lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)O)n1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: ORGXYKVKSGNXTR-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.47, ALogP 4.11, HBA 4, HBD 2, PSA 88.4, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: AXSOQIUFMOCIAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 544.7, ALogP 0.2, HBA 8, HBD 1, PSA 125.56, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCC1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: UIDZLCOJXTUNII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, 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 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 505.09 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): CCC(C)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: ONKRAVFZJYGKKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 522.71, ALogP 2.04, HBA 7, HBD 1, PSA 91.42, QED 0.5
Compound (SMILES): O=C(NCCCN1CCN2c3ccccc3CCC2C1)c1ccc(-c2ccccc2)cc1
InChIKey: BBOSHAAVWWFNEP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 2523 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.58, ALogP 4.61, HBA 3, HBD 1, PSA 35.58, QED 0.59
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 484.53, ALogP 0.52, HBA 6, HBD 3, PSA 128.28, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2c(n3CCC(=O)O)CCCC2)cc1
InChIKey: HAPWZCGYFISNAG-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.51, ALogP 3.8, HBA 5, HBD 2, PSA 97.63, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIKey: DCKRGHPLWLVBKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibitory constant for human cloned 5-HT4 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 572.75, ALogP 0.98, HBA 8, HBD 1, PSA 125.56, QED 0.42
Compound (SMILES): COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC1CC2
InChIKey: FLDRISVQKHOVEE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CCC(C(=O)O)n1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: FIPFUOSSUXVXFZ-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 430.5, ALogP 4.5, HBA 4, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): CC(C(c1ccc2cc(OCC(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: HKJCSUNJDASSCM-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
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 1b 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 1b Hepatitis C virus
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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 against 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): O=C(O)CCn1c2c(c3cc(NC(=O)c4ccccc4)ccc31)CCCC2
InChIKey: FIZJRVZJHIYCLM-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.43, ALogP 4.25, HBA 3, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(O)cc4)ccc31)CCCC2
InChIKey: SFEURIWVUDPPCI-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 414.48, ALogP 3.5, HBA 5, HBD 3, PSA 108.63, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN3CCOCC3)cc1)C2
InChIKey: DXPFFPDCRUGNRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 1b Hepatitis C virus
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 467.54, ALogP 1.59, HBA 7, HBD 2, PSA 125.48, QED 0.38
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NCc4ccccc4)ccc31)CCCC2
InChIKey: XAJPJDZTYODMMJ-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 348.45, ALogP 4.61, HBA 3, HBD 2, PSA 54.26, QED 0.68
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 activity for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.42, ALogP 3.15, HBA 4, HBD 2, PSA 88.4, QED 0.7
Compound (SMILES): O=C(O)CCCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: XCDCLPUXBBSEBA-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 430.5, ALogP 4.32, HBA 4, HBD 2, PSA 88.4, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN3CCN(C)CC3)cc1)C2
InChIKey: OBFMYCZUKGNJGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
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 1b Hepatitis C virus
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
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 1b Hepatitis C virus
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.43, ALogP -0.05, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): CCC(CC)Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc21
InChIKey: PFOMQHSEHJNPOK-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 1b Hepatitis C virus
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.5, ALogP 3.1, HBA 7, HBD 2, PSA 113.65, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(C(C)(C)C)cc12
InChIKey: OVXXSPQKZMLOPN-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.97, ALogP 6.6, HBA 2, HBD 1, PSA 42.23, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CCC2C(=O)NO)cc1
InChIKey: CCGWFLCBYDXLBZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
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), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
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 1b Hepatitis C virus
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
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 1b Hepatitis C virus
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
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 1b Hepatitis C virus
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.5, ALogP 3, HBA 7, HBD 3, PSA 112.79, QED 0.58
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4cccc(F)c4)ccc31)CCCC2
InChIKey: IXYCZLLSOQSVFH-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.47, ALogP 3.93, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): Nc1ccc2c(c1)c1c(n2CCC(=O)O)CCCC1
InChIKey: OSDDSAKQOHZOQB-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.32, ALogP 2.58, HBA 3, HBD 2, PSA 68.25, QED 0.83
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSCCC2C(=O)NO)cc1
InChIKey: KRUUUOUZTDKUCF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 384.48, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc5ccccc5c4)ccc31)CCCC2
InChIKey: ADRSGYIJQVGDKH-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 448.54, ALogP 4.95, HBA 4, HBD 2, PSA 88.4, QED 0.44
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 1b Hepatitis C virus
Measurement: IC50 = 101 nM (pChEMBL 7)
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.54, ALogP 1.5, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CCC(CC)n1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc21
InChIKey: QBZRUUWSRSTTDA-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 1b Hepatitis C virus
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 412.47, ALogP 3.02, HBA 7, HBD 2, PSA 113.65, QED 0.68
Compound (SMILES): O=S(=O)(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: DLRKVBUJBAROPQ-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.53, ALogP 3.35, HBA 5, HBD 2, PSA 105.47, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(C)N3CCN(C)CC3)c1)C2
InChIKey: WIQVBHOBPDSBBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 410.51, ALogP 3.2, HBA 6, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): O=C(O)CCCCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: ALQISIGUVXFHCF-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 444.53, ALogP 4.71, HBA 4, HBD 2, PSA 88.4, QED 0.49
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 1b Hepatitis C virus
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 1b Hepatitis C virus
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
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 1b Hepatitis C virus
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
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-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of 2(S)-(4-125I-benzenesulphonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding to alphaV-beta3 integrin
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 413.52, ALogP 3.57, HBA 6, HBD 3, PSA 104.57, QED 0.52
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)c(Cl)c4)ccc31)CCCC2
InChIKey: DTBFUHFQRPXJJN-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.92, ALogP 4.59, HBA 4, HBD 2, PSA 88.4, QED 0.57
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC)CCC2C(=O)NO)cc1
InChIKey: ROWNCZWVCCMTQI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
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), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 2117 nM (pChEMBL 5.670000076293945)
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 1b Hepatitis C virus
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 525.38, ALogP 3.77, HBA 7, HBD 3, PSA 112.79, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-n2c3c(c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc42)CCCC3)cc1
InChIKey: MRUNBRCWAOLNQN-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 464.52, ALogP 5.15, HBA 4, HBD 2, PSA 88.4, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: YNTZVOSILJPSFZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 507.59, ALogP 1.05, HBA 7, HBD 2, PSA 133.32, QED 0.33
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccccc4F)ccc31)CCCC2
InChIKey: QGIZSSNYAXTBSZ-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.47, ALogP 3.93, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccccc4)ccc31)CCCC2
InChIKey: OEZREENQAASLMJ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.48, ALogP 3.8, HBA 4, HBD 2, PSA 88.4, QED 0.66
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1C1CCCCC1
InChIKey: WZGJROGTWFGMQJ-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 1b Hepatitis C virus
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.48, ALogP 3.17, HBA 7, HBD 2, PSA 113.65, QED 0.65
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 1b Hepatitis C virus
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
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 1b Hepatitis C virus
Measurement: IC50 = 1000 nM (pChEMBL 6)
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), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
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-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of 2(S)-(4-125I-benzenesulphonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding to alphaV-beta3 integrin
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 413.52, ALogP 3.57, HBA 6, HBD 3, PSA 104.57, QED 0.52
Compound (SMILES): O=P(O)(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: LSMLJBMSLNKFNQ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.44, ALogP 3.64, HBA 4, HBD 3, PSA 108.63, QED 0.5
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 activity for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 1b Hepatitis C virus
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 4584 nM (pChEMBL 5.340000152587891)
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 1b Hepatitis C virus
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 525.38, ALogP 3.77, HBA 7, HBD 3, PSA 112.79, QED 0.37
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4F)ccc31)CCCC2
InChIKey: SCTCMLVFKLHJCJ-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 434.46, ALogP 4.07, HBA 4, HBD 2, PSA 88.4, QED 0.61
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 activity for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 439.49, ALogP -0.17, HBA 7, HBD 2, PSA 125.48, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2c(n3CCC(=O)O)CCCC2)cc1
InChIKey: DXPQGNVINUSJFY-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 412.51, ALogP 4.1, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1CCc1ccccc1
InChIKey: BXDPBZSKTIKSQJ-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 1b Hepatitis C virus
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 446.49, ALogP 2.91, HBA 7, HBD 2, PSA 113.65, QED 0.5
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 1b Hepatitis C virus
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
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 1b Hepatitis C virus
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 457.55, ALogP 1.86, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): O=C(O)/C=C\n1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: SSPUPFQFVKYPLZ-QXMHVHEDSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 414.46, ALogP 4.02, HBA 4, HBD 2, PSA 88.4, QED 0.62
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 [3H]PGD-2 binding to human chemoattractant receptor-homologous molecule expressed on Th2 cells (CRTH2)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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 1b Hepatitis C virus
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 3031 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.48, ALogP -0.86, HBA 7, HBD 3, PSA 142.27, QED 0.31
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)ccc31)CCCC2
InChIKey: MTCGMIAUIWBKOZ-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 434.46, ALogP 4.07, HBA 4, HBD 2, PSA 88.4, QED 0.61
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CCC2C(=O)NO)cc1
InChIKey: CLTINYAXRIROMY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457.55, ALogP 1.86, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)c2c(n3CCC(=O)O)CCCC2)c1
InChIKey: GDBPTTIBGDOKEH-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.51, ALogP 4.1, HBA 4, HBD 2, PSA 88.4, QED 0.64
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: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 1b Hepatitis C virus
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
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 1b Hepatitis C virus
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 440.53, ALogP 3.25, HBA 7, HBD 3, PSA 112.79, QED 0.57
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2CCC(=O)O)CCCC1
InChIKey: RQYJXDZTETVBIG-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.47, ALogP 3.15, HBA 4, HBD 2, PSA 88.4, QED 0.79
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 activity for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.55, ALogP 4.94, HBA 4, HBD 2, PSA 88.4, QED 0.41
Compound (SMILES): CC(CC(=O)O)n1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: RBVOWPSSRZWGBX-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.5, ALogP 4.5, HBA 4, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): O=P(O)(O)c1ccccc1
InChIKey: QLZHNIAADXEJJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cytosolic carbonic anhydrase II
Measurement: Ki = 99 nM (pChEMBL 7)
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: Type IV secretion-like conjugative transfer relaxase protein TraI (SINGLE PROTEIN), Escherichia coli (strain SMS-3-5 / SECEC)
UniProt: B1LRJ1
Assay: Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as oriT ssDNA cleavage by competitive inhibition assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 1b Hepatitis C virus
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 424.48, ALogP 2.61, HBA 7, HBD 3, PSA 112.79, QED 0.59
Compound (SMILES): COC1[C@H](SC2OC(C(=O)O)C(O)C(O)C2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C
InChIKey: PHOBJZKIEGCBRB-AOZVKTEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to recombinant human Opioid receptor mu 1
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 493.58, ALogP 0.09, HBA 9, HBD 5, PSA 139.92, QED 0.37
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: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
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), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 106.26 nM (pChEMBL 6.96999979019165)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.59, ALogP 0.53, HBA 7, HBD 2, PSA 119.49, QED 0.3
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1OCc1ccccc1
InChIKey: MWWHLTGXZQYUHJ-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 1b Hepatitis C virus
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 448.46, ALogP 2.29, HBA 8, HBD 2, PSA 122.88, QED 0.49
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 1b Hepatitis C virus
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
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 1b Hepatitis C virus
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
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), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.47, ALogP 3.28, HBA 6, HBD 0, PSA 57.23, QED 0.75
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)c1c(n2CCC(=O)O)CCCC1
InChIKey: SFUNRDCJOVLIPG-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.51, ALogP 4.1, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4cccs4)ccc31)CCCC2
InChIKey: XTCAHMNARSRNTR-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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.51, ALogP 3.86, HBA 5, HBD 2, PSA 88.4, QED 0.65
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 1b Hepatitis C virus
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
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 1b Hepatitis C virus
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.51, ALogP 3, HBA 7, HBD 3, PSA 112.79, QED 0.58
Compound (SMILES): COC1[C@H](SC2OC(CO)C(O)C(O)C2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C
InChIKey: VCCLIOYKWALJRE-BFRGYRMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to recombinant human Opioid receptor mu 1
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 479.6, ALogP -0.01, HBA 9, HBD 5, PSA 122.85, QED 0.38
Compound (SMILES): CC(Sn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc21)c1ccccc1
InChIKey: YPQGLDHGIMQEGT-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 1b Hepatitis C virus
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 478.56, ALogP 3.92, HBA 8, HBD 2, PSA 113.65, QED 0.46