lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O
InChIKey: BDBHQNKKHVJBTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.33, ALogP 2.98, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(OC)cc2)cc1
InChIKey: STDVLBNQKXFBHQ-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 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 657.85, ALogP 6.76, HBA 7, HBD 1, PSA 97.41, QED 0.18
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2OC)cc1
InChIKey: JMGLEPYOGSXELD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 657.85, ALogP 6.76, HBA 7, HBD 1, PSA 97.41, QED 0.18
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2cccc(C#N)c2)cc1
InChIKey: JQQNLWJEKGFILV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from histamine H3 receptor
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 652.84, ALogP 6.62, HBA 7, HBD 1, PSA 111.97, QED 0.19
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: QWVFLOZCIRVGKF-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 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 627.83, ALogP 6.75, HBA 6, HBD 1, PSA 88.18, QED 0.2
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4ccc(F)cc4)cc3)C(=O)NC(C)(C)CO)CC2)cc1
InChIKey: XCAISSNIXFHMLH-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 = 96.61 nM (pChEMBL 7.010000228881836)
Descriptors: MW 531.72, ALogP 6.39, HBA 3, HBD 2, PSA 55.81, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(CN(CCC3CCN(Cc4ccc(C)cc4)CC3)C(=O)NC(C)(C)CO)cc2)cc1
InChIKey: VGTFCUTUMKYSJV-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 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 543.75, ALogP 6.26, HBA 4, HBD 2, PSA 65.04, QED 0.3
Compound (SMILES): COc1ccccc1-c1ccc(CN(CCC2CCN(Cc3ccc(C)cc3)CC2)C(=O)NC(C)(C)CO)cc1
InChIKey: PYGAQULUJJCELW-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 543.75, ALogP 6.26, HBA 4, HBD 2, PSA 65.04, QED 0.3
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)(C)CO)CC2)cc1
InChIKey: RZVYRHSWGGMFAN-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 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 538.74, ALogP 6.12, HBA 4, HBD 2, PSA 79.6, QED 0.33
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4ccccc4)cc3)C(=O)NC(C)(C)CO)CC2)cc1
InChIKey: DXTFGJMQKYMFGQ-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 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 513.73, ALogP 6.25, HBA 3, HBD 2, PSA 55.81, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: UHPLCWNTEGJVQC-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 under HBS-EP condition by CM5 chip SPR analysis
Measurement: Kd = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 502.52, ALogP -0.21, HBA 8, HBD 6, PSA 174.65, QED 0.26
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
InChIKey: HDTXDTWVQLQAMW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 437.58, ALogP 4.78, HBA 5, HBD 1, PSA 59.49, QED 0.55
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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.64, ALogP 4.85, HBA 7, HBD 0, PSA 57.86, QED 0.41
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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.66, ALogP 4.9, HBA 7, HBD 0, PSA 57.86, QED 0.38
Compound (SMILES): CCOCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: HYIYVZGBQLFOJY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 494.64, ALogP 3.74, HBA 7, HBD 1, PSA 91.72, QED 0.46
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 = 149.62 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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 508.66, ALogP 4, HBA 7, HBD 1, PSA 77.73, QED 0.45
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 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 573.78, ALogP 5.62, HBA 5, HBD 3, PSA 85.27, QED 0.25
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
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 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 573.78, ALogP 5.62, HBA 5, HBD 3, PSA 85.27, QED 0.25
Compound (SMILES): COC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: TZUSGDVGGLSLIF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 509.65, ALogP 4.42, HBA 8, HBD 0, PSA 74.93, QED 0.38
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCOC(C)=O)c4ccccc43)CC2)C(C)C)c1
InChIKey: LSLIXRZGWKCGHE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 523.67, ALogP 4.81, HBA 8, HBD 0, PSA 74.93, QED 0.34
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CSC)c4ccccc43)CC2)C(C)C)c1
InChIKey: YVFIDBHSTMIDIS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 568.76, ALogP 5.48, HBA 5, HBD 3, PSA 99.83, QED 0.27
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 = 173.78 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 523.67, ALogP 4.81, HBA 8, HBD 0, PSA 74.93, QED 0.34
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCSC)c4ccccc43)CC2)C(C)C)c1
InChIKey: RYRWIHMMTQHAQP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.73, ALogP 5.61, HBA 7, HBD 0, PSA 48.63, QED 0.33
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCN(C)C)c4ccccc43)CC2)C(C)C)c1
InChIKey: FHYHHLGBGCSPJW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 1701 nM (pChEMBL 5.769999980926514)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.64, ALogP 4.24, HBA 7, HBD 1, PSA 68.86, QED 0.47
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 552.72, ALogP 4.01, HBA 8, HBD 1, PSA 86.96, QED 0.32
Compound (SMILES): C=CCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: QNDUBQQKEYXAEX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 isomaltase using isomaltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 334.37, ALogP -4.1, HBA 9, HBD 5, PSA 167.58, QED 0.18
Compound (SMILES): c1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
InChIKey: AVESFRBKERIICX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 2.26, HBA 2, HBD 1, PSA 21.26, QED 0.9
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 14740 nM (pChEMBL 4.829999923706055)
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 strand transfer activity
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
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 strand transfer activity
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
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 strand transfer 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 strand transfer 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 strand transfer 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 strand transfer activity
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
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 in presence of magnesium cofactor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 strand transfer activity
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
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: 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 = 17782.8 nM (pChEMBL 4.75)
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 strand transfer activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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 ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 strand transfer activity
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
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 strand transfer activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 strand transfer activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 strand transfer activity
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 strand transfer activity
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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 strand transfer activity
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
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 strand transfer activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: 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 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 strand transfer activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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 strand transfer activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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: 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 > 94105 nM (pChEMBL 4.026000022888184)
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 strand transfer activity
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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 strand transfer activity
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 308.75, ALogP 3.06, HBA 5, HBD 2, PSA 79.29, QED 0.52
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 strand transfer activity
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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 strand transfer activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.35, ALogP 2.25, HBA 7, HBD 3, PSA 111.99, QED 0.49
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 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 strand transfer activity
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
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 strand transfer activity
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
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 strand transfer 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 strand transfer activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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 strand transfer activity
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
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 strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 strand transfer activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
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 strand transfer 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 strand transfer 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 strand transfer 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 strand transfer activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.22, ALogP 3.81, HBA 9, HBD 3, PSA 121.35, QED 0.31
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CCl)n2CC(O)COc1ccc(Cl)cc1
InChIKey: CSJVGNMAPADZDJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.35, ALogP 1.21, HBA 9, HBD 3, PSA 122.37, QED 0.31
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(C(=O)Nc2cccc(O)c2)cc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: VFAQKDDHYFTLMB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 493.48, ALogP 4.4, HBA 6, HBD 4, PSA 136.04, QED 0.3
Compound (SMILES): CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: QQYHKXNYXPDNPN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.53, ALogP 3.94, HBA 7, HBD 2, PSA 106.22, QED 0.39
Compound (SMILES): O=C(CSc1nc(SCC(=O)NCc2ccco2)nc(SCC(=O)NCc2ccco2)n1)NCc1ccco1
InChIKey: VVPTXZBEGQXJSJ-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 588.69, ALogP 2.88, HBA 12, HBD 3, PSA 165.39, QED 0.17
Compound (SMILES): CCCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: RSUCDFUCSJLPOX-QGMBQPNBSA-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 421.26, ALogP 1.75, HBA 8, HBD 3, PSA 117.3, QED 0.43
Compound (SMILES): CCc1nc2sc3c(c2c2nnc(SCC(=O)NNC(=O)c4ccc(OC)cc4)n12)CCCC3
InChIKey: GMOYQQXMIVGNQR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 496.62, ALogP 3.34, HBA 9, HBD 2, PSA 110.51, QED 0.31
Compound (SMILES): CCc1cccc2c(SCC(=O)NNC(=O)c3ccccc3[N+](=O)[O-])nc(-c3ccc(F)cc3)nc12
InChIKey: HCFWIVLDHOZMMV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 505.53, ALogP 4.46, HBA 7, HBD 2, PSA 127.12, QED 0.16
Compound (SMILES): Cc1ccc(O)c(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)c1
InChIKey: XXIMIPMEJJQSBH-SSDVNMTOSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 1.93, HBA 8, HBD 3, PSA 117.3, QED 0.35
Compound (SMILES): CC(C)CN1C(N/N=C/c2cc(Br)ccc2O)=NC2C1C(=O)NC(=O)N2C
InChIKey: PJRXMCDOEVDSPB-FBCYGCLPSA-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 437.3, ALogP 1.28, HBA 7, HBD 3, PSA 109.63, QED 0.49
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccccc3F)o2)ccc1Cl
InChIKey: XXNPEDWWYRIJFR-KIBLKLHPSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.84, ALogP 4.95, HBA 10, HBD 3, PSA 151.56, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: OZTGEJJJJHPYJZ-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 404.38, ALogP 3.59, HBA 4, HBD 4, PSA 132.8, QED 0.5
Compound (SMILES): CCc1cc(=O)c2cc(O)ccc2o1
InChIKey: OHRPGTWRYGJEOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.2, ALogP 2.06, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O
InChIKey: DUJIEIHIIADYPR-ZVHZXABRSA-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 472.47, ALogP 4.43, HBA 11, HBD 4, PSA 159.72, QED 0.16
Compound (SMILES): CCCc1cc(=O)c2cc(O)ccc2o1
InChIKey: FFTPFWQJOJCEGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cc(Br)cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O
InChIKey: JAPYMGQWRGPDTN-ZMOGYAJESA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 521.34, ALogP 5.18, HBA 10, HBD 4, PSA 150.49, QED 0.14
Compound (SMILES): CC(C)c1cc(=O)c2cc(O)ccc2o1
InChIKey: WTFJKXCPGPSBGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.62, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIKey: WRITVWKTAHBLTD-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 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 426.45, ALogP 3.45, HBA 5, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(Br)cc3)n2)cc1
InChIKey: ONMWIDFBCDHZIL-DHRITJCHSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 494.35, ALogP 5.04, HBA 9, HBD 3, PSA 109.49, QED 0.22
Compound (SMILES): Nc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIKey: VCAYPUIFXQPXKD-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 342.31, ALogP 1.88, HBA 5, HBD 4, PSA 146.79, QED 0.36
Compound (SMILES): CC(C)Cc1cc(=O)c2cc(O)ccc2o1
InChIKey: LIJIHEYNFRUWEM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.7, HBA 3, HBD 1, PSA 50.44, QED 0.84