccccc3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: REZJFFFRLYLHFH-IBGZPJMESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 415.54, ALogP 3.78, HBA 6, HBD 2, PSA 84.14, QED 0.6
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(Cc3ccccc3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: BJEJWLKDOXDVKI-NRFANRHFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.57, ALogP 3.7, HBA 6, HBD 2, PSA 84.14, QED 0.56
Compound (SMILES): Cc1cc(C(=O)c2cccnc2N)nc(N2CCN[C@@H](CC(C)C)C2)c1
InChIKey: YOSWNJPQIDFLAM-HNNXBMFYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.47, ALogP 2.42, HBA 6, HBD 2, PSA 84.14, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1
InChIKey: RZGWIZIPFZROQZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-kit
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6
InChIKey: NCYSEZCFZIFVEB-CIBORUAJSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli O127:H6 (strain E2348/69 / EPEC)
UniProt: B7UPE2
Assay: Inhibition of rifamycin-resistant Escherichia coli RNA polymerase D516V mutant after 10 mins by rolling circle transcription assay in presence of DNA nanocircle template NC45
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 900.03, ALogP 6.67, HBA 15, HBD 4, PSA 216.42, QED 0.08
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(OCCCCN7CCN(CCn8ccnc8)CC7)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: BWDTVIVNIJMQGS-WQPMZEBSSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli O127:H6 (strain E2348/69 / EPEC)
UniProt: B7UPE2
Assay: Inhibition of rifamycin-resistant Escherichia coli RNA polymerase D516V mutant after 10 mins by rolling circle transcription assay in presence of DNA nanocircle template NC45
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1035.2
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(OCCCCN7CCN(C(=O)Cn8ccnc8)CC7)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JAQLNEWIOJRUDL-MOYKSJOPSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli O127:H6 (strain E2348/69 / EPEC)
UniProt: B7UPE2
Assay: Inhibition of rifamycin-resistant Escherichia coli RNA polymerase S531L mutant after 10 mins by rolling circle transcription assay in presence of DNA nanocircle template NC45
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1049.19
Compound (SMILES): c1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: AMHIHFBLZRZNPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 315.46, ALogP 5.04, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): c1ccc(CCCNCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: URZOIXVPUIVTPT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): c1ccc(CCNCCN(c2ccccc2)c2ccccc2)cc1
InChIKey: QRLQBEGHUYUGEC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 316.45, ALogP 4.66, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): c1ccc(CCCNCCN(c2ccccc2)c2ccccc2)cc1
InChIKey: JPCFVWGPQMKFOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.48, ALogP 5.05, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): Fc1ccc(N(CCNCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: BBYDRFMSSSQLBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.43, ALogP 4.94, HBA 2, HBD 1, PSA 15.27, QED 0.58
Compound (SMILES): Fc1ccc(N(CCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: KCVDLYFIRMHDBH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 366.45, ALogP 5.33, HBA 2, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)NCCN(c1ccccc1)c1ccccc1
InChIKey: VPTXEPRGRRYVEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.43, ALogP 4.18, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)NCCN(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XFHBTCKIWAADLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.44, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: IOQMIGOOKHIODJ-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte cell lysate assessed as inhibition of cap-dependent translation after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 501.82, ALogP -1.41, HBA 10, HBD 5, PSA 199.86, QED 0.19
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: QENQSKUVFAVVRP-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte cell lysate assessed as inhibition of cap-dependent translation after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 483.37, ALogP -2.23, HBA 11, HBD 5, PSA 209.09, QED 0.17
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: QWFXGVANFMDSMH-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte cell lysate assessed as inhibition of cap-dependent translation after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 517.82, ALogP -1.58, HBA 11, HBD 5, PSA 209.09, QED 0.17
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Br)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: YCZIVALBOMAUFR-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte cell lysate assessed as inhibition of cap-dependent translation after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 562.27, ALogP -1.47, HBA 11, HBD 5, PSA 209.09, QED 0.16
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(F)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: AIPHWKAYHNYRMD-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte cell lysate assessed as inhibition of cap-dependent translation after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 501.36, ALogP -2.09, HBA 11, HBD 5, PSA 209.09, QED 0.17
Compound (SMILES): N#Cc1ccc(OCC[n+]2cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)cc1
InChIKey: RHMQELFSDNQEBP-SCFUHWHPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte cell lysate assessed as inhibition of cap-dependent translation after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 508.38, ALogP -2.36, HBA 12, HBD 5, PSA 232.88, QED 0.16
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Cl)c(F)c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: OSDHZJVAKUMRCL-LSCFUAHRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte cell lysate assessed as inhibition of cap-dependent translation after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 535.81, ALogP -1.44, HBA 11, HBD 5, PSA 209.09, QED 0.17
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cc3cc(Cl)ccc3o1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: XCCLFPUBQTZIEH-SCFUHWHPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte cell lysate assessed as inhibition of cap-dependent translation after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 527.81, ALogP -0.86, HBA 11, HBD 5, PSA 213, QED 0.15
Compound (SMILES): CN(c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1ccccc1)COC/C=C/CCNC2=O)S(C)(=O)=O
InChIKey: LQKKTFJDANLOQB-KLBHNDCMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 530.65, ALogP 1.04, HBA 7, HBD 4, PSA 137.07, QED 0.39
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/CCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: MEKPYLBTTKGXAX-VDGLFCQGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 572.73, ALogP 2.16, HBA 7, HBD 4, PSA 137.07, QED 0.36
Compound (SMILES): CN(c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)(C)C)c1)COC/C=C/CCNC2=O)S(C)(=O)=O
InChIKey: MIJJZFPWMIQONO-OTQKIKBLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 586.76, ALogP 2.34, HBA 7, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/CCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: PDQRIFLZLJPPAY-MBLVZZAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 586.75, ALogP 2.55, HBA 7, HBD 4, PSA 137.07, QED 0.35
Compound (SMILES): CN(c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1ccccc1)COCCCCCNC2=O)S(C)(=O)=O
InChIKey: TWVSSHHGCDLMHU-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 532.66, ALogP 1.26, HBA 7, HBD 4, PSA 137.07, QED 0.42
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: ODVXZEJXZBETHN-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.74, ALogP 2.39, HBA 7, HBD 4, PSA 137.07, QED 0.38
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COCCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: FTRSNHHHXATJNL-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 588.77, ALogP 2.78, HBA 7, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C\CCN(C)C(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: JHWZSJJIDCNNBH-NTIAGLRXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 586.76, ALogP 2.5, HBA 7, HBD 3, PSA 128.28, QED 0.41
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: XYJDOUBLYLOJJL-YNYOQIOBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 648.83, ALogP 3.9, HBA 7, HBD 4, PSA 137.07, QED 0.26
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: XYJDOUBLYLOJJL-CALUMKGBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 648.83, ALogP 3.9, HBA 7, HBD 4, PSA 137.07, QED 0.26
Compound (SMILES): Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1ccccc1)COC/C=C/CCNC2=O
InChIKey: PEFONUZATYCZEN-WFKPWQGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 1.95, HBA 5, HBD 4, PSA 99.69, QED 0.54
Compound (SMILES): Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)COC/C=C/CCNC2=O
InChIKey: GBBLFQQTZWGDGP-RXGYCUGNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.62, ALogP 3.07, HBA 5, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)COC/C=C/C[C@@H](c1ccccc1)NC2=O
InChIKey: BEGCWPHKTGGGNN-CKIJMETESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 555.72, ALogP 4.82, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): Cc1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)C/C=C/COC[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIKey: BEGCWPHKTGGGNN-HOQOQLLYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by TRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 555.72, ALogP 4.82, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccc(F)cc3)CC[C@H]2O)CC1
InChIKey: AMSJUDAGEJQOBX-HLUKFBSCSA-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 membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 3119 nM (pChEMBL 5.510000228881836)
Descriptors: MW 428.48, ALogP 3.14, HBA 4, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CC[C@@H](O)[C@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)cc1.O=C(O)C(=O)O
InChIKey: GQKPPNYMKAQYBG-OHIDFYLOSA-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 membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 440.52, ALogP 3, HBA 5, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2O)CC1
InChIKey: LTQTZBIQEOEKKY-HLUKFBSCSA-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 membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 410.49, ALogP 3, HBA 4, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3cccnc3)CC[C@H]2O)CC1
InChIKey: FJTFIAKHQNOXPD-MUCZFFFMSA-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 membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 411.48, ALogP 2.39, HBA 5, HBD 1, PSA 73.74, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3cccs3)CC[C@H]2O)CC1
InChIKey: GSPFYPFTDOTSPP-STYNFMPRSA-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 membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.52, ALogP 3.06, HBA 5, HBD 1, PSA 60.85, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@@H](O)[C@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)s1.O=C(O)C(=O)O
InChIKey: VEMDJLLFCWHBGP-GZJHNZOKSA-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 membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.55, ALogP 3.37, HBA 5, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): Cc1ccsc1C(=O)N1CC[C@@H](O)[C@H](N2CCC(C(=O)c3ccc(F)cc3)CC2)C1.O=C(O)C(=O)O
InChIKey: BEKFPTUJBPPAPD-GZJHNZOKSA-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 membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 430.55, ALogP 3.37, HBA 5, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccc(F)cc4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: FNXBEEYMNOIHEK-OHIDFYLOSA-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 membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 440.52, ALogP 3, HBA 5, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccc(OC)cc4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: URGLLBVZNYVYNM-BNUOYOMZSA-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 membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.55, ALogP 2.87, HBA 6, HBD 1, PSA 79.31, QED 0.68
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@@H]4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: DSXFQAMRYNFRDD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.58, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: DSXFQAMRYNFRDD-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.58, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1
InChIKey: DSXFQAMRYNFRDD-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.58, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: AQQQCXSXMJJHOU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 536.65, ALogP 5.46, HBA 6, HBD 1, PSA 99.13, QED 0.41
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: AQQQCXSXMJJHOU-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 536.65, ALogP 5.46, HBA 6, HBD 1, PSA 99.13, QED 0.41
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1
InChIKey: AQQQCXSXMJJHOU-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.65, ALogP 5.46, HBA 6, HBD 1, PSA 99.13, QED 0.41
Compound (SMILES): Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: SANKBBBKIREHFJ-XMMPIXPASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 566.67, ALogP 4.82, HBA 7, HBD 2, PSA 119.36, QED 0.38
Compound (SMILES): CCS(=O)(=O)CCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c1
InChIKey: CSSOGIIITHPMGY-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.36
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O
InChIKey: FOFXXEHXOCAJIW-GNAFDRTKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human GPR43 expressed in 293 cells assessed as cAMP accumulation after 30 mins by Alphascreen method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: BBWSUMXKRYUIHW-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 529.63, ALogP 5.89, HBA 5, HBD 1, PSA 85.3, QED 0.31
Compound (SMILES): Cc1cc(OC2CCN(C)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.Cl
InChIKey: QDXYBKHMFZABMQ-GJFSDDNBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 501.62, ALogP 5.97, HBA 5, HBD 1, PSA 68.23, QED 0.41
Compound (SMILES): Cc1nc(C)c(COc2cc(C)c(-c3cccc(COc4ccc5c(c4)OC[C@H]5CC(=O)O)c3)c(C)c2)s1
InChIKey: IGVURBUDBGZPQK-XMMPIXPASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.66, ALogP 7.15, HBA 6, HBD 1, PSA 77.88, QED 0.25
Compound (SMILES): Cc1cc(OCc2cccc3nccn23)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: MBUJCOVRBLAAMC-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 534.61, ALogP 6.73, HBA 6, HBD 1, PSA 82.29, QED 0.23
Compound (SMILES): CCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: XVTKVGIZQCELOW-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 552.69, ALogP 5.82, HBA 6, HBD 1, PSA 99.13, QED 0.27
Compound (SMILES): Cc1c(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c(C)c1OC1CCS(=O)(=O)CC1
InChIKey: ONABFDNVYQPVIJ-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 564.7, ALogP 6.07, HBA 6, HBD 1, PSA 99.13, QED 0.35
Compound (SMILES): Cc1c(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c(C)c1OCCCS(C)(=O)=O
InChIKey: FZPYJAIVCJYEMV-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 552.69, ALogP 5.93, HBA 6, HBD 1, PSA 99.13, QED 0.29
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: NLYTXAJRXMLXSQ-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 554.64, ALogP 5.6, HBA 6, HBD 1, PSA 99.13, QED 0.39