lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)c(F)c4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: KREZVKKCLKOMEF-IWXXCEQUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.58, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.46
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZZGVWUSRXVYCSC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.52, ALogP 5, HBA 4, HBD 0, PSA 30.29, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN(C)C)cc1)C2
InChIKey: KNYWWPLXNVIQPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.41, ALogP 2.95, HBA 5, HBD 0, PSA 48, QED 0.81
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(OC(C)(C)C)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZYAKTISGGAZUDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 457.62, ALogP 6.33, HBA 5, HBD 0, PSA 39.52, QED 0.31
Compound (SMILES): CC(C(c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C
InChIKey: LUDUPPNOCMHNSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 429.52, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)c1
InChIKey: YRZCYALYRQWTET-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.56, ALogP 4.51, HBA 5, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccccc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: XNPARDFAECDMGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.51, ALogP 5.15, HBA 4, HBD 0, PSA 30.29, QED 0.44
Compound (SMILES): COC(=O)c1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIKey: SNSYASMKLBWRLR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.55, ALogP 4.94, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(C)N(C)C)c1)C2
InChIKey: GIDXPSSLLTWPAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 399.71 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.43, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CC(C(c1ccc2cc(OCc3cccc(C(=O)N(C)C)c3)ccc2c1)n1ccnc1)N(C)C
InChIKey: WMGCLEIKLXKKON-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 456.59, ALogP 4.86, HBA 5, HBD 0, PSA 50.6, QED 0.38
Compound (SMILES): COC(=O)Cc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIKey: GMYMOUHNOWZKMI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.57, ALogP 4.87, HBA 6, HBD 0, PSA 56.59, QED 0.34
Compound (SMILES): C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: OCOJLTOWRUXQCT-WYSYQWHRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.59, ALogP 5.84, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(C(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: DMLUZARQJJUBAJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 429.52, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.43
Compound (SMILES): COC(=O)COc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIKey: VXPLIKXVYZZBFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 473.57, ALogP 4.71, HBA 7, HBD 0, PSA 65.82, QED 0.31
Compound (SMILES): C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)c(F)c4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: KREZVKKCLKOMEF-IWKAXJDJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.58, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.46
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): COC(=O)c1cccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)c1
InChIKey: FHATZVOKYMKNGI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443.55, ALogP 4.94, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CN(C)C)c1)C2
InChIKey: JREZJVHKBPEZND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.41, ALogP 2.95, HBA 5, HBD 0, PSA 48, QED 0.81
Compound (SMILES): CC(C(c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1ccnc1)N(C)C
InChIKey: GNOBXZHCXJWOKL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 428.54, ALogP 4.25, HBA 5, HBD 1, PSA 73.38, QED 0.46
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(CC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZCFKCDRXDKIAQV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.55, ALogP 4.78, HBA 5, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): COc1ccc([C@@H](CCCC(=O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIKey: YJTFZPUDXPSWOJ-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alphaIIb-beta3 integrin mediated platelet aggregation (PLAGGIN15)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.5, ALogP 3.77, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): CN1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: AUXZCLHKLUWDDZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Concentration for 50% inhibition towards central histamine H1 receptor 
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.63, ALogP 0.87, HBA 7, HBD 1, PSA 91.42, QED 0.59
Compound (SMILES): CCN(CC)Cc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: MEVSAYXXKMDGIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 369.46, ALogP 3.73, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(OCC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: BZFNUUDZCGKAST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 459.55, ALogP 4.62, HBA 6, HBD 1, PSA 76.82, QED 0.37
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(N)=O)ccc2c1)n1ccnc1)N(C)C
InChIKey: OZXGHWIQASWJQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 394.52, ALogP 3.47, HBA 5, HBD 1, PSA 73.38, QED 0.63
Compound (SMILES): CCN(CC)Cc1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: RPSNBPHMKGJZHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.46, ALogP 3.73, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(C)N(C)C)cc1)C2
InChIKey: RHJZVHBZRMYJOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 543.47 nM (pChEMBL 6.260000228881836)
Descriptors: MW 355.43, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc2ccccc2c1
InChIKey: KIVKVDKAEVGINM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.57, ALogP 4.49, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: MUCJLTBRRVGZER-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 410.52, ALogP 5.03, HBA 5, HBD 0, PSA 54.08, QED 0.43
Compound (SMILES): CNC(=O)C(C)(C)COc1ccc2cc(C(C(C)N(C)C)n3ccnc3)ccc2c1
InChIKey: LEDOEMLBTIQWQV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.55, ALogP 3.73, HBA 5, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CCN(CC)C(C)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: PFFIGJRGVPXHLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 383.49, ALogP 4.29, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CN3CCN(C)CC3)c1)C2
InChIKey: UNRGUOAZKUZHRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 396.49, ALogP 2.64, HBA 6, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: HXBMBEUWOITCSP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory activity for binding of PGD-2 to hTP in hTP binding assay using HEK293 cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.45, ALogP 3.54, HBA 4, HBD 2, PSA 88.4, QED 0.68
Compound (SMILES): CCN(CC)C(C)c1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: YSIMPMRBLCPSEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 865.03 nM (pChEMBL 6.059999942779541)
Descriptors: MW 383.49, ALogP 4.29, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCS(=O)(=O)CCC2C(=O)NO)cc1
InChIKey: JKWHUKMFJPDCMY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.48, ALogP -0.23, HBA 7, HBD 2, PSA 130.08, QED 0.39
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(=O)N(C)C)ccc2c1)n1ccnc1)N(C)C
InChIKey: RSDPLFJFCIEHAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 2032 nM (pChEMBL 5.690000057220459)
Descriptors: MW 422.57, ALogP 4.07, HBA 5, HBD 0, PSA 50.6, QED 0.55
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: ATRBKKFCGWCOAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.51, ALogP 5.06, HBA 6, HBD 0, PSA 73.43, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CN3CCCC3)c1)C2
InChIKey: NUMFIFAWUVMOKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 367.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): C#C/C=C/C#CNC(=O)N1CCCN(S(=O)(=O)c2ccc(OCC#CC)cc2)C(C(=O)NO)C1
InChIKey: PBCSMBZCRUWUMR-FNORWQNLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.53, ALogP 0.52, HBA 6, HBD 3, PSA 128.28, QED 0.24
Compound (SMILES): CC(C(c1ccc2cc(OCC(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: HKJCSUNJDASSCM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.42, ALogP 3.04, HBA 5, HBD 1, PSA 67.59, QED 0.71
Compound (SMILES): Cc1ccc(CNn2c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c(O)c3ccccc32)cc1
InChIKey: SFLXBRMOPXRKTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.52, ALogP 3.32, HBA 7, HBD 3, PSA 112.79, QED 0.43
Compound (SMILES): CC(C)Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: GYTJXHOFUIUVJE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.44, ALogP 2.22, HBA 7, HBD 3, PSA 112.79, QED 0.62
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: BZSMXDRJPDFXQG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.47, ALogP 3.93, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN3CCOCC3)cc1)C2
InChIKey: DXPFFPDCRUGNRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 514.05 nM (pChEMBL 6.289999961853027)
Descriptors: MW 383.44, ALogP 2.72, HBA 6, HBD 0, PSA 57.23, QED 0.76
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CCCCC1
InChIKey: RNRITVNLGKWQPF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 2528 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.54, ALogP 3.39, HBA 7, HBD 3, PSA 112.79, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CN3CCCCC3)c1)C2
InChIKey: ABFVBWQMBVYWMV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: In vitro inhibitory concentration against butyrylcholinesterase was determined using rat serum homogenate
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 381.47, ALogP 3.88, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: DKBDATWDEJHFQS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.54, ALogP 1.59, HBA 7, HBD 2, PSA 125.48, QED 0.38
Compound (SMILES): O=C(O)Cn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCC2
InChIKey: PCIBERRZCVARIA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory concentration for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.42, ALogP 3.15, HBA 4, HBD 2, PSA 88.4, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN3CCN(C)CC3)cc1)C2
InChIKey: OBFMYCZUKGNJGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 69.46 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.49, ALogP 2.64, HBA 6, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccccc1
InChIKey: XYWFJCQYELUANV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 446.49, ALogP 3.01, HBA 7, HBD 3, PSA 112.79, QED 0.44
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccc(Cl)s1
InChIKey: KOQPTKWXCLMXDK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 486.96, ALogP 3.73, HBA 8, HBD 3, PSA 112.79, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCNCC2C(=O)NO)cc1
InChIKey: LFDHAXXLFUSQRL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 367.43, ALogP -0.05, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CCC2C(=O)NO)cc1
InChIKey: CCGWFLCBYDXLBZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.54, ALogP 1.5, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CN3CCOCC3)c1)C2
InChIKey: AJHYPSJVJVSKDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 793.14 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.44, ALogP 2.72, HBA 6, HBD 0, PSA 57.23, QED 0.76
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CCCCCC1
InChIKey: JXGOQNYQLMNKRC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 466.56, ALogP 3.78, HBA 7, HBD 3, PSA 112.79, QED 0.5
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1cccnc1
InChIKey: CWJYRLSNZUFZHF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.48, ALogP 2.41, HBA 8, HBD 3, PSA 125.68, QED 0.44
Compound (SMILES): CCC(CC)Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: QXRQLEMWOUOOLR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 426.5, ALogP 3, HBA 7, HBD 3, PSA 112.79, QED 0.58
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSCCC2C(=O)NO)cc1
InChIKey: KRUUUOUZTDKUCF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.48, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(C)CNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: RLRYNTUSJNHWRS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.47, ALogP 2.47, HBA 7, HBD 3, PSA 112.79, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN3CCCC3)cc1)C2
InChIKey: NHKALDYCLFCPIU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: In vitro inhibitory concentration against butyrylcholinesterase was determined using rat serum homogenate
Measurement: IC50 = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 367.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: SMRKDKVRUIEVHG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 471.54, ALogP 1.5, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(C)N3CCN(C)CC3)c1)C2
InChIKey: WIQVBHOBPDSBBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 77.66 nM (pChEMBL 7.110000133514404)
Descriptors: MW 410.51, ALogP 3.2, HBA 6, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): CCCC(CCC)Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: DFFVDXZIODXDSE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 454.55, ALogP 3.78, HBA 7, HBD 3, PSA 112.79, QED 0.5
Compound (SMILES): CCCCNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: MCLUPHLCWVFERX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.47, ALogP 2.61, HBA 7, HBD 3, PSA 112.79, QED 0.56
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1=CCOC=C1
InChIKey: WGHFKULHHVVGGJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 450.48, ALogP 2.28, HBA 8, HBD 3, PSA 122.02, QED 0.56
Compound (SMILES): COc1ccc([C@@H](CCC[C@H](O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIKey: LPDONRQJLDDGHH-PXNSSMCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alphaIIb-beta3 integrin mediated platelet aggregation (PLAGGIN15)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 3.57, HBA 6, HBD 3, PSA 104.57, QED 0.52
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC)CCC2C(=O)NO)cc1
InChIKey: ROWNCZWVCCMTQI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.49, ALogP 0.6, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)C)CCC2C(=O)NO)cc1
InChIKey: DOFYUNJDVUXVMB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.52, ALogP 0.84, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN3CCCCC3)cc1)C2
InChIKey: XLQVMWUFCABLFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 403.05 nM (pChEMBL 6.389999866485596)
Descriptors: MW 381.47, ALogP 3.88, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)CC2C(=O)NO)cc1
InChIKey: VMMAOHBHWSKMLW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.46, ALogP 0.21, HBA 6, HBD 2, PSA 116.25, QED 0.41
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccccc1Br
InChIKey: WHBPMBPVQNPBHA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 525.38, ALogP 3.77, HBA 7, HBD 3, PSA 112.79, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: YNTZVOSILJPSFZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 507.59, ALogP 1.05, HBA 7, HBD 2, PSA 133.32, QED 0.33
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1nccs1
InChIKey: YDHGHTJBNUECKD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.51, ALogP 2.47, HBA 9, HBD 3, PSA 125.68, QED 0.43
Compound (SMILES): CCCCCNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: GAOMOPIDRMGLKA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 426.5, ALogP 3, HBA 7, HBD 3, PSA 112.79, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(C)N3CCCCC3)c1)C2
InChIKey: ZEOPUBHBRCLSHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 38.18 nM (pChEMBL 7.420000076293945)
Descriptors: MW 395.5, ALogP 4.44, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): COc1ccc([C@@H](CCC[C@@H](O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIKey: LPDONRQJLDDGHH-FXAWDEMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alphaIIb-beta3 integrin mediated platelet aggregation (PLAGGIN15)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 3.57, HBA 6, HBD 3, PSA 104.57, QED 0.52
Compound (SMILES): O=C(O)CN1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C2CCCCCC21
InChIKey: HNROBLLXPPBPNO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory concentration for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.49, ALogP 3.95, HBA 4, HBD 2, PSA 86.71, QED 0.77
Compound (SMILES): CCCC(Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21)C(C)C
InChIKey: IVQPKSRFLLILQD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.55, ALogP 3.64, HBA 7, HBD 3, PSA 112.79, QED 0.52
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: LKFNHCFYLDRUTH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 524.6, ALogP 0.71, HBA 8, HBD 3, PSA 154.58, QED 0.27
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1cccc(Br)c1
InChIKey: SPXNOEDBAIIWPU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 525.38, ALogP 3.77, HBA 7, HBD 3, PSA 112.79, QED 0.37
Compound (SMILES): CC1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)O)C1
InChIKey: PTWZVTYHJNTFCV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory concentration for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 416.47, ALogP 3.79, HBA 4, HBD 2, PSA 88.4, QED 0.66
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COC)CCC2C(=O)NO)cc1
InChIKey: VAMKUUUJVOOTKN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 439.49, ALogP -0.17, HBA 7, HBD 2, PSA 125.48, QED 0.34
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccco1
InChIKey: LYKZONDPXOZCQO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 436.45, ALogP 2.6, HBA 8, HBD 3, PSA 125.93, QED 0.45
Compound (SMILES): CC(C)CCNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: LMHHQDADJXOMCP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.5, ALogP 2.86, HBA 7, HBD 3, PSA 112.79, QED 0.58
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C)CC2C(=O)NO)cc1
InChIKey: MCYLJYADJGYSSU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.45, ALogP 0.29, HBA 6, HBD 2, PSA 99.18, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: BLVHWPCGFOTRGU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 457.55, ALogP 1.86, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of PGD2-induced inositol phosphate formation at human chemoattractant receptor-homologous molecule expressed on TH2 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): CC(Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21)c1ccccc1
InChIKey: FWPOEHQMYGFYCF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 460.52, ALogP 3.57, HBA 7, HBD 3, PSA 112.79, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)CN)CC2C(=O)NO)cc1
InChIKey: MCUUTMPQGFSADF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 424.48, ALogP -0.86, HBA 7, HBD 3, PSA 142.27, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CCC2C(=O)NO)cc1
InChIKey: CLTINYAXRIROMY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.55, ALogP 1.86, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc21
InChIKey: NMYATMUOZVNKST-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 412.47, ALogP 2.71, HBA 7, HBD 2, PSA 113.65, QED 0.68
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccc(Br)cc1
InChIKey: YUTJPPDTCJMNID-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 525.38, ALogP 3.77, HBA 7, HBD 3, PSA 112.79, QED 0.37
Compound (SMILES): CC(C)(C)CCNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: HCMAUFOTZBBIGU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.53, ALogP 3.25, HBA 7, HBD 3, PSA 112.79, QED 0.57
Compound (SMILES): O=C(O)Cn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CC(c1ccccc1)CC2
InChIKey: JVCSHQZQQLERFB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory concentration for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.55, ALogP 4.94, HBA 4, HBD 2, PSA 88.4, QED 0.41
Compound (SMILES): O=P(O)(O)c1ccccc1
InChIKey: QLZHNIAADXEJJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity towards human membrane associated carbonic anhydrase IV
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 158.09, ALogP 0.49, HBA 1, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): O=P(O)(O)CP(=O)(O)O
InChIKey: MBKDYNNUVRNNRF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 176, ALogP -0.7, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(C)N3CCCC3)cc1)C2
InChIKey: NHEKQZLGKSZIOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 402.85 nM (pChEMBL 6.389999866485596)
Descriptors: MW 381.47, ALogP 4.05, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CCC1
InChIKey: KSEGDIRBEZZWAZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 424.48, ALogP 2.61, HBA 7, HBD 3, PSA 112.79, QED 0.59
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIKey: HNWWRJPHLDUXDN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.46, ALogP 2.71, HBA 7, HBD 2, PSA 113.65, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCSCC2C(=O)NO)cc1
InChIKey: UFYJMKIWYONTIU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.48, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(C)N3CCCCC3)cc1)C2
InChIKey: UUCAJFDACITQCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.5, ALogP 4.44, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CCC2C(=O)NO)cc1
InChIKey: JVVFIHLIADCISB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.54, ALogP 1.59, HBA 7, HBD 2, PSA 125.48, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCNCCC2C(=O)NO)cc1
InChIKey: FYYONZZUDPFMJO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.43, ALogP -0.05, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)CCCN(C)C)CC2C(=O)NO)cc1
InChIKey: OTDAXJIWZBAIMD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.59, ALogP 0.53, HBA 7, HBD 2, PSA 119.49, QED 0.3
Compound (SMILES): Cc1ccccc1CNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: JPWLYAOOCMKSOA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 460.52, ALogP 3.32, HBA 7, HBD 3, PSA 112.79, QED 0.43
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CC1
InChIKey: RCJFTOFXRXUNDJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.46, ALogP 2.22, HBA 7, HBD 3, PSA 112.79, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(C)N3CCOCC3)c1)C2
InChIKey: WBDGFMXZQCHZPG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 118.04 nM (pChEMBL 6.929999828338623)
Descriptors: MW 397.47, ALogP 3.28, HBA 6, HBD 0, PSA 57.23, QED 0.75
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccoc1
InChIKey: AUOGGXNUEADILG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 436.45, ALogP 2.6, HBA 8, HBD 3, PSA 125.93, QED 0.45
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CCCC1
InChIKey: HCNPFZWXJFUGSO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 438.51, ALogP 3, HBA 7, HBD 3, PSA 112.79, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(C)N3CCOCC3)cc1)C2
InChIKey: CQESHWHFRATISZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 397.47, ALogP 3.28, HBA 6, HBD 0, PSA 57.23, QED 0.75
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: RXYVRCSDLULANF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.52, ALogP -0.38, HBA 7, HBD 2, PSA 133.32, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)CCC)CC2C(=O)NO)cc1
InChIKey: LVVFBDASYOIWFN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.57, ALogP 0.4, HBA 7, HBD 2, PSA 133.32, QED 0.32
Compound (SMILES): Cc1cccc(CNn2c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c(O)c3ccccc32)c1
InChIKey: XYPINRYSRDRAER-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 460.52, ALogP 3.32, HBA 7, HBD 3, PSA 112.79, QED 0.43
Compound (SMILES): CC(C)(C)C1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)O)C1
InChIKey: HWLCJLIFLSJKKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory concentration for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.56, ALogP 4.82, HBA 4, HBD 2, PSA 88.4, QED 0.57
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCS(=O)(=O)CC2C(=O)NO)cc1
InChIKey: KEEWWGMUNANVLU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.48, ALogP -0.23, HBA 7, HBD 2, PSA 130.08, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C)CCC2C(=O)NO)cc1
InChIKey: UNINFAIJOLFFHN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 381.45, ALogP 0.29, HBA 6, HBD 2, PSA 99.18, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(CC)CCC2C(=O)NO)cc1
InChIKey: KJFHTZIVTSKATM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.48, ALogP 0.68, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): Cc1ccsc1CNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: CHQMIUYLJGJWEK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 466.54, ALogP 3.38, HBA 8, HBD 3, PSA 112.79, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(C)N3CCCC3)c1)C2
InChIKey: JJRNYZDOVACYLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 137.63 nM (pChEMBL 6.860000133514404)
Descriptors: MW 381.47, ALogP 4.05, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): N#Cc1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)nc1OCc1ccccc1
InChIKey: ALQIYEHKHMRAOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Maximal response (3000 nM) at human cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 396.88, ALogP 6.52, HBA 3, HBD 0, PSA 45.91, QED 0.39