lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIKey: UEHSTGDQZXUEEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAOB
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.38, ALogP 2.06, HBA 6, HBD 2, PSA 118.62, QED 0.39
Compound (SMILES): COc1ccc(N2CCC(c3ccc(F)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: BOZMBSXPGWBGBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.51, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): Cc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WAISWJFIOBYKSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.41, ALogP 5.69, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CCCC[C@@]12CCC(=O)C(CC)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: DUTQYXPXGOBWIZ-FQEVSTJZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 326.42, ALogP 4.96, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: UHZDMCREDJRFHQ-SFHVURJKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.36, ALogP 5.11, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(Nc2c(O)c(=O)/c2=N\c2ccccc2)c1O
InChIKey: NWAQVJXIBAZIIG-XHPQRKPJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 413.43, ALogP 3.24, HBA 6, HBD 4, PSA 111.02, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O
InChIKey: IDRHXERJIOHEIJ-SIBCGJTDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of chemotaxis of CHO cells expressing human CXCR2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.36, ALogP 1.85, HBA 6, HBD 3, PSA 105.72, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/Cc2ccco2)c1O
InChIKey: DWERIYFZURYVBQ-AXPXABNXSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 355.35, ALogP 1.31, HBA 7, HBD 3, PSA 118.86, QED 0.65
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/CCc2ccccc2)c1O
InChIKey: WIKGNFQSVSEYJK-IDUDEYGOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 379.42, ALogP 1.76, HBA 6, HBD 3, PSA 105.72, QED 0.63
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)nc21
InChIKey: KJSPMONKFSRIFL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 405.5, ALogP 4.54, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): O=C(O)c1cc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2s1
InChIKey: VLNRFOBEOKWKKS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.43, ALogP 5.64, HBA 2, HBD 2, PSA 53.09, QED 0.65
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccc(F)cc2)nc1
InChIKey: WHRSRCHNMZUYDV-XYOKQWHBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.41, ALogP 4.07, HBA 4, HBD 3, PSA 80.04, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccc(OC(F)(F)F)cc2)nc1
InChIKey: DUADVYLZXJEIGZ-XYOKQWHBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.41, ALogP 4.83, HBA 5, HBD 3, PSA 89.27, QED 0.37
Compound (SMILES): COc1ccc(N2CC=C(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: GNYOCTRDIDPLTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.49, ALogP 4.13, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2CC=C(c3cccc(C(F)(F)F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: JNVKKGBLLXCMIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.5, ALogP 5.01, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(C)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: JGNSVZMFJXGDJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 406.53, ALogP 4.3, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Br)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: HYDQDKYUFHPZTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.4, ALogP 4.75, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCc3ccccc3)cc2)n1
InChIKey: GWDQDTYXFJAZKY-SANMLTNESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 528.61, ALogP 4.85, HBA 8, HBD 2, PSA 129.57, QED 0.18
Compound (SMILES): O=C(NCCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIKey: CGFYQXPNMWDLDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAOB
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 432.43, ALogP 2.84, HBA 6, HBD 2, PSA 118.62, QED 0.34
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCNC(=O)c3cc4ccc(OC)cc4oc3=O)c(=O)oc2c1
InChIKey: WTKLINDFPHNGIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAOB
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 492.48, ALogP 2.86, HBA 8, HBD 2, PSA 137.08, QED 0.27
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(F)cc3)cc2)n1
InChIKey: IJSFLTKQJAUFSB-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 560.63, ALogP 5.03, HBA 8, HBD 2, PSA 129.57, QED 0.15
Compound (SMILES): CC[C@@]12CCC(=O)C(Cl)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: PAWKAQIJLUOCNH-MRXNPFEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 300.74, ALogP 3.47, HBA 3, HBD 1, PSA 62.82, QED 0.88
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: JUJZUIOYNCJJLQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 345.2, ALogP 3.62, HBA 3, HBD 1, PSA 62.82, QED 0.86
Compound (SMILES): CN(C)C(=O)c1cc(Cl)cc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O
InChIKey: UXCFWNGZUMBIRZ-HHQODBOJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.81, ALogP 2.5, HBA 6, HBD 3, PSA 105.72, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2/c(N(C)c3ccccc3)c(O)c2=O)c1O
InChIKey: BCLKZHBLNNJFPE-QNGOZBTKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.39, ALogP 2.04, HBA 6, HBD 2, PSA 93.44, QED 0.74
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2cc(C(=O)O)sc21
InChIKey: OFQMOHBSPCNHAT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.54, ALogP 5.2, HBA 4, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): O=C(O)c1cc2[nH]c(-c3ccccc3)c(C3CCCCC3)c2s1
InChIKey: KWJJDJJGUBFGKF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 325.43, ALogP 5.64, HBA 2, HBD 2, PSA 53.09, QED 0.65
Compound (SMILES): COc1ccc(CNc2ccc(/C=C/C(=O)Nc3ccccc3N)cn2)cc1
InChIKey: INVPCFWYDPIISD-UKTHLTGXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.44, ALogP 3.94, HBA 5, HBD 3, PSA 89.27, QED 0.43
Compound (SMILES): COc1cc(CNc2ccc(/C=C/C(=O)Nc3ccccc3N)cn2)cc(OC)c1OC
InChIKey: CUYARGQDZDCBCV-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.5, ALogP 3.95, HBA 7, HBD 3, PSA 107.73, QED 0.35
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(F)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: UEYHBSRIZRVAPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 4.13, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(C(F)(F)F)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: IXRKOSBWZWRRSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 460.5, ALogP 5.01, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): COc1ccc(N2CC=C(c3cccc(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: RODPJHJYOSGHIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.97, ALogP 4.89, HBA 4, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
InChIKey: VYXQZBSQSKQRJB-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.64, ALogP 4.89, HBA 8, HBD 2, PSA 129.57, QED 0.16
Compound (SMILES): O=C(NCCCCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIKey: QFZMRUJJVOEYDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAOB
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 460.49, ALogP 3.62, HBA 6, HBD 2, PSA 118.62, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIKey: WIGUZCABIKOWPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAOB
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.42, ALogP 4.4, HBA 6, HBD 2, PSA 118.62, QED 0.39
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)cc3)cc2)n1
InChIKey: MUMKNKHFNSSKED-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 577.08, ALogP 5.54, HBA 8, HBD 2, PSA 129.57, QED 0.14
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: QFWCWQVDLDGJME-MRXNPFEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 334.3, ALogP 3.83, HBA 3, HBD 1, PSA 62.82, QED 0.86
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: BZQBJHJYQYGIHL-GOSISDBHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 362.35, ALogP 4.61, HBA 3, HBD 1, PSA 62.82, QED 0.87
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/C2CCCCC2)c1O
InChIKey: VRKCMVBIHFDGFU-SIBCGJTDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.41, ALogP 1.85, HBA 6, HBD 3, PSA 105.72, QED 0.78
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/C2CCCC2)c1O
InChIKey: ODDYNFJMZKNMIO-AXPXABNXSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of chemotaxis of CHO cells expressing human CXCR2
Measurement: IC50 = 144.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 343.38, ALogP 1.46, HBA 6, HBD 3, PSA 105.72, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(/C=C/C(=O)O)cn2C2CCCCC2)cc1
InChIKey: QJVFARUNWXSAHW-FMIVXFBMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 326.4, ALogP 4.16, HBA 4, HBD 1, PSA 64.35, QED 0.84
Compound (SMILES): O=C(O)c1cc2c(nc(-c3ccccc3)n2C2CCCCC2)s1
InChIKey: AMZYXSDXTBKFSI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 326.42, ALogP 4.97, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIKey: MLNJWPGFXYKPAF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition of HCV genotype 1b BK NS5B expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.54, ALogP 5.2, HBA 4, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccccc2)nc1
InChIKey: OAAMYQXWVBCJOH-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.42, ALogP 3.93, HBA 4, HBD 3, PSA 80.04, QED 0.47
Compound (SMILES): COc1cc(NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cn2)cc(OC)c1OC
InChIKey: SGVOJKUIHKSUJT-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.5, ALogP 3.95, HBA 7, HBD 3, PSA 107.73, QED 0.35
Compound (SMILES): COc1ccc(CNc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: TXUXBAHHONQYQS-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.46, ALogP 4.54, HBA 4, HBD 3, PSA 76.38, QED 0.42
Compound (SMILES): CCN(CC)CC(O)COc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: FDXFYSXCGJORLT-HMZBKAONSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.54, ALogP 5.59, HBA 5, HBD 1, PSA 65.37, QED 0.41
Compound (SMILES): Oc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: REOGMBVECOGANJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: PYRWEZBEXFMUHH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC[C@]12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2
InChIKey: BCIVLSCOJWTHHI-QGZVFWFLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 266.34, ALogP 3.65, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=O)N2
InChIKey: IDNIWMWKAMOXLP-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.4, ALogP 2.73, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Oc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: LGAWUPAIPBOXNU-HJTVEDAPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 764.88, ALogP 1.87, HBA 10, HBD 4, PSA 201.78, QED 0.24
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Nc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: XAAQIMSKKHAGCE-VEZFOFOUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 789.93, ALogP 2.44, HBA 9, HBD 5, PSA 204.58, QED 0.2
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)c1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: BBUQYAXVOBTXSO-GBNLWIAOSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 803.96, ALogP 2.47, HBA 9, HBD 4, PSA 195.79, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: PNVUAOLRXMKYFL-BIXICTAVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 817.98, ALogP 2.46, HBA 9, HBD 4, PSA 195.79, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)c1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: MTNHDBRJTXRUIM-BRKGVSIUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 762.9, ALogP 1.91, HBA 9, HBD 4, PSA 192.55, QED 0.25
Compound (SMILES): Clc1ccc2c(c1)C[C@@H]1CNC[C@H]21
InChIKey: LJFGIJGOJASCOG-KCJUWKMLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C assessed as intracellular calcium concentration
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 193.68, ALogP 2.2, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C=C1c2c(c(O)c3ncccc3c2OS(=O)(=O)N(C)C)C(=O)N1Cc1ccc(F)cc1
InChIKey: VTUOOQGXKLBRMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in MT4 cell line
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.46, ALogP 2.89, HBA 6, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): CCCCC12CCC(=O)C(C3CC3)=C1c1ccc3[nH]ncc3c1C2
InChIKey: PBKRGGSLHOYZBI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.44, ALogP 4.82, HBA 2, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): CCC12CCC(=O)C(C)=C1c1ccc3[nH]nc(Cl)c3c1C2
InChIKey: IJDXCHAXEHQCAZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 300.79, ALogP 4.31, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CCC12CCC(=O)C(C)=C1c1ccc3[nH]nc(Br)c3c1C2
InChIKey: FCVQDTUGTAOWJA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 345.24, ALogP 4.41, HBA 2, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CC[C@@]12CCC(=O)C(Cl)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: KIPXABSMDXYYEY-INIZCTEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 304.75, ALogP 3.97, HBA 2, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): O=c1c(O)c(Nc2cc([N+](=O)[O-])ccc2O)/c1=N/c1ccccc1
InChIKey: SBZQHVHYXXHHNH-LGMDPLHJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 325.28, ALogP 2.22, HBA 7, HBD 3, PSA 125.06, QED 0.38
Compound (SMILES): N#Cc1ccc(O)c(Nc2c(O)c(=O)/c2=N\c2ccccc2)c1
InChIKey: JXUDDXQESMFLLI-RGEXLXHISA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 305.29, ALogP 2.18, HBA 6, HBD 3, PSA 105.71, QED 0.64
Compound (SMILES): N#Cc1ccc(Nc2c(O)c(=O)/c2=N\c2ccccc2)c(O)c1
InChIKey: BOQJQGXQTSTUFZ-RGEXLXHISA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.29, ALogP 2.18, HBA 6, HBD 3, PSA 105.71, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/C2CCOCC2)c1O
InChIKey: GATODIUYSCWOOA-AXPXABNXSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.38, ALogP 0.69, HBA 7, HBD 3, PSA 114.95, QED 0.75
Compound (SMILES): C[C@H]1c2cc(Cl)c(Cl)cc2[C@H]2CNC[C@H]21
InChIKey: VRECLQQMMYLGAN-JMOVZRAMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 242.15, ALogP 3.41, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): C[C@@H]1c2cc(Cl)c(Cl)cc2[C@H]2CNC[C@@H]12
InChIKey: VRECLQQMMYLGAN-WHFVKQHSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 242.15, ALogP 3.41, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): O=C(O)c1cc2nc(-c3ccccc3)n(C3CCCCC3)c2s1
InChIKey: LQDFCZYHQVUFRD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 326.42, ALogP 4.97, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): O=C(O)c1cc2nc(-c3ccccc3)n(C3CCCCC3)c2[nH]1
InChIKey: MTUQOTPNCUYCLX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.37, ALogP 4.23, HBA 3, HBD 2, PSA 70.91, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(C3CCCCC3)cc2c1
InChIKey: QFABODRYARQEBM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 331.42, ALogP 5.65, HBA 2, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NCCCc2ccccc2)nc1
InChIKey: PIJUUVKCHQHHIX-FYWRMAATSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.47, ALogP 4.36, HBA 4, HBD 3, PSA 80.04, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NCCNc2ccccc2)nc1
InChIKey: BCJDBTOVHNPPNE-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.46, ALogP 3.84, HBA 5, HBD 4, PSA 92.07, QED 0.27
Compound (SMILES): CCN(CC)CCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: AHGJZJCKZYITJQ-HMZBKAONSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 495.55, ALogP 6.62, HBA 4, HBD 0, PSA 45.14, QED 0.31
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)=CCN1c1ccc(OC(F)(F)F)c(OCCN2CCCCC2)c1
InChIKey: NYOBYAUHHCOTRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 515.36, ALogP 6.19, HBA 4, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1C#Cc1cccc(CN(C)C)n1
InChIKey: WTASGERIOJEFKB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 523.59, ALogP 4.74, HBA 9, HBD 1, PSA 101.76, QED 0.33
Compound (SMILES): C=C1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1
InChIKey: NRIFOPWNLUHYCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in MT4 cell line
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.35, ALogP 3.71, HBA 4, HBD 1, PSA 62.66, QED 0.78
Compound (SMILES): CCCC12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2
InChIKey: JMWDSHMQJWYUJH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 280.37, ALogP 4.04, HBA 2, HBD 1, PSA 45.75, QED 0.9
Compound (SMILES): CCCCC12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2
InChIKey: CYXNVXKPDKUFJA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.4, ALogP 4.43, HBA 2, HBD 1, PSA 45.75, QED 0.91
Compound (SMILES): COC(=O)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
InChIKey: ZVFOPGNMNZDCDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 482.33, ALogP 4.78, HBA 7, HBD 1, PSA 87.66, QED 0.54
Compound (SMILES): CN(C)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
InChIKey: AVBKRPCZJWRVPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.36, ALogP 5.06, HBA 6, HBD 1, PSA 64.6, QED 0.58
Compound (SMILES): Cc1cccc(CC(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: YKTVFDSYOHZGCB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 2777 nM (pChEMBL 5.559999942779541)
Descriptors: MW 511.7, ALogP 4.62, HBA 5, HBD 2, PSA 64.26, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(Sc2ccccc2OCCN(C)CC(=O)O)cc1
InChIKey: AMFGQKPBBLWRQP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.46, ALogP 3.19, HBA 5, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): CN(CCOc1ccccc1Sc1ccc(C(C)(C)C)cc1)CC(=O)O
InChIKey: OSPYRSZQFUEPHJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 373.52, ALogP 4.53, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(Br)cc5)ccc4c3=O)cn2)C1
InChIKey: WVSHVBGLHZFHAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.4, ALogP 5.42, HBA 5, HBD 0, PSA 49.58, QED 0.38
Compound (SMILES): CCc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)cc1
InChIKey: KHZXHCLAAWWJGQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.56, ALogP 5.22, HBA 5, HBD 0, PSA 49.58, QED 0.43
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CC2)C(O)O1
InChIKey: SCTGHADBUZBWKS-MBIQTGHCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 397.39, ALogP 0.13, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C1/CCCN(Cc2ccccc2)S1(=O)=O)Cc1ccccc1
InChIKey: OLEUBNPFDDNSAG-CTQUSKSJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant falcipain2
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 582.77, ALogP 3.68, HBA 5, HBD 2, PSA 108.05, QED 0.44
Compound (SMILES): CCN(CC)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIKey: UKWUFMOOIOETEJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 574.61, ALogP 6.33, HBA 7, HBD 1, PSA 93.42, QED 0.24
Compound (SMILES): CCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIKey: OKBAPMZESMJOQK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 560.58, ALogP 5.94, HBA 7, HBD 1, PSA 93.42, QED 0.28
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(/C=C/CO)c1=O
InChIKey: QOUIYVYOOWHXCY-LDFOKQKMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 645.92
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(I)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: FVRQVZYPSNYTBT-JCLLXNLSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 715.76
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(Cl)c(Cl)c5)s4)c2C3)CC1
InChIKey: LWAMOKCDAHOWOM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 581.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.5, QED 0.24
Compound (SMILES): CNc1nccc(-c2ccc(CNCCc3ccc(Cl)cc3Cl)s2)n1
InChIKey: VGIACESEDZYOSI-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.34, ALogP 4.89, HBA 5, HBD 2, PSA 49.84, QED 0.56
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(N)cc4)C[C@H]23)CC1
InChIKey: UOCOEXSYYGTVTN-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 500.06, ALogP 4.65, HBA 4, HBD 2, PSA 64.84, QED 0.54
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccsc4)C[C@H]23)CC1
InChIKey: KUEKCOBCKTZYMK-GZGNHOFSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.63, ALogP 5.5, HBA 4, HBD 1, PSA 38.82, QED 0.49
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCC(C)c3ccc(Cl)cc3Cl)s2)n1
InChIKey: GQFRZDWMXNWNJD-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 421.35, ALogP 5.09, HBA 5, HBD 2, PSA 66.91, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
InChIKey: ACCAOVNGJCUABU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 495.41, ALogP 5.84, HBA 6, HBD 1, PSA 64.6, QED 0.46
Compound (SMILES): c1cn(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)cn1
InChIKey: AQFXVMZZFFFSCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by HTRF assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 318.41, ALogP 3.95, HBA 4, HBD 1, PSA 46.5, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)CCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: OJLLDVYETXKYTJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 511.7, ALogP 5.34, HBA 5, HBD 2, PSA 64.26, QED 0.31
Compound (SMILES): COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC
InChIKey: SUACYXRSGYYBGT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.44, ALogP 2.02, HBA 6, HBD 2, PSA 119, QED 0.39
Compound (SMILES): COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(Cc1ccc(S(N)(=O)=O)cc1)C(=O)OC.N
InChIKey: NNXKPTOLUBLLCE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 486.52, ALogP 0.67, HBA 8, HBD 3, PSA 179.16, QED 0.26
Compound (SMILES): CN(CCOc1ccccc1Sc1cccc(Cl)c1)CC(=O)O
InChIKey: VOSSPUTUEJHAHN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.86, ALogP 3.89, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CN(CCOc1ccccc1Sc1cccc(F)c1)CC(=O)O
InChIKey: IGBUJWFABAMDAC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 335.4, ALogP 3.37, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CCC(COc1ccccc1Sc1cccc(F)c1)N(C)CC(=O)O
InChIKey: YHCQCGSRCULRHM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.45, ALogP 4.15, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3=O)cn2)C1
InChIKey: JFLHGPMUAZJVGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 479.5, ALogP 5.68, HBA 5, HBD 0, PSA 49.58, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)cc1
InChIKey: AQOMUAHMBWMUKN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 441.53, ALogP 4.67, HBA 6, HBD 0, PSA 58.81, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(OCCN3CCC[C@H]3C(=O)O)c(Sc3cccc(F)c3)c2)cc1
InChIKey: LFGBKELOWUQGSN-QHCPKHFHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.56, ALogP 5.58, HBA 5, HBD 1, PSA 59, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc(OCCN3CCC[C@H]3C(=O)O)c(Sc3cccc(F)c3)c2)c1
InChIKey: VNHDSDIQDAGRAU-QHCPKHFHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.56, ALogP 5.58, HBA 5, HBD 1, PSA 59, QED 0.44
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: MBBNKWIBPSNEBE-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 638.55, ALogP 5.55, HBA 8, HBD 3, PSA 149.44, QED 0.11
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
InChIKey: CSXORICIIMOCOR-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 604.11, ALogP 4.89, HBA 8, HBD 3, PSA 149.44, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)n1
InChIKey: MLWLRPHVDMLHHG-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 603.65, ALogP 4.22, HBA 9, HBD 3, PSA 158.67, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
InChIKey: WLLZIGJHUQLYKB-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 581.67, ALogP 4.16, HBA 8, HBD 3, PSA 149.44, QED 0.16
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
InChIKey: KFSSZEQPFJUGTN-SANMLTNESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 592.07, ALogP 4.54, HBA 7, HBD 3, PSA 140.21, QED 0.14
Compound (SMILES): NCCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
InChIKey: RFHHWPRQNRHMMZ-SANMLTNESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 592.07, ALogP 4.54, HBA 7, HBD 3, PSA 140.21, QED 0.14
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
InChIKey: ZTETUVWDHVYMFI-SANMLTNESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 610.06, ALogP 4.67, HBA 7, HBD 3, PSA 140.21, QED 0.14
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCC/N=C(\NC#N)NCCCOc3cccc(CN4CCCCC4)c3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: GFJYCIFKTFCPQN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 945.29, ALogP 8.33, HBA 9, HBD 3, PSA 165.23, QED 0.01
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: PZFQGJHKEDEFIP-RWDFPFHBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity against LFES-evoked contraction of Wistar rat vas deferens in presence of naloxone
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1367.58
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MQWVPDARSJDVSG-RWDFPFHBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity against LFES-evoked contraction of Wistar rat vas deferens
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1367.58
Compound (SMILES): CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
InChIKey: PGTIPBIHTMRPEQ-QFIPXVFZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 542.04, ALogP 3.71, HBA 8, HBD 3, PSA 149.44, QED 0.21
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3cn(C)c4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: HJIIGHOMSAWNSK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.99, ALogP 5.06, HBA 5, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): O=C1CCCCN1Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: DQOHQFYLWISJMK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 362.52, ALogP 4.85, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN(C)C)cc1)C2=O
InChIKey: RQRUABSSKUUZEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 492.58, ALogP 4.84, HBA 7, HBD 1, PSA 93.42, QED 0.38
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCCN1CCCCC1)c1ccc(F)cc1
InChIKey: JNKOTZQNNNDFHS-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.49, ALogP 6.53, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)CC1
InChIKey: OLLCPXMBOYVHAF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.49, ALogP 3.46, HBA 4, HBD 1, PSA 35.16, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3ccc(CN5CCN(C)CC5)cc3-4)s2)c1
InChIKey: XXYYDISQRRATPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(Cc1cccc(S(N)(=O)=O)c1)C(=O)OC.N
InChIKey: BLACBIHCFNJKIW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.52, ALogP 0.67, HBA 8, HBD 3, PSA 179.16, QED 0.26
Compound (SMILES): COC(=O)c1ccc(CC(Cc2ccc(NS(=O)(=O)O)cc2)(C(=O)OC)C(=O)OC)cc1.N
InChIKey: OOMSJFFSIOJAHW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 465.48, ALogP 1.81, HBA 8, HBD 2, PSA 145.3, QED 0.24