lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: BGJXZMTXHJZKQW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 632.63, ALogP 6.99, HBA 5, HBD 2, PSA 70.67, QED 0.2
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])c(OC)c1
InChIKey: JZZFZRDYRSUWCU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 638.77, ALogP 5.6, HBA 8, HBD 2, PSA 123.04, QED 0.12
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1
InChIKey: WQVIAEDJVNDIOB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 613.8, ALogP 6.84, HBA 5, HBD 2, PSA 70.67, QED 0.16
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: AYMBGUWKCGBISU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 567.09, ALogP 5.04, HBA 7, HBD 2, PSA 113.81, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: ABXPWBXTSHZRFJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 594.71, ALogP 5.2, HBA 7, HBD 2, PSA 113.81, QED 0.2
Compound (SMILES): NCCc1c[nH]c2ccncc12
InChIKey: MPGWXKYGIDJLQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from Homo sapiens (human) 5-HT6 receptor expressed in Homo sapiens (human) HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 161.21, ALogP 1.06, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CN(C)CCc1c[nH]c2ccncc12
InChIKey: QQRZEUWHGIIAAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from Homo sapiens (human) 5-HT6 receptor expressed in Homo sapiens (human) HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 189.26, ALogP 1.67, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccncc12
InChIKey: GLIKXGUKJACLEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from Homo sapiens (human) 5-HT6 receptor expressed in Homo sapiens (human) HEK293 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 329.43, ALogP 2.38, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccncc12
InChIKey: OFUOYOQGXXXBHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from Homo sapiens (human) 5-HT6 receptor expressed in Homo sapiens (human) HEK293 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 287.34, ALogP 2.16, HBA 5, HBD 1, PSA 77.98, QED 0.73
Compound (SMILES): NCCc1c(-c2ccccc2)[nH]c2ccncc12
InChIKey: RDJXCVFVJCRJDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from Homo sapiens (human) 5-HT6 receptor expressed in Homo sapiens (human) HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 237.31, ALogP 2.73, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): CN(C)CCc1c(-c2ccccc2)[nH]c2ccncc12
InChIKey: GRZMIEOCEFYZTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from Homo sapiens (human) 5-HT6 receptor expressed in Homo sapiens (human) HEK293 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 265.36, ALogP 3.33, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): CCc1[nH]c2ccncc2c1CCN
InChIKey: MQLGWXQXEYRQPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from Homo sapiens (human) 5-HT6 receptor expressed in Homo sapiens (human) HEK293 cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 189.26, ALogP 1.63, HBA 2, HBD 2, PSA 54.7, QED 0.77
Compound (SMILES): CCc1[nH]c2ccncc2c1CCN(C)C
InChIKey: SSAOUZNKJBUKRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from Homo sapiens (human) 5-HT6 receptor expressed in Homo sapiens (human) HEK293 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 217.32, ALogP 2.23, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): CC1SC(c2ccc(S(C)(=O)=O)cc2)N(Cc2ccccc2)C1=O
InChIKey: NLQDMVIWLORNET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: Inhibition of Bos taurus (bovine) COX-2 by Chemoiluminescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.49, ALogP 3.25, HBA 4, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: TZHVQEQCPJGUKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: Inhibition of Bos taurus (bovine) COX-2 by Chemoiluminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 347.46, ALogP 2.86, HBA 4, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): CC1OC(c2ccc(S(C)(=O)=O)cc2)N(Cc2ccccc2)C1=O
InChIKey: WXGTUKOVZBLJQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: Inhibition of Bos taurus (bovine) COX-2 by Chemoiluminescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 345.42, ALogP 2.54, HBA 4, HBD 0, PSA 63.68, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2OCC(=O)N2Cc2ccccc2)cc1
InChIKey: JBTXKNFEDYAWGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: Inhibition of Bos taurus (bovine) COX-2 by Chemoiluminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.39, ALogP 2.15, HBA 4, HBD 0, PSA 63.68, QED 0.86
Compound (SMILES): O=c1c(O)cccc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
InChIKey: SPQGLWVRJNKSPU-FOIQADDNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of NLWAAQRYGRELRRMSD-K(FITC)-FVD from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 384.34, ALogP 1.77, HBA 8, HBD 6, PSA 147.68, QED 0.35
Compound (SMILES): CCOc1ccc2c(c1)c(C[C@H](C)N)c1n2CCC1
InChIKey: QCPKALQXQKTTQB-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at Homo sapiens (human) 5-HT2C receptor assessed as 5-HT-induced calcium mobilization by cell based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 258.36, ALogP 2.88, HBA 3, HBD 1, PSA 40.18, QED 0.92
Compound (SMILES): CC(Oc1cncc(N2CCNCC2)n1)c1cccc(F)c1
InChIKey: VIVXNAQRWKTJPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to Homo sapiens (human) 5-HT2C receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 302.35, ALogP 2.17, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): Clc1ccc(-c2ccc(-c3cc4c5c(c3)[C@@H]3CNC[C@@H]3N5CCCS4)cc2)c(Cl)c1
InChIKey: RYNJXSBUOGZZFP-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at Homo sapiens (human) 5-HT2C receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.44, ALogP 6.7, HBA 3, HBD 1, PSA 15.27, QED 0.47
Compound (SMILES): C1CC2CNCCN3C2C(C1)[C@H]1CCC[C@H]13
InChIKey: QBXWFBUGZQGGDY-MVYYYWNGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at Homo sapiens (human) 5-HT2C receptor
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 220.36, ALogP 1.86, HBA 2, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): Cc1c2n(c3c(C)c(Cl)ccc13)C(C)NCC2
InChIKey: XRPHATNTVIIJKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at Homo sapiens (human) 5-HT2C receptor assessed as calcium mobilization by cell based assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 248.76, ALogP 3.58, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): O=c1sc(Nc2cccc(C(F)(F)F)c2)nc2[nH]ncc12
InChIKey: BWNPSDQNMDMGJQ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 33189.45 nM (pChEMBL 4.480000019073486)
Descriptors: MW 312.28, ALogP 3.14, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1sc(Nc2ccc(Br)cc2)nc2[nH]ncc12
InChIKey: HBRXTNRMKOFFHA-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 28510.18 nM (pChEMBL 4.539999961853027)
Descriptors: MW 323.18, ALogP 2.89, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1sc(Nc2ccc(Cl)cc2)nc2[nH]ncc12
InChIKey: GSVRKOTZZJGIEX-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 38459.18 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.72, ALogP 2.78, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1sc(Nc2cccc(Cl)c2)nc2[nH]ncc12
InChIKey: KOPHHOYHLXKSJI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 47973.34 nM (pChEMBL 4.320000171661377)
Descriptors: MW 278.72, ALogP 2.78, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1sc(Nc2ccccc2Cl)nc2[nH]ncc12
InChIKey: JXNUYZPBHARKFM-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 47752.93 nM (pChEMBL 4.320000171661377)
Descriptors: MW 278.72, ALogP 2.78, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1sc(NCc2ccccc2)nc2[nH]ncc12
InChIKey: HEKBVKQVBGOLQN-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 258.31, ALogP 1.99, HBA 5, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=c1sc(NC2CCCCC2)nc2[nH]ncc12
InChIKey: MAOMEXJLKRUVDP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 250.33, ALogP 2.12, HBA 5, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3[nH]ncc3c(=S)s2)c1
InChIKey: DFRGBNARIKHBBH-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 328.34, ALogP 4.51, HBA 5, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): S=c1sc(Nc2ccc(Br)cc2)nc2[nH]ncc12
InChIKey: IVIYXRQJQTVGSH-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 339.24, ALogP 4.25, HBA 5, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): S=c1sc(Nc2ccc(Cl)cc2)nc2[nH]ncc12
InChIKey: AIUSAKAQEJOSHE-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 294.79, ALogP 4.15, HBA 5, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): S=c1sc(Nc2cccc(Cl)c2)nc2[nH]ncc12
InChIKey: AIPLSADIDLTQGA-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 294.79, ALogP 4.15, HBA 5, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): S=c1sc(Nc2ccccc2Cl)nc2[nH]ncc12
InChIKey: SWTSRIUDHQVORQ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 294.79, ALogP 4.15, HBA 5, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): CCNc1nc2[nH]ncc2c(=S)s1
InChIKey: UBZNGSQPJUTNAU-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 212.3, ALogP 2.18, HBA 5, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CCCCNc1nc2[nH]ncc2c(=S)s1
InChIKey: AGOJJPWEBZAKIE-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 240.36, ALogP 2.96, HBA 5, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): S=c1sc(NCc2ccccc2)nc2[nH]ncc12
InChIKey: IZOKCGBFUDFHDW-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.37, ALogP 3.36, HBA 5, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): S=c1sc(NC2CCCCC2)nc2[nH]ncc12
InChIKey: XQTDWDZGSPBOIW-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 266.4, ALogP 3.49, HBA 5, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: LBUJBVTUEAMMBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.5, ALogP 5.54, HBA 6, HBD 0, PSA 72.91, QED 0.22
Compound (SMILES): CCOP(=O)(OCC)SCCCSP(=O)(OCC)OCC
InChIKey: PZDOWCZNZUHZRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 380.41, ALogP 5.21, HBA 8, HBD 0, PSA 71.06, QED 0.3
Compound (SMILES): O=P(O)(O)C(Nc1cccc(Cl)c1Cl)P(=O)(O)O
InChIKey: MHZIAHXWTPYINE-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1cc(Cl)ccc1Cl)P(=O)(O)O
InChIKey: VLVPKMQLPUGWRC-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1c(Cl)cccc1Cl)P(=O)(O)O
InChIKey: KGPZOMGTNDRRAI-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): Cc1cc(C)cc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: CYEJULOSUMIQTQ-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 295.17, ALogP 1.35, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCSP(=O)(OCC)OCC
InChIKey: VUEPZCBFZYCVMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 422.49, ALogP 6.38, HBA 8, HBD 0, PSA 71.06, QED 0.2
Compound (SMILES): CCOP(=O)(OCC)SCCCCN1C(=O)c2ccccc2C1=O
InChIKey: ZCPLATPMENEVQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.98, HBA 6, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: BGOCFQMFHYPMOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 399.45, ALogP 4.76, HBA 6, HBD 0, PSA 72.91, QED 0.29
Compound (SMILES): CCOP(=O)(OCC)SCCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: YRRSROCUIGCSJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P07140
Assay: Inhibition of acetylcholinesterase in Drosophila melanogaster brain by Ellman's method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 413.48, ALogP 5.15, HBA 6, HBD 0, PSA 72.91, QED 0.25
Compound (SMILES): CC(C)N(C(=O)SC/C(Cl)=C/Cl)C(C)C
InChIKey: SPANOECCGNXGNR-UITAMQMPSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of Spinacia oleracea (spinach) photosystem II assessed as electron flow from H20 to PDOX after 1 hr by polarographically
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 270.23, ALogP 4.28, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CCN=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C
InChIKey: JZFNKAMRJSGWIF-QOPGFCJXSA-N
Target: Delta(14)-sterol reductase (SINGLE PROTEIN), Zea mays
UniProt: B4FS76
Assay: Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using delta 8,14-cholestadienol as substrate after 90 min by GC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.67, ALogP 7.13, HBA 2, HBD 1, PSA 32.59, QED 0.48
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: WGLCKRKVHNBWOJ-YOSHQONOSA-N
Target: Delta(14)-sterol reductase (SINGLE PROTEIN), Zea mays
UniProt: B4FS76
Assay: Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using delta 8,14-cholestadienol as substrate after 90 min by GC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 371.61, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1ccc(C2=NOC(n3ccnc3)C2)c(OC)c1
InChIKey: WQCNCOHQAANCIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 273.29, ALogP 2.22, HBA 6, HBD 0, PSA 57.87, QED 0.86
Compound (SMILES): CC(=O)Oc1ccc(C2=NOC(c3ccccc3)C2)c(OC(C)=O)c1
InChIKey: SRINGCYAKWTOIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 339.35, ALogP 3.4, HBA 6, HBD 0, PSA 74.19, QED 0.63
Compound (SMILES): COc1c(C2=NOC(c3ccccc3)C2)ccc2c1C=CC(C)(C)O2
InChIKey: FOPBKSWBMQBQPU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 335.4, ALogP 4.75, HBA 4, HBD 0, PSA 40.05, QED 0.81
Compound (SMILES): COc1ccc(C2CC(c3ccc4c(c3OC)C=CC(C)(C)O4)=NO2)cc1
InChIKey: LNLOREVTGJHTNX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 365.43, ALogP 4.75, HBA 5, HBD 0, PSA 49.28, QED 0.78
Compound (SMILES): COc1c(C2=NOC(c3ccccn3)C2)ccc2c1C=CC(C)(C)O2
InChIKey: INEYUUJBBZUMOQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 336.39, ALogP 4.14, HBA 5, HBD 0, PSA 52.94, QED 0.85
Compound (SMILES): COc1ccc(C2=NOC(c3ccccc3)C2)c(OC)c1
InChIKey: ZDEMRQKBGVNXSE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 283.33, ALogP 3.57, HBA 4, HBD 0, PSA 40.05, QED 0.86
Compound (SMILES): COc1ccc(C2CC(c3ccc(OC)cc3OC)=NO2)cc1
InChIKey: COPFXRSZAMNVNM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 313.35, ALogP 3.58, HBA 5, HBD 0, PSA 49.28, QED 0.85
Compound (SMILES): C[n+]1cccc2cc(Nc3nc(N)nc(Nc4ccc5c(ccc[n+]5C)c4)n3)ccc21
InChIKey: ULWQHGARHKFHHF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.49, ALogP 2.9, HBA 6, HBD 3, PSA 96.51, QED 0.39
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(N(C)C)c3c2)nc(Nc2ccc3nc(C)cc(N(C)C)c3c2)n1
InChIKey: FDRXMTCRANOCGZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 525.69, ALogP 5.93, HBA 10, HBD 2, PSA 94.99, QED 0.25
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O
InChIKey: OQODMGVZUIJSIJ-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 369.4, ALogP 3.69, HBA 6, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: ZXXVENFPNGUFKS-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 339.37, ALogP 3.47, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O
InChIKey: XSSADKPLSGFAEH-MDWZMJQESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 313.33, ALogP 2.96, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc(O)c2)S1
InChIKey: IKLKVFXCODJJRX-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2cccc(O)c2)C1=O
InChIKey: QNAPHRSOOOFUQV-WEVVVXLNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 279.27, ALogP 1.51, HBA 5, HBD 2, PSA 94.91, QED 0.81
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O
InChIKey: MQXAKQCBYIQNQF-UXBLZVDNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 293.3, ALogP 1.6, HBA 6, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O
InChIKey: LDSAGOKBOKCGGG-WEVVVXLNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 279.27, ALogP 1.51, HBA 5, HBD 2, PSA 94.91, QED 0.81
Compound (SMILES): O=C(O)/C=C/CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O
InChIKey: ZIPYNFLCSAMPBV-ZSZCRNLOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 305.31, ALogP 2.07, HBA 5, HBD 2, PSA 94.91, QED 0.83
Compound (SMILES): Nc1cccc(/C=C2/SC(=O)NC2=O)c1
InChIKey: ZWAIOPUKCAXPQM-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 220.25, ALogP 1.59, HBA 4, HBD 2, PSA 72.19, QED 0.56
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2cccc(N)c2)C1=O
InChIKey: FZQXMGHTFOKTDP-UXBLZVDNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 292.32, ALogP 1.48, HBA 6, HBD 1, PSA 89.7, QED 0.52
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
InChIKey: DEZJLIXJXQEJDP-WEVVVXLNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 308.27, ALogP 1.72, HBA 6, HBD 1, PSA 117.82, QED 0.51
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: GGSDCOASHFUHDF-WEVVVXLNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 308.27, ALogP 1.72, HBA 6, HBD 1, PSA 117.82, QED 0.51
Compound (SMILES): CN(C)CCCNc1nc2ccccc2c2[nH]c3c4cc([N+](=O)[O-])ccc4ccc3c12
InChIKey: VENNTGMAZAZSJZ-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Tested for inhibitory activity against Taq DNA polymerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.48, ALogP 5.29, HBA 5, HBD 2, PSA 87.09, QED 0.22
Compound (SMILES): CC1SC(c2ccc(S(C)(=O)=O)cc2)N(Cc2ccccc2)C1=O
InChIKey: NLQDMVIWLORNET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of Bos taurus (bovine) COX-1 by Chemoiluminescence assay
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 361.49, ALogP 3.25, HBA 4, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: TZHVQEQCPJGUKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of Bos taurus (bovine) COX-1 by Chemoiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.46, ALogP 2.86, HBA 4, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): CC1OC(c2ccc(S(C)(=O)=O)cc2)N(Cc2ccccc2)C1=O
InChIKey: WXGTUKOVZBLJQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of Bos taurus (bovine) COX-1 by Chemoiluminescence assay
Measurement: IC50 = 85900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 345.42, ALogP 2.54, HBA 4, HBD 0, PSA 63.68, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2OCC(=O)N2Cc2ccccc2)cc1
InChIKey: JBTXKNFEDYAWGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of Bos taurus (bovine) COX-1 by Chemoiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.39, ALogP 2.15, HBA 4, HBD 0, PSA 63.68, QED 0.86
Compound (SMILES): Cc1cc(C)cc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: CYEJULOSUMIQTQ-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Un-competitive inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using ATP as substrate Lineweaver-Burk plot analysis
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 295.17, ALogP 1.35, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): Cc1cc(C)cc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: CYEJULOSUMIQTQ-UHFFFAOYSA-N
Target: Glutamine synthetase, chloroplastic (SINGLE PROTEIN), Zea mays
UniProt: P25462
Assay: Non-competitive inhibition of Zea mays cv. Jeff( maize) leaf glutamine synthetase using L-glutamate as substrate Lineweaver-Burk plot analysis
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 295.17, ALogP 1.35, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccco1.[Na+]
InChIKey: WVXGZFHJBBOPRF-UHFFFAOYSA-M
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Pisum sativum
UniProt: P52902
Assay: Inhibition of Pisum sativum (pea) PDHc by spectrophotometric assay
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 395.13, ALogP 4.04, HBA 6, HBD 1, PSA 95.2, QED 0.56
Compound (SMILES): COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccco1
InChIKey: IEQFSNFNURWUPF-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Pisum sativum
UniProt: P52902
Assay: Inhibition of Pisum sativum (pea) PDHc by spectrophotometric assay
Measurement: IC50 = 28250 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.16, ALogP 4.69, HBA 7, HBD 0, PSA 84.2, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=O)NCCNC[C@H](O)COc2cccc(F)c2C#N)cc1
InChIKey: RKTHBJGNWPJWCV-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.45, ALogP 2.25, HBA 6, HBD 4, PSA 115.64, QED 0.42
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCF)nc1
InChIKey: JEECOISCSCQYPO-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 417.44, ALogP 1.45, HBA 7, HBD 4, PSA 128.53, QED 0.38
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(F)nc1
InChIKey: SWCGVTNVCPDFQZ-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 373.39, ALogP 1.24, HBA 6, HBD 4, PSA 119.3, QED 0.39
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(I)nc1
InChIKey: URUALXCCJRUDGI-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 481.29, ALogP 1.71, HBA 6, HBD 4, PSA 119.3, QED 0.25
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(Br)nc1
InChIKey: PWBWWNRLFPJZQY-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 434.29, ALogP 1.87, HBA 6, HBD 4, PSA 119.3, QED 0.35
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1cnc(Br)cn1
InChIKey: OWLRIBBEFTWDIB-ZDUSSCGKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 435.28, ALogP 1.26, HBA 7, HBD 4, PSA 132.19, QED 0.44
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1nccs1
InChIKey: GJXMMEVVMADPSO-ZDUSSCGKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.43, ALogP 1.17, HBA 7, HBD 4, PSA 119.3, QED 0.5
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1nnn(CCF)n1
InChIKey: LXFYBZNDZHSJIX-ZDUSSCGKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.4, ALogP -0.33, HBA 9, HBD 4, PSA 150.01, QED 0.38
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)NC1CCN(CCF)CC1
InChIKey: NWOUZADJOIRGNA-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 407.49, ALogP 0.62, HBA 6, HBD 4, PSA 109.65, QED 0.4
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)N1CCOCC1
InChIKey: QHOSZNJURNPSNF-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.4, ALogP -0.07, HBA 6, HBD 3, PSA 106.85, QED 0.57
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)c1ccc(F)nc1
InChIKey: HSPHLTDMRRBUMK-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.37, ALogP 0.85, HBA 6, HBD 3, PSA 107.27, QED 0.45
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCCC(=O)Nc1ccc(F)nc1
InChIKey: BLKDPJDRWLQIMU-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.4, ALogP 1.84, HBA 6, HBD 3, PSA 107.27, QED 0.43
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccc(F)cc1
InChIKey: GFQKJDNHVRZRQO-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 371.41, ALogP 1.39, HBA 5, HBD 3, PSA 94.38, QED 0.55
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNS(=O)(=O)c1ccccc1F
InChIKey: DORAZZVUKABQAL-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.44, ALogP 1.01, HBA 6, HBD 3, PSA 111.45, QED 0.52
Compound (SMILES): N#Cc1ncccc1Cn1ccnc1
InChIKey: SRJGIPQKULJJRH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 184.2, ALogP 1.2, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): Brc1ccc(Cn2ccnc2)cn1
InChIKey: RMVSKVIWDJAADC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 238.09, ALogP 2.09, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): Brc1ncccc1Cn1ccnc1
InChIKey: YTKQMHFKNFYQRF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 238.09, ALogP 2.09, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): Clc1ncc(Cn2ccnc2)cc1Br
InChIKey: QHUNWISICRWPTM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 272.53, ALogP 2.74, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): Fc1ccccc1-c1ccc(Cn2ccnc2)cn1
InChIKey: DSMQGRPUCULHMD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 253.28, ALogP 3.13, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Fc1cccc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: WXPISIXWGZJUSW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 253.28, ALogP 3.13, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Oc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1F
InChIKey: HBUHLNNLQYRDAT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 269.28, ALogP 2.84, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Nc1ccccc1-c1ccc(Cn2ccnc2)cn1
InChIKey: OSJXTEGBCDXXFZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 250.31, ALogP 2.58, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): Nc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: NORMKPYQLMCDNE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 250.31, ALogP 2.58, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1N
InChIKey: QBKHQFWUGYDJIC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 264.33, ALogP 2.88, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: FLZCOZXEATXACZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: WKZNGSVGQIKFBV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): O=Cc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: KJHHDVVQRSCQFR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 263.3, ALogP 2.81, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): c1ccc(N(c2ccccc2)c2ccc(-c3ccc(Cn4ccnc4)cn3)cc2)cc1
InChIKey: WRBQZTNJBFTNGV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.5, ALogP 6.46, HBA 4, HBD 0, PSA 33.95, QED 0.33
Compound (SMILES): c1ccc2c(-c3ccc(Cn4ccnc4)cn3)cccc2c1
InChIKey: VPZKFGQLDBPGEV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1ccc2cc(-c3ccc(Cn4ccnc4)cn3)ccc2c1
InChIKey: LRTLFSHCMRWKGY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)cnc2-c2ccccc2)cc1
InChIKey: VOUNNULXUYBOJJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 311.39, ALogP 4.66, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1cncc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: AILVDOWAXGVJGR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7