lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-c1ccccc1OC(C)C1=NCCN1
InChIKey: PJHALOKEQHBBKK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCSCC2)cc1
InChIKey: PSKIOMJBUJPQBG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 1.88, HBA 6, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CC[S+]([O-])CC2)cc1
InChIKey: NPIXRIRDKCZNLD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 0.9, HBA 6, HBD 2, PSA 115.76, QED 0.32
Compound (SMILES): Cc1cccc(-c2ccccc2OC(C)C2=NCCN2)c1
InChIKey: OITKDPXYSUWTOJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): Cc1ccc(-c2ccccc2OC(C)C2=NCCN2)cc1
InChIKey: FVORBSYXXHDBGZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1O)C1=NCCN1
InChIKey: ACFBDYFNLOKRTR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCNCC2)cc1
InChIKey: RLWLGGMXWQFGGX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 0.74, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(OC(C)(C)C)CC2)cc1
InChIKey: VAQBMYMELLMZQZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.55, ALogP 2.18, HBA 7, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): Nc1nc(N2CCN3CCC[C@@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: DBVSAWLRBJEGLH-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.38, ALogP 1.25, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): CC(Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC(Oc1ccccc1-c1ccc(O)cc1)C1=NCCN1
InChIKey: LFMHROBTZOFVNB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1[N+](=O)[O-])C1=NCCN1
InChIKey: JACPZVPJACONPS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(C)=O)CC2)cc1
InChIKey: MDNQMINKKFNDQI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 0.99, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: CWGOBWMKFRWKPM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC(Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC(Oc1ccccc1-c1ccc([N+](=O)[O-])cc1)C1=NCCN1
InChIKey: ZMDCNVSZNFXVKI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC(Oc1ccccc1-c1cccc(N)c1)C1=NCCN1
InChIKey: YVSAGYHRJDVYHG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 281.36, ALogP 2.7, HBA 4, HBD 2, PSA 59.64, QED 0.85
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: LJPYOTNMYOBJHB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.51, ALogP 1.38, HBA 6, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): CC(Oc1ccccc1-c1cccc(F)c1)C1=NCCN1
InChIKey: OOYTZYZXCMCMSZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 284.33, ALogP 3.26, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity towards hamster clonal Alpha-1B adrenergic receptor
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CC(Sc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: FYBWLLAUJOWVGO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 282.41, ALogP 3.84, HBA 3, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): c1ccc(-c2ccccc2C2OC2C2=NCCN2)cc1
InChIKey: BTPMSDTWDTXFNP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 264.33, ALogP 2.8, HBA 3, HBD 1, PSA 36.92, QED 0.87
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: YJZSNVXLDDRADS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.47, ALogP 3.94, HBA 6, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCO1
InChIKey: LMLZJQGDSZOQMG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 267.33, ALogP 3.55, HBA 3, HBD 0, PSA 30.82, QED 0.85
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCS1
InChIKey: LTDPDISPKAJTKJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 283.4, ALogP 4.27, HBA 3, HBD 0, PSA 21.59, QED 0.84
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCC1
InChIKey: XTQYZOCQEJTIQI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 265.36, ALogP 4.36, HBA 2, HBD 0, PSA 21.59, QED 0.8
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: KRJQQXQOPZJOSC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 442.54, ALogP 2.4, HBA 6, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCCCCCC(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: VMCQYTNLTZJCIG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.42, ALogP 2.31, HBA 5, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC#CCOc1ccc(SC(CCCCCC)C(=O)NO)cc1
InChIKey: HIBWRSXXRMHOLM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.47, ALogP 4.03, HBA 4, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: SEFCVQRMTNTWJO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.41, ALogP 2.78, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: XAUUSUAZNMIGRK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.51, ALogP 2.01, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(CCCCCC)C(=O)NO)cc1
InChIKey: TXIMSNHHNJBLTN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.47, ALogP 2.71, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)C(C)C)cc1
InChIKey: JUKIJVGLFPZICB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.39, ALogP 2.71, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: MNQFMKHWJNOSIX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 521.43, ALogP 3.17, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C(C)C)cc1
InChIKey: KTMMYBDZBIJPLY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 325.39, ALogP 1.39, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)c2ccccc2)cc1
InChIKey: CDIBBFPULKXHGN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 3.43, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIKey: QFAMXNMLWJDJPV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.56, ALogP 2.41, HBA 7, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)c2ccccc2)cc1
InChIKey: XWQYRXPGPDOWAJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 359.4, ALogP 2.11, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: VEMPUXZNKSUVFD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 3.44, HBA 5, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: NOIOOWNKXMUESY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3687 nM (pChEMBL 5.429999828338623)
Descriptors: MW 389.43, ALogP 2.12, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)C2CCCCC2)cc1
InChIKey: ILUVAAMGYFXXGD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.45, ALogP 3.64, HBA 4, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): CC(Oc1ccccc1-c1ccccn1)C1=NCCN1
InChIKey: WRRWKIRSGSSXLV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1cccnc1)C1=NCCN1
InChIKey: AFWQDDUMQAQVSC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccncc1)C1=NCCN1
InChIKey: DPCJPADNVXIGHH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCCCC2)cc1
InChIKey: MKEVHBFZBURDHJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.45, ALogP 2.32, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCOCC2)cc1
InChIKey: IWSABXACJQMTBL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.42, ALogP 1.16, HBA 6, HBD 2, PSA 101.93, QED 0.44
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: JDFLTRXXHVSTHR-OCSRFSMESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 359.47, ALogP 3.42, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): CCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: VQNWSLIWEXGOQR-OALUTQOASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.48, ALogP 3.64, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)s1
InChIKey: XSQGDFANXYXTME-ODYMAQSMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 365.5, ALogP 3.48, HBA 4, HBD 2, PSA 77.84, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCC2CCC2)cc1
InChIKey: ZWUOWFXIMDPFSC-UNERYHBUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 371.48, ALogP 3.42, HBA 3, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2)CCOCC1
InChIKey: KJSXZRPNUTVPIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.53, ALogP 5.91, HBA 5, HBD 0, PSA 45.51, QED 0.35
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: FARQWWRBQXFTDH-RDJZCZTQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 464.51, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2CC[C@@H](O)CCC2CCC2)cc1
InChIKey: BTPQFLLVGLESRX-PMACEKPBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 373.49, ALogP 3.64, HBA 3, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: ZWXKGRPSESCVJB-RBJONROZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 423.51, ALogP 3.22, HBA 4, HBD 2, PSA 87.07, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3cc(F)cc(C#N)c3)cc2-c2ccccc2)cc1
InChIKey: QZDHBGDHOYXBBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 4.53, HBA 6, HBD 0, PSA 84.98, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1
InChIKey: VVGLPZDNIYZYJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.6, ALogP 4.36, HBA 7, HBD 0, PSA 73.66, QED 0.38
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc([C@H](O)CC[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: DQBNEYSJJSAOQB-AHKZPQOWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 492.02, ALogP 6.06, HBA 3, HBD 2, PSA 77.84, QED 0.38
Compound (SMILES): O=C(O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: MHUVOMTZDXDBOB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 523.83, ALogP 4.79, HBA 3, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(F)cc4)n3)c2)CCOCC1
InChIKey: DQHZKUGKKUSQEY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.52, ALogP 6.05, HBA 5, HBD 0, PSA 45.51, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)O
InChIKey: LDTVAEAOOFGOEC-OZVGAOPWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 357.52, ALogP 3.07, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)n3)c2)CCOCC1
InChIKey: ITXUVIRIRIWMQU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 492.98, ALogP 6.56, HBA 5, HBD 0, PSA 45.51, QED 0.29
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)cc4)n3)c2)CCOCC1
InChIKey: CKAGNYHIHXYZET-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 472.56, ALogP 6.22, HBA 5, HBD 0, PSA 45.51, QED 0.32
Compound (SMILES): COc1ccc(-n2nc(COc3cc(F)cc(C4(OC)CCOCC4)c3)cc2-c2ccccc2)cc1
InChIKey: QWTBQYLKKFHZCI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 488.56, ALogP 5.92, HBA 6, HBD 0, PSA 54.74, QED 0.31
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]cnc2c1Br
InChIKey: LOEIRDBRYBHAJB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human PLC1 cells using (Arg)3(Glu)3Thr(Glu)3 as substrate after 24 hrs in presence of [32P]gammaGTP
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.72, ALogP 4.61, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of MAPKAPK1a
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 476.79, ALogP 4.68, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1
InChIKey: GUQAIXOPXQIGPX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 537.61, ALogP 4.56, HBA 7, HBD 1, PSA 105.67, QED 0.35
Compound (SMILES): COc1cc(F)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: VZFWOGVRKBWPKJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 4.67, HBA 6, HBD 0, PSA 70.42, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3cccc([N+](=O)[O-])c3)cc2-c2ccccc2)cc1
InChIKey: JTASBVPEDOWYBH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.49, ALogP 4.43, HBA 7, HBD 0, PSA 104.33, QED 0.31
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCN(C)CC3)n2)c1
InChIKey: CFXVMISMBBBSCO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 2.84, HBA 9, HBD 2, PSA 98.75, QED 0.59
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1C
InChIKey: WFQHVWNFYYLZHM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.82, ALogP 4.69, HBA 3, HBD 0, PSA 21.06, QED 0.43
Compound (SMILES): C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2-c2nnn(C)n2)cc1
InChIKey: OMBKLIDWTOUDSR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.93, ALogP 4.76, HBA 8, HBD 2, PSA 121.41, QED 0.38
Compound (SMILES): COc1ccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC
InChIKey: JRCSJLWBWPGQBW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.54, ALogP 4.54, HBA 7, HBD 0, PSA 79.65, QED 0.38
Compound (SMILES): C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2-c2nnnn2C)cc1
InChIKey: LDODQIRPEQMWDH-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Binding affinity to rabbit bradykinin B1 receptor
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 490.93, ALogP 4.76, HBA 8, HBD 2, PSA 121.41, QED 0.38
Compound (SMILES): COC(=O)c1ccc(C)cc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: HHMJLNAXDAMZDZ-GOSISDBHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human bradykinin B2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 5.18, HBA 6, HBD 2, PSA 104.11, QED 0.49
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: ALKZGOAMUXQFJR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 483.36, ALogP 5.87, HBA 6, HBD 2, PSA 104.11, QED 0.41
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: VNWXBCDASDHBCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.48, ALogP 4.08, HBA 6, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): CC#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: MCCITMGRZNGGGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.36, ALogP 3.04, HBA 2, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CCCCNC(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: XTLXOIBNXHXNBR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 244.29, ALogP 2.27, HBA 2, HBD 2, PSA 61.96, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: CXKKDMBQHWZSKG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 337.34, ALogP 2.88, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): CCc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: OGDYPAMKPQMHRN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 306.37, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): O=C(NCc1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: KSKJDFBKCIYONL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.21, ALogP 3.43, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): C#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DHZFLMFKNHLHJP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.33, ALogP 2.65, HBA 2, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CC(C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: PDMQYVHANUXWTR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 275.26, ALogP 1.78, HBA 4, HBD 2, PSA 105.1, QED 0.38
Compound (SMILES): CCCCNC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: FFNPFJOEAUFBBY-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 289.29, ALogP 2.18, HBA 4, HBD 2, PSA 105.1, QED 0.28
Compound (SMILES): Oc1noc(C2CCNCC2)c1C(Br)c1ccc2ccccc2c1
InChIKey: ONIHNTIPKYMTGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 387.28, ALogP 4.48, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: KLKHVLINJXRNBG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(OC)nc3)c(OC)cc2[nH]1
InChIKey: ADASGIIHCQJGMX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 342.36, ALogP 2.18, HBA 6, HBD 3, PSA 114.05, QED 0.65
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ncccc3F)c2[nH]1
InChIKey: ASLMIDYEWPPSGH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of aureus Escherichia coli DNA gyrase A2B2 using pBR322 plasmid DNA as substrate by coupled enzyme reaction assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.4, ALogP 3.97, HBA 4, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCNC(=O)c2ccccc2O)[C@H](O)[C@H](C)O1
InChIKey: XEXRSNKGQVJRPG-DKNGMFFESA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 692.67, ALogP 0.73, HBA 14, HBD 8, PSA 241.41, QED 0.09
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
InChIKey: ZONUJWGGPOQYBT-WIOUYFHVSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1223.34
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WRXCRVWEQSXNRB-OMRVPHBLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 654.85, ALogP 4.81, HBA 7, HBD 4, PSA 146.3, QED 0.19
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KVWCNGKGFOHNMO-NHMNHLDDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.77, ALogP 3.79, HBA 7, HBD 4, PSA 146.3, QED 0.24
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-SKKKGAJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JSRKDJOWXFCPQS-YFRBGRBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 688.87, ALogP 5.01, HBA 7, HBD 4, PSA 146.3, QED 0.15
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: OTPSFRILSIVLPQ-UUSJWDGRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 598.74, ALogP 3.4, HBA 7, HBD 4, PSA 146.3, QED 0.26
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: ZPHNHEZOFXLJAA-CXDXLJMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 626.8, ALogP 4.03, HBA 7, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: QZZXHXUCIUGVSR-XEXPGFJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 674.84, ALogP 4.62, HBA 7, HBD 4, PSA 146.3, QED 0.17
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: WNXCQTNKLOEILK-VEYUFSJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 592.78, ALogP 3.63, HBA 7, HBD 4, PSA 146.3, QED 0.24
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(CC(C)C)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: PFIYLBKREQQNAW-FPCALVHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 606.81, ALogP 3.88, HBA 7, HBD 4, PSA 146.3, QED 0.22
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: WRTIXIJPXNNIMM-DKEMSDPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 711.9, ALogP 3.93, HBA 8, HBD 5, PSA 175.4, QED 0.15
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: HMEXKVHGQGUAHM-SLXQPGMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 739.96, ALogP 4.56, HBA 8, HBD 5, PSA 175.4, QED 0.14
Compound (SMILES): CCc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: OGDYPAMKPQMHRN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.37, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): O=C(NCc1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: KSKJDFBKCIYONL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 357.21, ALogP 3.43, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): C#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DHZFLMFKNHLHJP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 302.33, ALogP 2.65, HBA 2, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CC(C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: PDMQYVHANUXWTR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 275.26, ALogP 1.78, HBA 4, HBD 2, PSA 105.1, QED 0.38
Compound (SMILES): CCCCNC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: FFNPFJOEAUFBBY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.29, ALogP 2.18, HBA 4, HBD 2, PSA 105.1, QED 0.28
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: KLKHVLINJXRNBG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ncccc3F)c2[nH]1
InChIKey: ASLMIDYEWPPSGH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.4, ALogP 3.97, HBA 4, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCNC(=O)c2ccccc2O)[C@H](O)[C@H](C)O1
InChIKey: XEXRSNKGQVJRPG-DKNGMFFESA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 692.67, ALogP 0.73, HBA 14, HBD 8, PSA 241.41, QED 0.09
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
InChIKey: ZONUJWGGPOQYBT-WIOUYFHVSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1223.34
Compound (SMILES): O=C(NCc1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: KSKJDFBKCIYONL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 357.21, ALogP 3.43, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): C#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DHZFLMFKNHLHJP-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 302.33, ALogP 2.65, HBA 2, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CC(C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: PDMQYVHANUXWTR-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.26, ALogP 1.78, HBA 4, HBD 2, PSA 105.1, QED 0.38
Compound (SMILES): CCCCNC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: FFNPFJOEAUFBBY-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 289.29, ALogP 2.18, HBA 4, HBD 2, PSA 105.1, QED 0.28
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCNC(=O)c2ccccc2O)[C@H](O)[C@H](C)O1
InChIKey: XEXRSNKGQVJRPG-DKNGMFFESA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 692.67, ALogP 0.73, HBA 14, HBD 8, PSA 241.41, QED 0.09
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
InChIKey: ZONUJWGGPOQYBT-WIOUYFHVSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1223.34
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: N+/K+ ATPase alpha-4/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta3 expressed in baculovirus infected Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: MCCITMGRZNGGGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.36, ALogP 3.04, HBA 2, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CCCCNC(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: XTLXOIBNXHXNBR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 244.29, ALogP 2.27, HBA 2, HBD 2, PSA 61.96, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: CXKKDMBQHWZSKG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 337.34, ALogP 2.88, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): CCc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: OGDYPAMKPQMHRN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 306.37, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.56