lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(F)c1)C(O)c1cccc(F)c1
InChIKey: AELVPDSJUJGTJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1)C(O)c1ccc(F)cc1
InChIKey: VGZHWXAFILGMSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1F)C(O)c1ccc(F)cc1F
InChIKey: MOZRQJUPHVESBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1c(F)cccc1F)C(O)c1c(F)cccc1F
InChIKey: JVCMBBUYARXRIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1ccc(F)c(F)c1)C(O)c1ccc(F)c(F)c1
InChIKey: VPCIITRKAXBIRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cccc(F)c1F)C(O)c1cccc(F)c1F
InChIKey: PYTAIIXDDDIUHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)ccc1F)C(O)c1cc(F)ccc1F
InChIKey: DMPZBXMNYCXAQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1)C(O)c1cc(F)cc(F)c1
InChIKey: RDAYGBPKZORYGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1F)C(O)c1cc(F)cc(F)c1F
InChIKey: FWTYPBLNNIDCIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1F)C(O)c1ccc(F)c(F)c1F
InChIKey: ICSVRGYUGLAIDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1cc(F)c(F)c(F)c1)C(O)c1cc(F)c(F)c(F)c1
InChIKey: BBOPAMQNZSQMGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C(O)c1ccc(C(F)(F)F)cc1
InChIKey: YXRXAFBHYVJYJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.24, ALogP 4.64, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)C(O)c1cccc(C(F)(F)F)c1
InChIKey: MQIGCVRNAYRHGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.24, ALogP 4.64, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(C(=O)c1ccccc1F)c1ccccc1F
InChIKey: UWQCHLREAXYCBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1cccc(F)c1)c1cccc(F)c1
InChIKey: NIOZEPOIIGVTTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1ccc(F)cc1F)c1ccc(F)cc1F
InChIKey: GMRRDQVLRFWXPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1c(F)cccc1F)c1c(F)cccc1F
InChIKey: ZQTHCEAXUHQYSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1
InChIKey: IBDJXLAQEHPROM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1cccc(F)c1F)c1cccc(F)c1F
InChIKey: LJRGNWLITYAYFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1cc(F)ccc1F)c1cc(F)ccc1F
InChIKey: IWSRHXHMXUIXCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1c(F)ccc(F)c1F)c1cc(F)cc(F)c1F
InChIKey: NHBDBTHCQQXYBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1cc(F)cc(F)c1F)c1cc(F)cc(F)c1F
InChIKey: KLUCLGJNULKHIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1ccc(F)c(F)c1F)c1ccc(F)c(F)c1F
InChIKey: PWUSEBWVFQBDEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: WHTKSZOXPDAVMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.23, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=C(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: XWTNELOXRFBDSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.23, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=C(C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: YDUWLXNCMCEQPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): O=C(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NJQCPAGMVUTFCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): O=C(C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: YOIAYYXMWTYUAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(Br)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: CKDALLRCYSNSRF-JKSUJKDBSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 516.4, ALogP 3.86, HBA 8, HBD 1, PSA 106.95, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: FZQMRWTUMFXQNY-ZWKOTPCHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity against adrenergic Alpha-1D receptor in rat thoracic aorta assessed as noradrenaline-induced response
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 451.53, ALogP 3.4, HBA 8, HBD 1, PSA 106.95, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@@H]3CCCC[C@@H]32)o1
InChIKey: YPZGDVOCTNSNRN-DLBZAZTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 467.53, ALogP 3.1, HBA 9, HBD 1, PSA 116.18, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C(C)=O)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: HDPKXGPZKXRUAV-ZWKOTPCHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 479.54, ALogP 3.3, HBA 9, HBD 1, PSA 124.02, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cccs4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: UIAXVFLURTXSJC-DLBZAZTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 453.57, ALogP 3.56, HBA 8, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc[nH]4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: YJXHORZMAAZIFY-ZWKOTPCHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1d receptor expressed in CHO cells
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.52, ALogP 2.83, HBA 7, HBD 2, PSA 109.6, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccn4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: WORVXKSIJZQWMH-RBUKOAKNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1d receptor expressed in CHO cells
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 448.53, ALogP 2.9, HBA 8, HBD 1, PSA 106.7, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccc4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: LHLZWQUFUNHDHT-VQTJNVASSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 447.54, ALogP 3.5, HBA 7, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RZZXLHCBXYDTOF-KPQYALRZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 495.58, ALogP -0.03, HBA 6, HBD 5, PSA 167.85, QED 0.31
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QYZCYYQLUANKGJ-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 378.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.48, ALogP 2.06, HBA 9, HBD 2, PSA 122.75, QED 0.44
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DUIPPPAQSCDKSG-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 109.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.52, ALogP 2.74, HBA 9, HBD 2, PSA 122.75, QED 0.32
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XRLIPUSFUDXFGS-RMKNXTFCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 545.57, ALogP 3.77, HBA 9, HBD 2, PSA 122.75, QED 0.27
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccc(F)c(F)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CCIOQSAJAUYKQV-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 111.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 563.56, ALogP 3.91, HBA 9, HBD 2, PSA 122.75, QED 0.26
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OZJNFEMRGXMBKA-DHZHZOJOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 527.58, ALogP 3.63, HBA 9, HBD 2, PSA 122.75, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccn4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QVVKYQOIYUSEGU-VQHVLOKHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 528.57, ALogP 3.03, HBA 10, HBD 2, PSA 135.64, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(Cl)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CYNKFMRSHNIJPN-RMKNXTFCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.03, ALogP 4.29, HBA 9, HBD 2, PSA 122.75, QED 0.26
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccs4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NZFPJFMKRLAGLA-VMPITWQZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 533.61, ALogP 3.69, HBA 10, HBD 2, PSA 122.75, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(OC)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: SULRERSGIWVFEH-JXMROGBWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 371.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 557.61, ALogP 3.64, HBA 10, HBD 2, PSA 131.98, QED 0.25
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(C)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: FWQHTPQAWDKGBW-JXMROGBWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 541.61, ALogP 3.94, HBA 9, HBD 2, PSA 122.75, QED 0.27
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1
InChIKey: SLZOGARBQLIHCR-ONEGZZNKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 4389 nM (pChEMBL 5.360000133514404)
Descriptors: MW 444.31, ALogP 4.33, HBA 5, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(OC)c4)=CC3=O)c2cc1OC
InChIKey: ASOPRZPYNIPJKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in presence of 1 uM ATP
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.5, ALogP 3.22, HBA 10, HBD 1, PSA 118.1, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)c2cc1OC
InChIKey: TXBSQQYNCZSLPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 366.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.47, ALogP 3.21, HBA 9, HBD 1, PSA 108.87, QED 0.36
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=CC3=O)c2cc1OC
InChIKey: FFURJOHMJXGVNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 256.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 479.46, ALogP 3.35, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
InChIKey: LUNFWPKHPVTQAR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 expressed in insect microsome after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.61, ALogP 4.41, HBA 6, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4ccccc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIKey: LYPHFRXCVAZTEC-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect microsome after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 601.71, ALogP 6.08, HBA 7, HBD 2, PSA 96.03, QED 0.21
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIKey: KFUYKTYUJHLOPQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 661.76, ALogP 6.1, HBA 9, HBD 2, PSA 114.49, QED 0.17
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2
InChIKey: ZRJBHWIHUMBLCN-YQEJDHNASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 242.32, ALogP 2, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
InChIKey: YYWGABLTRMRUIT-HWWQOWPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 256.35, ALogP 2.09, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCOCC4)ccc2-3)cc1
InChIKey: RBWGJLYQRAOHKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.43, ALogP 3.18, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(CN5CCC(O)CC5)ccc3-4)cc2)cc1
InChIKey: CTVYVVBTBHTZBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of G2/M cell population in human H1299 cells by FACS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 4.98, HBA 4, HBD 3, PSA 72.38, QED 0.37
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(CN[C@H]5CC[C@H](O)CC5)ccc3-4)cc2)cc1
InChIKey: OWEWWKZBRPUVAP-ALOJWSFFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of G2/M cell population in human H1299 cells by FACS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 5.41, HBA 4, HBD 4, PSA 81.17, QED 0.29
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: VKPCXCHYSBVEMW-HCGLCNNCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of G2/M cell population in human H1299 cells by FACS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 5.05, HBA 4, HBD 4, PSA 98.24, QED 0.3
Compound (SMILES): O=C(NCc1ccncc1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: FTEBJMPQIWYFGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of G2/M cell population in human H1299 cells by FACS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 5.35, HBA 4, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): O=C(c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2)N1CCC(O)CC1
InChIKey: ROMVJPWTULAPJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of G2/M cell population in human H1299 cells by FACS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 4.62, HBA 4, HBD 3, PSA 89.45, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)P(=O)(O)CC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: VTXVJJPVSDWYLH-ZHYMVPAZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 970.02, ALogP 0.37, HBA 12, HBD 12, PSA 387.12, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: CFIWWTUUSMMDDA-IQRKPKHNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 936.07, ALogP -0.11, HBA 12, HBD 12, PSA 370.05, QED 0.05
Compound (SMILES): COc1ccc(CC(=O)c2ccc(O)cc2O)cc1
InChIKey: XHBZOAYMBBUURD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 258.27, ALogP 2.53, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2c(O)c(O)ccc12
InChIKey: BMZFZTMWBCFKSS-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: OQGLRMIBYLADSW-RRMPHLOHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ovary membrane
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 353.54, ALogP 4.35, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
InChIKey: HEIQNYAVPBPIJD-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ovary membrane
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 367.56, ALogP 4.74, HBA 4, HBD 1, PSA 42.15, QED 0.83
Compound (SMILES): O=c1[nH]c2cc3c(cc2o1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC2
InChIKey: PSLNEDDFOIXXGT-DKZVUGQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 352.48, ALogP 3.98, HBA 3, HBD 1, PSA 49.24, QED 0.89
Compound (SMILES): NC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: HEUGOTHWUMOSSR-FBBABVLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.48, ALogP 3.65, HBA 2, HBD 2, PSA 58.36, QED 0.88
Compound (SMILES): NC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: UYFRBZFZZCVVGT-CZTZKLFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.51, ALogP 4.04, HBA 2, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: NXVBILHYMWWGLP-CZTZKLFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.51, ALogP 3.91, HBA 2, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: URMRSPJBIISGIL-XKCSPQBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 367.54, ALogP 4.3, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta1 integrin receptor in HEK293 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-INIZCTEOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta1 integrin receptor in HEK293 cells after 4 hrs using p-nitrophenyl phosphate by colorimetry
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Solid Phase Receptor Assay (SPRA) for alpha5beta1 Function: Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+ buffer. Recombinant human integrin α5β1 (R&D Systems, 3230-A5) was diluted to 0.1 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and then 50 μL added to empty wells of the washed fibronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-α5 antibody (R&D Systems, BAF1864) at 0.5 μg/mL in TBS+/0.1% BSA were added and the plate covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of room temperature TMB substrate (Sigma, T444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): O=c1ccc2c(O)c3ccoc3cc2o1
InChIKey: GIJHDGJRTUSBJR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 202.16, ALogP 2.24, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: NWNRPXAZPNUBGV-CNYBTUBUSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-Xl
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.36, ALogP 4.35, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C
InChIKey: SIIICDNNMDMWCI-KBXIAJHMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: XRGOEISCAQSORF-GHMZBOCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 302.2, ALogP 3.2, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccccc1
InChIKey: WMVXAQQBRYETCJ-CHWSQXEVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.31, ALogP 1.89, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccccc1
InChIKey: WMVXAQQBRYETCJ-QWHCGFSZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 233.31, ALogP 1.89, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(I)cc1
InChIKey: MXCAKGCIGZRYGJ-QWHCGFSZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 359.21, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(c2ccc3ccccc3c2)CCNC1
InChIKey: XYPXWICAIAFXBP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCNC1
InChIKey: GKCCZGXUGNBNGL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.18, ALogP 3.3, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(c2cccc([N+](=O)[O-])c2)CCNC1
InChIKey: SDIRDYYWJCYZFU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 1.9, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: ZKDZVMXERDGTGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 271.14, ALogP 4.1, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CCC1
InChIKey: QGGSNXQBFWAFCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 252.31, ALogP 3.95, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCCC1
InChIKey: BQCMCDRDLYXGDO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.17, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CCCC1
InChIKey: BLAXQDSTBRMZPC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 266.34, ALogP 4.34, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JCGZOWXIYHYCOD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 299.2, ALogP 4.88, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): NC(C(=O)O)[C@H]1[C@H](c2ccccc2)[C@@H]1P(=O)(O)O
InChIKey: DLDXPEVIBANPLO-WPXGONGXSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]L-AP4 from rat recombinant mGluR4 expressed in BHK cells by SPA assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 271.21, ALogP 0.36, HBA 3, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CCCCC1
InChIKey: KLBBBQNCHMPXRI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 264.75, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2cccc(Cl)c2)CCCCC1
InChIKey: JINIYXOBIKXUET-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 264.75, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): NC(C(=O)O)[C@H]1C[C@@H]1P(=O)(O)O
InChIKey: KZOMBNQLBSHMFV-LPGMDIISSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]L-AP4 from rat recombinant mGluR4 expressed in BHK cells by SPA assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 195.11, ALogP -1.04, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: FDYWMYJFNNYCEI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 306.4, ALogP 5.24, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C(O)Cc1c[nH]c2ccc(O)cc12
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 191.19, ALogP 1.5, HBA 2, HBD 3, PSA 73.32, QED 0.67
Compound (SMILES): CCOC(=O)Cc1c[nH]c2ccccc12
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.24, ALogP 2.27, HBA 2, HBD 1, PSA 42.09, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XNOPRXBHLZRZKH-DSZYJQQASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1007.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GJHLANNXTOQRKG-FGTHJCBLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1069.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GJHLANNXTOQRKG-VLMAQVDPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1069.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GTYWGUNQAMYZPF-QPLNMOKZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 992.19, ALogP -2.55, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BEKGLOSGJVQNHG-JSRVRBLWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1054.26
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: XCBFBYRYXJOIRC-SXXMFYQFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 1082.32
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N3Cc4ccccc4C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: XCBFBYRYXJOIRC-ABNDKVESSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1082.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XUBVKHIPJRETSS-DKIMLUQUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of N-terminal His tagged recombinant human XIAP-BIR3 domain (253 to 347 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 15 mins by DELFIA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.52, ALogP 0.28, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
InChIKey: YARBOBGBIYUVQB-YTFOTSKYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of GST-tagged XIAP BIR3 domain (unknown origin)-biotinylated Smac 7-mer peptide interaction by fluorescent microvolume assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 398.5, ALogP 0.08, HBA 5, HBD 4, PSA 141.83, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: XJXVGGUMZPQFHT-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 286.72, ALogP 4.11, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc2oc(-c3ccccc3)nc2c1
InChIKey: PBRISAFILDFQFS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.22, ALogP 3.4, HBA 4, HBD 0, PSA 69.17, QED 0.51
Compound (SMILES): Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIKey: PZHBCHHGPFRDTL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 255.23, ALogP 2.99, HBA 5, HBD 1, PSA 95.19, QED 0.43
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: TZIJEHNHNLJSSH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.31, ALogP 3.14, HBA 4, HBD 1, PSA 55.29, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3cc(C)ccc3o2)cc1
InChIKey: RETREZSKHMFVCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.28, ALogP 4.11, HBA 2, HBD 0, PSA 26.03, QED 0.62
Compound (SMILES): Nc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: IQYADSABMIDDAV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): COc1cc(C)c2[nH]cc(CCNC(C)=O)c2c1
InChIKey: UIFGNUAKYFTKEG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 246.31, ALogP 2.16, HBA 2, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): CCC(=O)NCCc1c[nH]c2c(C)cc(OC)cc12
InChIKey: NNMIRFWFPXYTHO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 260.34, ALogP 2.55, HBA 2, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): CCCC(=O)NCCc1c[nH]c2c(C)cc(OC)cc12
InChIKey: KNBHYERXCSUCDJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 274.36, ALogP 2.94, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): COc1cc(C)c2c(c1)c(CCNC(C)=O)cn2C
InChIKey: QUPBATMCRZDEBU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 260.34, ALogP 2.17, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CCC(=O)NCCc1cn(C)c2c(C)cc(OC)cc12
InChIKey: CEODAXGMKGFRFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 274.36, ALogP 2.56, HBA 3, HBD 1, PSA 43.26, QED 0.91