lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCc3noc(O)n3)c2C2(CCCCC2)N1
InChIKey: FTTARRILKZGDNU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 364.79, ALogP 3.3, HBA 6, HBD 3, PSA 109.51, QED 0.77
Compound (SMILES): CN(CCO)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: WRFFIJFWYSNDEE-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 590.17, ALogP 2.85, HBA 6, HBD 3, PSA 88.15, QED 0.34
Compound (SMILES): COCCN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: UGBBDLMUDPROHP-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 604.2, ALogP 3.51, HBA 6, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): COc1ccc(Oc2c(C)[nH]c3cccc(S(C)(=O)=O)c23)cc1
InChIKey: NHYDZAXXUQBSOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.39, ALogP 3.68, HBA 4, HBD 1, PSA 68.39, QED 0.79
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CC[C@H]2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibitory concentration against dipeptidyl peptidase IV of porcine kidney
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 297.32, ALogP 0.07, HBA 7, HBD 2, PSA 117.2, QED 0.72
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin)
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): NCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: FOZAKJPJCVQJGR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 309.8, ALogP 2.97, HBA 3, HBD 3, PSA 76.38, QED 0.8
Compound (SMILES): CNCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: UQZKFTSBRMZGHX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 323.82, ALogP 3.23, HBA 3, HBD 3, PSA 62.39, QED 0.75
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(O)c1
InChIKey: USLFVLJACFGLRO-ICFOKQHNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 317.8, ALogP 3.74, HBA 5, HBD 1, PSA 50.41, QED 0.78
Compound (SMILES): CC(NCCc1cccs1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YCTBURIPZZAXBL-XZCSRPJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 656.3, ALogP 5.39, HBA 6, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): CC(N[C@H]1CCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YUWKIIAXKBDHDF-ULPYORLWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 615.22, ALogP 3.44, HBA 6, HBD 4, PSA 88.74, QED 0.3
Compound (SMILES): CC(NC1CCC(N)CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: RRSAQPDQQFYIRY-YXKAALAFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 643.28, ALogP 4.35, HBA 6, HBD 4, PSA 102.73, QED 0.28
Compound (SMILES): CC(N[C@H]1CCCCC1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YMSRZVAVBGVOIM-DOIGXTMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 643.28, ALogP 4.35, HBA 6, HBD 4, PSA 102.73, QED 0.28
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: XWNLDJDYIDRBJI-UYAOXDASSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.47, ALogP 1.37, HBA 7, HBD 3, PSA 122.16, QED 0.48
Compound (SMILES): CO[C@]1(C(=O)NO)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: UWLVDBFIOGAENY-UYAOXDASSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.92, ALogP 2.37, HBA 7, HBD 2, PSA 111.16, QED 0.49
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C#N)c1
InChIKey: FPBYAAMXDNYNQB-MNDPQUGUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 36330 nM (pChEMBL 4.440000057220459)
Descriptors: MW 326.81, ALogP 3.91, HBA 5, HBD 0, PSA 53.97, QED 0.72
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(N)=O)c1
InChIKey: HTILHUQOOLQNAG-MNDPQUGUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.83, ALogP 3.13, HBA 5, HBD 1, PSA 73.27, QED 0.79
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: RQCXYESMODRPPY-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 441.89, ALogP 1.72, HBA 7, HBD 3, PSA 122.16, QED 0.46
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Oc1ccc(F)cc1F
InChIKey: RKNSLLSUFWWYCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.35, ALogP 3.95, HBA 3, HBD 1, PSA 59.16, QED 0.79
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Oc1ccc(Cl)cc1
InChIKey: RIRLWPVSGQEVRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.81, ALogP 4.33, HBA 3, HBD 1, PSA 59.16, QED 0.77
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCCCS(=O)(=O)O)c2C2(CCCCC2)N1
InChIKey: MZDYWLVQWRQFMV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.87, ALogP 3.29, HBA 4, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): COc1ccc(C(=O)c2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIKey: MYFWDGLYSFUJJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.4, ALogP 3.12, HBA 4, HBD 1, PSA 76.23, QED 0.74
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1
InChIKey: UHGDAIAKKIZOFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 335.43, ALogP 4.17, HBA 3, HBD 1, PSA 49.93, QED 0.78
Compound (SMILES): O=C(O)CCNCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: QHORZWWWRAJLGS-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 604.15, ALogP 2.99, HBA 6, HBD 4, PSA 114.01, QED 0.25
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCC2CCNCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: ZSOSLHPASNRCAN-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 629.25, ALogP 3.52, HBA 6, HBD 4, PSA 88.74, QED 0.27
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCCN3CCOCC3)c2C2(CCCCC2)N1
InChIKey: NDIGGVVRAHQVPZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 379.89, ALogP 3.35, HBA 4, HBD 2, PSA 62.83, QED 0.84
Compound (SMILES): NCCOCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: PHMHLMDLVDNVJG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 353.85, ALogP 2.99, HBA 4, HBD 3, PSA 85.61, QED 0.69
Compound (SMILES): N#CC1CC=NN1C(=O)CNC1CCCCC1
InChIKey: UKNOPRISSXWHAU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 234.3, ALogP 1.02, HBA 4, HBD 1, PSA 68.49, QED 0.79
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CC[C@@H]2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibitory concentration against dipeptidyl peptidase IV of porcine kidney
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 297.32, ALogP 0.07, HBA 7, HBD 2, PSA 117.2, QED 0.72
Compound (SMILES): CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: NAURXZFHWXEHHU-WNSJHVJWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.49, ALogP 1.75, HBA 7, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(-c2nn[nH]n2)c1
InChIKey: SKVDDXFAECGHTI-VLGSPTGOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 369.84, ALogP 3.21, HBA 7, HBD 1, PSA 84.64, QED 0.6
Compound (SMILES): C[C@H]1CN(Cc2ccccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)[C@@H](C)CN1
InChIKey: HXNYGNARSWEPBQ-PKEWHSBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 629.25, ALogP 3.61, HBA 6, HBD 3, PSA 79.95, QED 0.35
Compound (SMILES): CC(NC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NHYYWMLPJGZTLX-BACCKDGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 586.18, ALogP 4.24, HBA 5, HBD 3, PSA 76.71, QED 0.35
Compound (SMILES): CC(NC1CCCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: JNWGDHXQXYFGAM-RFIRWQGWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 614.23, ALogP 5.02, HBA 5, HBD 3, PSA 76.71, QED 0.32
Compound (SMILES): CC(NCc1ccco1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: UQMVIJQKWVLCJN-RFIRWQGWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 626.2, ALogP 4.87, HBA 6, HBD 3, PSA 89.85, QED 0.23
Compound (SMILES): CC(NCCc1ccccc1F)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: ACJLOAVPAVWLDZ-MIDVGDEHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 668.26, ALogP 5.46, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): CNCC(O)COc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: NDMANJISKBTRSL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 353.85, ALogP 2.59, HBA 4, HBD 4, PSA 82.62, QED 0.66
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: ZIMPTCJSUZVWEK-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 391.45, ALogP 1.46, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(CC(=O)O)c1
InChIKey: XQYSTENIACNVMM-ZPHPHTNESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 359.84, ALogP 3.66, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(C(=O)O)cc1
InChIKey: CDWRTACTPFUHEY-VLGSPTGOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 30680 nM (pChEMBL 4.510000228881836)
Descriptors: MW 345.81, ALogP 3.73, HBA 5, HBD 1, PSA 67.48, QED 0.79
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1
InChIKey: JIAWWQZPHLPQPH-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 391.45, ALogP 1.46, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: OTYJRWAMIOUIHN-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 441.89, ALogP 1.72, HBA 7, HBD 3, PSA 122.16, QED 0.46
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: OUHOPXMPDCBZLB-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 441.89, ALogP 1.72, HBA 7, HBD 3, PSA 122.16, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: NLNQRXBCJMAZFC-GPJHCHHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory concentration against Kappa opioid receptor of guinea pig ileum
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 661.76, ALogP -0.52, HBA 11, HBD 7, PSA 248.88, QED 0.11
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Oc1ccc(F)cc1
InChIKey: VHSYYXRBWBHMNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.36, ALogP 3.81, HBA 3, HBD 1, PSA 59.16, QED 0.8
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Oc1ccc(Cl)cc1Cl
InChIKey: ZRFRMAUYISSNTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 370.26, ALogP 4.98, HBA 3, HBD 1, PSA 59.16, QED 0.71
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(F)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ACLAJGXZPMTKKQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.01, ALogP 6.27, HBA 6, HBD 0, PSA 72.84, QED 0.23
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cc(Cl)ccc2Cl)cc1
InChIKey: LPGGJWIOKRQQAT-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): COC(=O)c1cccc(-c2nn(C)/c(=N/C3CCCCC3)s2)c1
InChIKey: GNNDTQIHBNTADU-ZCXUNETKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 331.44, ALogP 3.17, HBA 6, HBD 0, PSA 56.48, QED 0.81
Compound (SMILES): CO[C@@H]1C[C@@H](/C(S)=N/CCc2ccccn2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: IKZPWUUGRFFROI-BVAGGSTKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 612.22, ALogP 5.65, HBA 6, HBD 2, PSA 87.13, QED 0.2
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)N2CCC(N3CCCC3)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: RIBXWDTWYCHBRT-NAKRPHOHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 628.24, ALogP 4.77, HBA 6, HBD 1, PSA 85.43, QED 0.5
Compound (SMILES): CO[C@@H]1C[C@@H](C(=S)N2CCC(N3CCCC3)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: YMDLBPBPLQWWAA-NAKRPHOHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 644.31, ALogP 5.57, HBA 6, HBD 1, PSA 68.36, QED 0.42
Compound (SMILES): Cc1ccc(C)c(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: NXFDHNJDXVCAMS-TZIWHRDSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.5, ALogP 1.68, HBA 7, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(=O)O)c1O
InChIKey: DJXDQVVNDSVVRH-VLGSPTGOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.81, ALogP 3.44, HBA 6, HBD 2, PSA 87.71, QED 0.75
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(F)c(C(=O)O)c1
InChIKey: RTVAXMAAIDVFHH-MNDPQUGUSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant PDE7A1 (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate preincubated for 15 mins followed by compound addition and measured after 1 hr by liquid scintillation method
Measurement: IC50 = 3966 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.8, ALogP 3.87, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): COc1ccc(Cc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIKey: YCMQQDZQXUJCTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 329.42, ALogP 3.48, HBA 3, HBD 1, PSA 59.16, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(C(N)=O)[nH]c2c1
InChIKey: TXPRFIRYMHWJRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.42, ALogP 2.96, HBA 4, HBD 2, PSA 93.02, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(C#N)[nH]c2c1
InChIKey: OHVHHRUUBCGBLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.41, ALogP 3.73, HBA 4, HBD 1, PSA 73.72, QED 0.78
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccccc1Cl
InChIKey: JGGHRZWTRXUNBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 333.84, ALogP 4.12, HBA 2, HBD 1, PSA 49.93, QED 0.78
Compound (SMILES): O=C(CNC1c2ccccc2-c2[nH]c3ccccc3c21)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: QOMCBCJZINTBMR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory concentration against rat serum Butyrylcholinesterase
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 478.64, ALogP 5.25, HBA 3, HBD 3, PSA 60.16, QED 0.32
Compound (SMILES): O=C(CNc1c2c(nc3ccccc13)CCCC2)NCC1CCN(c2ccccc2)CC1
InChIKey: FUOTYLVDNJWUSK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory concentration against rat serum Butyrylcholinesterase
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 428.58, ALogP 4.56, HBA 4, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1
InChIKey: MVEQWLJJQYFYPG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 469.93, ALogP 4.49, HBA 7, HBD 0, PSA 96.63, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CN2CCC1C2
InChIKey: YPZTUKIIGNIUGR-ICFOKQHNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.85, ALogP 2.41, HBA 5, HBD 0, PSA 33.42, QED 0.85
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CCCCC1
InChIKey: LMFDCYZISKJTLP-ICFOKQHNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 307.85, ALogP 4.04, HBA 4, HBD 0, PSA 30.18, QED 0.82
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1F
InChIKey: ULIXZLFVBJBBTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 353.42, ALogP 4.31, HBA 3, HBD 1, PSA 49.93, QED 0.76
Compound (SMILES): COc1ccc(Sc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIKey: VKZOHVGEVVBJLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.46, ALogP 4.04, HBA 4, HBD 1, PSA 59.16, QED 0.77
Compound (SMILES): CCC(C)[C@@H](N)C(=O)N1N=CCC1C#N
InChIKey: WQIOWTVCAGKCLE-AMDVSUOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibitory concentration against dipeptidyl peptidase IV of porcine kidney
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 208.26, ALogP 0.47, HBA 4, HBD 1, PSA 82.48, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1-c1nn(C)/c(=N/C2CCCCC2)s1
InChIKey: TVVYBBRIJQLROV-ZCXUNETKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.44, ALogP 3.17, HBA 6, HBD 0, PSA 56.48, QED 0.81
Compound (SMILES): Cn1nc(-c2ccccc2Cl)s/c1=N\C1CCCCC1
InChIKey: SKSNCAHJEOGQOC-ICFOKQHNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.85, ALogP 4.04, HBA 4, HBD 0, PSA 30.18, QED 0.82
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c(C)c1
InChIKey: YPTZORUBNMNKDA-TZIWHRDSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 435.5, ALogP 1.68, HBA 7, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): CN(C)CC(O)COc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: JMXUDDPDPZDQBK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 367.88, ALogP 2.94, HBA 4, HBD 3, PSA 73.83, QED 0.75
Compound (SMILES): O=C(O)CNCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: CJAKHQQOVPIKRV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 367.83, ALogP 2.69, HBA 4, HBD 4, PSA 99.69, QED 0.58
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WJULIBHPWZXMJA-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)NCCc2ccccn2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: XDUDPLJFZCFHHJ-BVAGGSTKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 596.15, ALogP 4.44, HBA 6, HBD 2, PSA 103.87, QED 0.4
Compound (SMILES): COC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1
InChIKey: OCESVORQGXEAED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.43, ALogP 3.65, HBA 5, HBD 1, PSA 76.23, QED 0.7
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(Cl)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ZNCWTFCMFYQTSV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 555.47, ALogP 6.78, HBA 6, HBD 0, PSA 72.84, QED 0.21
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1F
InChIKey: HEQWADUEXFRBSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 335.38, ALogP 3.75, HBA 2, HBD 1, PSA 49.93, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1c(O)cccc1C(=O)O
InChIKey: ZNYCEFWVYJWNGQ-VLGSPTGOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 58250 nM (pChEMBL 4.239999771118164)
Descriptors: MW 361.81, ALogP 3.44, HBA 6, HBD 2, PSA 87.71, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)O)c1/N=c1\sc(-c2ccc(Cl)cc2)nn1C
InChIKey: JSGVQCIPGFMKPW-ZPHPHTNESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 359.84, ALogP 4.04, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(Cl)cc1
InChIKey: ITXKLTRVWHOZFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 333.84, ALogP 4.12, HBA 2, HBD 1, PSA 49.93, QED 0.78
Compound (SMILES): O=C(CNC1CCc2ccccc21)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: WSTKGMMNAPDCJA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory concentration against rat serum Butyrylcholinesterase
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.56, ALogP 3.68, HBA 3, HBD 2, PSA 44.37, QED 0.72
Compound (SMILES): O=C(CNc1c2c(nc3ccccc13)CCCC2)NCCC1CCN(c2ccccc2)CC1
InChIKey: RSRHPDZRSHKIGL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory concentration against rat serum Butyrylcholinesterase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 442.61, ALogP 4.95, HBA 4, HBD 2, PSA 57.26, QED 0.54
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIKey: BOJKULTULYSRAS-OTESTREVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 1.96, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(O)c(C(=O)O)c1
InChIKey: RZUPSYPYOYBGEM-VLGSPTGOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.81, ALogP 3.44, HBA 6, HBD 2, PSA 87.71, QED 0.75
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2c(Cl)cccc2Cl)cc1
InChIKey: JITKRVBMGWVILD-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): Cn1nc(-c2cccc(S(N)(=O)=O)c2)s/c1=N\C1CCCCC1
InChIKey: LUZWOXPDDXACLY-ICFOKQHNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 15050 nM (pChEMBL 4.820000171661377)
Descriptors: MW 352.49, ALogP 2.03, HBA 6, HBD 1, PSA 90.34, QED 0.92
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)N2CCCN(C)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: QPZRQOXEDOMSOS-RDGATRHJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 588.17, ALogP 3.85, HBA 6, HBD 1, PSA 85.43, QED 0.57
Compound (SMILES): Cn1nc(-c2ccccc2O)s/c1=N\C1CCCCC1
InChIKey: WBMNVLQRJXIFQG-NXVVXOECSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 289.4, ALogP 3.09, HBA 5, HBD 1, PSA 50.41, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as cAMP release incubated for 20 min by HTRF analysis
Measurement: EC50 = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 3297.68
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2Cl)cc1
InChIKey: SPZLSWDAZSYJAK-VQIMIIECSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: MSLKFGAGSNPVBJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory concentration against rat serum Butyrylcholinesterase
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 439.56, ALogP 2.85, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: LSMKGTFHOISOFC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 298.36, ALogP 3.5, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: FSSDAFCFDRVHKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1cccc(Cl)c1
InChIKey: HDPYKJMZSJWSDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Fc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: QGCLLGADZQJZJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
InChIKey: UQPRWQKVHVBIQE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: IMNMXRIDDYENFD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): COc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: QCMWMXIGXXDEEI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 298.36, ALogP 3.5, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Nc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: IIBSYWXBNDOZCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 283.35, ALogP 3.08, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): Nc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: CGYVRHMWFDMEPW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 283.35, ALogP 3.08, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCc4c(F)cc(C(=O)O)cc4F)N(C(=O)C(NC(=O)OCC(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIKey: LTOLYTAOZVUFID-UQBBRWLGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 881.92, ALogP 6.53, HBA 9, HBD 4, PSA 185.49, QED 0.09
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCc4c(F)cc(C(=O)O)cc4F)N(C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIKey: GHODPLAVFAKUTP-OEJRDIOTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 932.01, ALogP 6.42, HBA 12, HBD 5, PSA 210.41, QED 0.06
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(/C=C/C(=O)O)c1F)C(C)C
InChIKey: NUTHSVHYGJKNQX-XIDANFAKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 702.77, ALogP 4.51, HBA 6, HBD 4, PSA 154.14, QED 0.19
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(OC(C(=O)O)c2ccccc2)c1)C(C)C
InChIKey: GSVABYIDKWHKNL-XFHHEYOWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 764.87, ALogP 5.48, HBA 7, HBD 4, PSA 163.37, QED 0.13
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(NC(C(=O)O)c2ccccc2)c1)C(C)C
InChIKey: SPUIUCLSOFCTHA-XFHHEYOWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 769.93, ALogP 5.93, HBA 7, HBD 5, PSA 166.17, QED 0.12
Compound (SMILES): CCC(Nc1cccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](C3CCCCC3)CN2C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)c1)C(=O)O
InChIKey: KPIPTNOTMDCQDS-DMLDNTGCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 721.89, ALogP 4.96, HBA 7, HBD 5, PSA 166.17, QED 0.14
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)ccc(OCC(=O)O)c1F)C(C)C
InChIKey: PLUSLPDTPSRLBI-SFBXWBMZSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 730.8, ALogP 4.43, HBA 7, HBD 4, PSA 163.37, QED 0.17
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F)C(C)C
InChIKey: PNZPPAFNQZUOHS-FIXSFTCYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 634.67, ALogP 3.4, HBA 6, HBD 5, PSA 162.93, QED 0.16
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)NS(C)(=O)=O)cc1F)C(C)C
InChIKey: DBUUNQACFOZVQH-RXPANILKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 777.88, ALogP 3.66, HBA 8, HBD 4, PSA 180.08, QED 0.18
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(-c2nn[nH]n2)cc1F)C(C)C
InChIKey: DCTIRYQEVHXMIQ-NLALRGLNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 724.8, ALogP 4.15, HBA 8, HBD 4, PSA 171.3, QED 0.2
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(/C=C/C(=O)O)c1)C(C)C
InChIKey: UTNHIIDYCHSNAE-QMIYQXLJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 684.78, ALogP 4.37, HBA 6, HBD 4, PSA 154.14, QED 0.19
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cc(/C=C/C(=O)O)ccc1F)C(C)C
InChIKey: QJTNUOZZFUWWTE-YDYSNWMXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 702.77, ALogP 4.51, HBA 6, HBD 4, PSA 154.14, QED 0.19