lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2cccc(Cl)c2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: AJQYSVQPZMBUCW-PPJYUMFQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 536.97, ALogP 0.44, HBA 8, HBD 6, PSA 174.65, QED 0.25
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
InChIKey: HDTXDTWVQLQAMW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.58, ALogP 4.78, HBA 5, HBD 1, PSA 59.49, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: DITVWQPTRBYVRP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 274.34, ALogP 2.65, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): COc1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: ZVVAUSXHYOKZSR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 290.34, ALogP 2.35, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: FCXNRTNBPQUTBL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 278.3, ALogP 2.48, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): COCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: HODPFCFYQOZXPB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.64, ALogP 4.85, HBA 7, HBD 0, PSA 57.86, QED 0.41
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: KZACHGLUJYSTGQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.76, ALogP 3, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): COc1cccc(C(=O)CS(=O)(=O)c2ccccc2)c1
InChIKey: HHEJEAZSXBXRPO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 290.34, ALogP 2.35, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: LZBIUNZNOUZDPA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 329.2, ALogP 3.65, HBA 3, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): COCCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: LTMJVVWUKDXQNB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.66, ALogP 4.9, HBA 7, HBD 0, PSA 57.86, QED 0.38
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GBLYERGOMLTORH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 305.31, ALogP 2.25, HBA 5, HBD 0, PSA 94.35, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: UNQNBBRDLFSGFT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.44, ALogP 3.19, HBA 4, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): CCOCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: HYIYVZGBQLFOJY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.66, ALogP 5.24, HBA 7, HBD 0, PSA 57.86, QED 0.36
Compound (SMILES): CCC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: RYICDTOOZAJHGG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.68, ALogP 5.23, HBA 7, HBD 0, PSA 65.7, QED 0.36
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(N)=O)c4ccccc43)CC2)C(C)C)c1
InChIKey: CDYNZSOUMBLDST-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.64, ALogP 3.74, HBA 7, HBD 1, PSA 91.72, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2)c(C)c1
InChIKey: MYSKHEDYGIVTKV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.37, ALogP 2.96, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C(=O)CS(=O)(=O)c2ccccc2)c1
InChIKey: APFJNTNXCIZPFY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 320.37, ALogP 2.36, HBA 5, HBD 0, PSA 69.67, QED 0.76
Compound (SMILES): CCC(CO)(CO)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: GYZBVQHEGLLOMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 561.74, ALogP 5.75, HBA 4, HBD 3, PSA 76.04, QED 0.26
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: OUDYUUVZVNMOPP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 508.66, ALogP 4, HBA 7, HBD 1, PSA 77.73, QED 0.45
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: SKWQLTIDKRSBES-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 350.44, ALogP 3.86, HBA 3, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): CCC(CO)(CO)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(OC)cc2)cc1
InChIKey: CAIOOXOPQUHZGS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 573.78, ALogP 5.62, HBA 5, HBD 3, PSA 85.27, QED 0.25
Compound (SMILES): CCC(=O)CS(=O)(=O)c1ccccc1
InChIKey: SMYSSDAIMUTBFY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 212.27, ALogP 1.44, HBA 3, HBD 0, PSA 51.21, QED 0.76
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)N(C)C)c4ccccc43)CC2)C(C)C)c1
InChIKey: JJPNRJDIOHTAQZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.69, ALogP 4.34, HBA 7, HBD 0, PSA 68.94, QED 0.4
Compound (SMILES): CCC(CO)(CO)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2OC)cc1
InChIKey: GESRIVPGFRPYOZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 573.78, ALogP 5.62, HBA 5, HBD 3, PSA 85.27, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)CS(=O)(=O)c1ccccc1
InChIKey: KEXNSQSTQQRAOM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.32, ALogP 2.08, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): COC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: TZUSGDVGGLSLIF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.65, ALogP 4.42, HBA 8, HBD 0, PSA 74.93, QED 0.38
Compound (SMILES): CCOC(=O)CC(C)(C)C(=O)CS(=O)(=O)c1ccccc1
InChIKey: XXTPFRZECMHMCS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.39, ALogP 2.01, HBA 5, HBD 0, PSA 77.51, QED 0.72
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCOC(C)=O)c4ccccc43)CC2)C(C)C)c1
InChIKey: LSLIXRZGWKCGHE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.67, ALogP 4.81, HBA 8, HBD 0, PSA 74.93, QED 0.34
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccsc1
InChIKey: CBJGWEVSYFKKBK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 266.34, ALogP 2.4, HBA 4, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CSC)c4ccccc43)CC2)C(C)C)c1
InChIKey: YVFIDBHSTMIDIS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 497.71, ALogP 5.57, HBA 7, HBD 0, PSA 48.63, QED 0.37
Compound (SMILES): CCC(CO)(CO)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2cccc(C#N)c2)cc1
InChIKey: RIRNVSLVZIWHGN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 568.76, ALogP 5.48, HBA 5, HBD 3, PSA 99.83, QED 0.27
Compound (SMILES): Cc1c(C(=O)CS(=O)(=O)c2ccccc2)sc2ccccc12
InChIKey: OFJXJEVECAIRCB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 330.43, ALogP 3.87, HBA 4, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): CCC(CO)(CO)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: ANKIQEZFSWFNLV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 543.75, ALogP 5.61, HBA 4, HBD 3, PSA 76.04, QED 0.28
Compound (SMILES): COC(=O)CCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: JFJLRJIRAMFOPA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.67, ALogP 4.81, HBA 8, HBD 0, PSA 74.93, QED 0.34
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccc(-c2ccccc2)s1
InChIKey: UCKLAHPQMXBFHF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.44, ALogP 4.07, HBA 4, HBD 0, PSA 51.21, QED 0.66
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCSC)c4ccccc43)CC2)C(C)C)c1
InChIKey: RYRWIHMMTQHAQP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 511.73, ALogP 5.61, HBA 7, HBD 0, PSA 48.63, QED 0.33
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: MVOVSKIHGHKXDY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.26, ALogP 4.91, HBA 4, HBD 0, PSA 64.35, QED 0.58
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCN(C)C)c4ccccc43)CC2)C(C)C)c1
InChIKey: FHYHHLGBGCSPJW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.71, ALogP 4.81, HBA 7, HBD 0, PSA 51.87, QED 0.37
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCN(C)Cc4ccccc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: XVXQCAYRXMTFHP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 584.81, ALogP 6.38, HBA 7, HBD 0, PSA 51.87, QED 0.18
Compound (SMILES): CNC(=O)CCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: WNURKTFGOHANPD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.69, ALogP 4.39, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)O)c4ccccc43)CC2)C(C)C)c1
InChIKey: IARHSJXOPBHUQS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.62, ALogP 4.34, HBA 7, HBD 1, PSA 85.93, QED 0.45
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCO)c4ccccc43)CC2)C(C)C)c1
InChIKey: HMGPFWIOSDLAJS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 481.64, ALogP 4.24, HBA 7, HBD 1, PSA 68.86, QED 0.47
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: IOTOILGYCOMTGK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 274.34, ALogP 2.73, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: DMAMKPWVVZCTDR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 292.33, ALogP 2.87, HBA 3, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZKDXJQGIRQQLQY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 308.79, ALogP 3.39, HBA 3, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: JTTFAPOPYCJPGZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.24, ALogP 3.5, HBA 3, HBD 0, PSA 51.21, QED 0.77
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: ZBGWAJQUDSCDPB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.3, ALogP 1.81, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cccc(Cl)c1
InChIKey: DJSQINVZCPTFCW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.75, ALogP 2.46, HBA 3, HBD 1, PSA 63.24, QED 0.95
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: DLQRVSFCDQUPNF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.3, ALogP 2.82, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: SGJFNRQZMRIAJP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.33, ALogP 2.11, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(C[S+](C)[O-])c4ccccc43)CC2)C(C)C)c1
InChIKey: NJNIGQAAZMBCME-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.7, ALogP 4.59, HBA 7, HBD 0, PSA 71.69, QED 0.37
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CS(C)(=O)=O)c4ccccc43)CC2)C(C)C)c1
InChIKey: OMKMEVVZWURZKJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.7, ALogP 4.25, HBA 8, HBD 0, PSA 82.77, QED 0.39
Compound (SMILES): CNCCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: LLYKNZRBKQHMCX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.68, ALogP 4.47, HBA 7, HBD 1, PSA 60.66, QED 0.43
Compound (SMILES): CCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: MTTZPKNMSDFTCL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.69, ALogP 4.39, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): CCCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: UMNWAEGGFCQDQV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.72, ALogP 4.78, HBA 7, HBD 1, PSA 77.73, QED 0.36
Compound (SMILES): CCCCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: RHXCECMKFJHNGV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 550.74, ALogP 5.17, HBA 7, HBD 1, PSA 77.73, QED 0.3
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NC(C)C)c4ccccc43)CC2)C(C)C)c1
InChIKey: BHXTYLLOXRKFJS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.72, ALogP 4.78, HBA 7, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NC(C)(C)C)c4ccccc43)CC2)C(C)C)c1
InChIKey: HYIZZMKORUTBGZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 550.74, ALogP 5.17, HBA 7, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1
InChIKey: JFBYKJVFAILWGC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.69, ALogP 3.36, HBA 8, HBD 2, PSA 97.96, QED 0.37
Compound (SMILES): COCCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: PLAUREMHVUKPSU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.72, ALogP 4.01, HBA 8, HBD 1, PSA 86.96, QED 0.32
Compound (SMILES): CN(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: LEGVWAHDHIAVST-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.33, ALogP 2.15, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: FRBJVLSQTZFTED-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 351.43, ALogP 3.72, HBA 3, HBD 0, PSA 54.45, QED 0.7
Compound (SMILES): C=CCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: QNDUBQQKEYXAEX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.7, ALogP 4.55, HBA 7, HBD 1, PSA 77.73, QED 0.35
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCc4ccccc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: ISDZBFORXHKYAN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 584.76, ALogP 5.57, HBA 7, HBD 1, PSA 77.73, QED 0.24
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCC4CC4)c4ccccc43)CC2)C(C)C)c1
InChIKey: BPTZNIFBGCSEMZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.73, ALogP 4.78, HBA 7, HBD 1, PSA 77.73, QED 0.35
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NC4CC4)c4ccccc43)CC2)C(C)C)c1
InChIKey: HIUQBKUHVJBHKF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.7, ALogP 4.53, HBA 7, HBD 1, PSA 77.73, QED 0.39
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NC4CCC4)c4ccccc43)CC2)C(C)C)c1
InChIKey: IZLXVYJVHKKNIP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 548.73, ALogP 4.92, HBA 7, HBD 1, PSA 77.73, QED 0.37
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)C(C)C)c1
InChIKey: RFAIVSNIWWKITN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.61, ALogP 4.23, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)C1=O
InChIKey: KLWASKREVYRVHL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.69, ALogP 3.68, HBA 6, HBD 1, PSA 74.35, QED 0.51
Compound (SMILES): O=S(=O)([O-])O[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SOWRVDSZMRPKRG-XESHOGEWSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.37, ALogP -4.1, HBA 9, HBD 5, PSA 167.58, QED 0.18
Compound (SMILES): O=S(=O)(CC(O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: ARRQXTZYEQTAPB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.33, ALogP 3.21, HBA 3, HBD 1, PSA 54.37, QED 0.94
Compound (SMILES): O.O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KOIIMADCRCFGOA-NVADMLJHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase
Measurement: Ki = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 436.41, ALogP -0.2, HBA 10, HBD 7, PSA 177.14, QED 0.29
Compound (SMILES): c1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
InChIKey: AVESFRBKERIICX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat liver homogenate
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 265.36, ALogP 2.26, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): c1ccc(CCNC23OC4C5C6CC(C7C6C4C72)C53)cc1
InChIKey: BYVQTJXYHQZWAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat liver homogenate
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 279.38, ALogP 2.3, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: GPZFXSWMDFBRGS-UXONFWTHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.33, ALogP 1.33, HBA 6, HBD 6, PSA 147.32, QED 0.34
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: XHALVRQBZGZHFE-BBOMDTFKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33436
Assay: Inhibition of gelatinolytic activity of MMP2 in rat lung homogenate after 40 mins by SDS-PAGE preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.35, ALogP 1.85, HBA 8, HBD 4, PSA 133.52, QED 0.34
Compound (SMILES): O=C(/C=C/c1cccc(NC(=O)c2cccs2)c1)c1ccccc1
InChIKey: LUIJVPLOQGIFHB-VAWYXSNFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.41, ALogP 4.9, HBA 3, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1OC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: LGYMCMLQHRASQN-CCEZHUSRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.4, ALogP 4.91, HBA 5, HBD 0, PSA 73.58, QED 0.16
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: SBCPCSMIKOJCKF-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.32, ALogP 3.33, HBA 5, HBD 0, PSA 53.99, QED 0.63
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1O
InChIKey: NWRIYAQOJDNJQZ-GORDUTHDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.29, ALogP 3.03, HBA 5, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: ZCWKWKOWFKAYOP-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.34, ALogP 3.52, HBA 6, HBD 0, PSA 87.9, QED 0.33
Compound (SMILES): CCCn1c(=O)c(C(=O)NNC(=O)c2ccccc2)c(O)c2ccccc21
InChIKey: YNYVSTFFLOZFSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 2.19, HBA 5, HBD 3, PSA 100.43, QED 0.62
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4cc(Br)cc(Br)c4oc3=O)c2C#N)cc1
InChIKey: SWGZJGXCZFJFMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 640.31, ALogP 6.08, HBA 9, HBD 1, PSA 143, QED 0.14
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1
InChIKey: NGFVSPNFZJSTPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 368.74, ALogP 2.74, HBA 6, HBD 1, PSA 110.89, QED 0.33
Compound (SMILES): CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: XJWSHMLACZWDDN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.89, ALogP 4.62, HBA 5, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c(O)c2ccccc21
InChIKey: JOUDPFFRUXMXFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 396.36, ALogP 1.71, HBA 7, HBD 3, PSA 143.57, QED 0.45
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12
InChIKey: QHYWQIVTVQAKQF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: PPKRINZZVXIVCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 366.37, ALogP 2.25, HBA 5, HBD 2, PSA 97.64, QED 0.55
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccccc1O
InChIKey: YXWKZOKDIMSTRT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 336.35, ALogP 2.39, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NNC(=O)c1cc2ccccc2cc1O
InChIKey: RGDBGPZQGPHKTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 386.41, ALogP 3.54, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c(O)c2ccccc21
InChIKey: QPKAKTYIEYWKNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 396.36, ALogP 1.71, HBA 7, HBD 3, PSA 143.57, QED 0.45
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c(O)c2ccccc21
InChIKey: AGOQSIZMHVGFPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 396.36, ALogP 1.71, HBA 7, HBD 3, PSA 143.57, QED 0.45
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NNC(=O)c1ccccc1O
InChIKey: CGPWDQQDPHAIIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 454.51, ALogP 1.83, HBA 8, HBD 3, PSA 122.55, QED 0.3
Compound (SMILES): O=C(NNC(=O)c1c(O)c2ccccc2[nH]c1=O)c1ccccc1[N+](=O)[O-]
InChIKey: TYYRCNXSLCGOHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 368.31, ALogP 1.22, HBA 6, HBD 4, PSA 154.43, QED 0.4
Compound (SMILES): O=C(NNC(=O)c1c(O)c2ccccc2[nH]c1=O)c1cccc([N+](=O)[O-])c1
InChIKey: CXCZBASUFALCKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.31, ALogP 1.22, HBA 6, HBD 4, PSA 154.43, QED 0.4
Compound (SMILES): O=C(NNC(=O)c1c(O)c2ccccc2[nH]c1=O)c1ccccc1
InChIKey: WTYAIIYIQSJVCT-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94074 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 323.31, ALogP 1.31, HBA 4, HBD 4, PSA 111.29, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1c(O)c2ccccc2[nH]c1=O)c1ccccc1F
InChIKey: LXTRLCMPSOSQSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 341.3, ALogP 1.45, HBA 4, HBD 4, PSA 111.29, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: YZUIHHHZXFRZTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 336.35, ALogP 2.63, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)c1
InChIKey: IBQNOJACVLFVBP-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 336.35, ALogP 2.63, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): CCCn1c(=O)c(C(=O)NNC(=O)CC(=O)OCC)c(O)c2ccccc21
InChIKey: OUIYPKQNCZNVRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 0.83, HBA 7, HBD 3, PSA 126.73, QED 0.39
Compound (SMILES): O=C(Nc1nccs1)/C(O)=C/C(=O)c1ccc(Cl)cc1
InChIKey: ZFLGTHCQGZOKJN-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 308.75, ALogP 3.06, HBA 5, HBD 2, PSA 79.29, QED 0.52
Compound (SMILES): CCOc1cc(Br)cc(/C=N/c2ncccc2O)c1O
InChIKey: FTCLTAXOTQVWEJ-CAOOACKPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 337.17, ALogP 3.4, HBA 5, HBD 2, PSA 74.94, QED 0.84
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: AGGRVUVLUGVNPX-OVCLIPMQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 272.26, ALogP 1.57, HBA 5, HBD 4, PSA 102.15, QED 0.39
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(O)c(O)c1
InChIKey: STAPAXUCCYVLOK-GIJQJNRQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.3, ALogP 2.34, HBA 4, HBD 4, PSA 97.71, QED 0.34
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)[nH]1)c1ccc(O)cc1O
InChIKey: WTXRGOURYPVVCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 328.35, ALogP 2.25, HBA 7, HBD 3, PSA 111.99, QED 0.49
Compound (SMILES): Nc1cc(O)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: FFGNALQEQOOKEK-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
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.3, ALogP 1.15, HBA 8, HBD 4, PSA 129.56, QED 0.29
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): Oc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: SOUQJSULOJWRAI-VMPITWQZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.74, ALogP 4.47, HBA 3, HBD 2, PSA 53.35, QED 0.73
Compound (SMILES): Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1O
InChIKey: AXEGYQIJLMUXKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.32, ALogP 2.75, HBA 7, HBD 3, PSA 91.16, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=O)c1ccccc1O
InChIKey: TZCYYNKGRVCBOH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 18230 nM (pChEMBL 4.739999771118164)
Descriptors: MW 281.27, ALogP 1.48, HBA 4, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2/C1=N\NC(=O)c1ccc(O)cc1O
InChIKey: SOYFAEPQECZPIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 1.18, HBA 5, HBD 4, PSA 111.02, QED 0.62
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: GLZWSRKHUQLIEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 430.46, ALogP 2.7, HBA 7, HBD 2, PSA 106.22, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)NCc2ccco2)cc1
InChIKey: IFMGMYVECQFEJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.53, ALogP 2.99, HBA 9, HBD 2, PSA 124.17, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)NNC(=O)c2ccccc2O)C(C)C)cc1
InChIKey: YTRAWZKLCQUWCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 504.54, ALogP 2.87, HBA 6, HBD 5, PSA 145.86, QED 0.3
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c(CC(C)C)c1C(N)=O
InChIKey: DRTXCSRDYDTUEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.47, ALogP 2.95, HBA 7, HBD 3, PSA 137.3, QED 0.37
Compound (SMILES): NC(=O)NN=C1c2cc(S(=O)(=O)NCc3ccco3)ccc2-c2ccc(S(=O)(=O)NCc3ccco3)cc21
InChIKey: BZPRANADNUMFLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 555.59, ALogP 2.23, HBA 8, HBD 4, PSA 186.1, QED 0.2
Compound (SMILES): Cn1c(SCC(=O)NNC(=O)c2cccc(O)c2)nc2sc3c(c2c1=O)CCC3
InChIKey: BQUZGPYAGDEAAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 430.51, ALogP 1.74, HBA 8, HBD 3, PSA 113.32, QED 0.33
Compound (SMILES): CCCn1c(=O)c(C(=O)NNC(=O)COc2ccccc2)c(O)c2ccccc21
InChIKey: IZNKJGFZHLQYGG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP 1.96, HBA 6, HBD 3, PSA 109.66, QED 0.55
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: HSDIXYSRIPFKEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.73, ALogP 3.71, HBA 9, HBD 2, PSA 148.66, QED 0.26
Compound (SMILES): COc1cc(C(NC(=O)c2ccco2)NC(=O)c2ccco2)ccc1OCc1ccccc1
InChIKey: KQVFSOIMEAMMLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.46, ALogP 4.32, HBA 6, HBD 2, PSA 102.94, QED 0.37
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1nc2nonc2nc1Nc1ccc(F)cc1
InChIKey: SMCFQTVNEJDGNI-DNTJNYDQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.22, ALogP 3.81, HBA 9, HBD 3, PSA 121.35, QED 0.31