lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(N)cc1
InChIKey: BZORFPDSXLZWJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 136.2, ALogP 1.33, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): COc1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: OEPKGOMILUXZKW-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: NYIDPSGGLMYASF-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DRASKOGBHVFRNI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 479.54, ALogP 2.3, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)CC1SCc1ccccn1)c1ccccc1
InChIKey: HOPRIRGXAOEBRS-PYUWXLGESA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.46, ALogP 3.73, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: JMACYTYQRXICAC-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(CC(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IHRLDLKQHZGWQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 505.62, ALogP 3.49, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): O=C1CC(SCc2ccccn2)N1C(=O)N[C@H](CO)c1ccccc1
InChIKey: IRZVPGLYRJGEBO-LDCVWXEPSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 357.44, ALogP 2.32, HBA 5, HBD 2, PSA 82.53, QED 0.78
Compound (SMILES): O=C1CC(SCc2ccccn2)N1C(=O)NCCOCc1ccccc1
InChIKey: RBBFEHDURWQNNN-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.46, ALogP 2.8, HBA 5, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccc(CC(=O)OC(C)(C)C)cc1)c1ccccc1
InChIKey: AOYCZXQJMYSZSX-PLEWWHCXSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 454.59, ALogP 4.83, HBA 5, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: IEUDFLVLULWXJM-ZEQRLZLVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 383.5, ALogP 5.61, HBA 2, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): COc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: WVYZLMJSNLVPPG-QZTJIDSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@H]3c3cc(Cl)ccc32)cc1
InChIKey: AYPHLNYJPXDWTG-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)[C@@H](C)[C@@H]1SCc1ccccn1)c1ccccc1
InChIKey: YJXLFWWMHXAZHE-BJZITVGISA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.49, ALogP 3.98, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCCC3c3cc(Cl)ccc32)c1
InChIKey: HZLIZTZPUBOXCK-ZENAZSQFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.8, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: YHXLZLPAZVBADQ-FDTPFYMFSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 546.71, ALogP 4.5, HBA 6, HBD 3, PSA 126.07, QED 0.37
Compound (SMILES): CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: UEAVISVLNUMJDB-XLSWHLDHSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 548.75, ALogP 4.66, HBA 6, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)N1C(=O)CC1SC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: OCWXNGWMHIGPKB-GEDHSYEZSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 574.83, ALogP 5.64, HBA 5, HBD 3, PSA 107.61, QED 0.28
Compound (SMILES): c1ccc([C@@H]2CN3CC[C@H]3c3ccccc32)cc1
InChIKey: ZPPKVPYQLWTSIK-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 235.33, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UTUUPXBCDMQYRR-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccccc1)c1ccccc1
InChIKey: YSIYYNWVNIFWQJ-IKJXHCRLSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 340.45, ALogP 3.95, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C(c1cc(Cc2ccccc2)cc(CN2CCCS2(=O)=O)c1)c1ncc2cccnc2c1O
InChIKey: UMPCIKHDGHZMJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Potency of compound was tested against HIV-1- containing integrase mutations (NL4-3)
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.55, ALogP 3.69, HBA 6, HBD 1, PSA 100.46, QED 0.43
Compound (SMILES): CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: JVJDJWBKWUKBOF-SAPNQHFASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation for RXR alpha receptor
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 376.54, ALogP 6.86, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIKey: ROLRUNMSDPGQLT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 635.7, ALogP 4.29, HBA 7, HBD 3, PSA 148.57, QED 0.29
Compound (SMILES): C/C(=C\c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cc1
InChIKey: NUSIBKZXKHKYDB-JQIJEIRASA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Nc1nc(O)c2nc(N)n(Cc3cccs3)c2n1
InChIKey: HANOSGYMKMNFON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 262.3, ALogP 0.81, HBA 8, HBD 3, PSA 115.87, QED 0.63
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: AJYSMFOKGBZPCF-DTQAZKPQSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation for RAR gamma receptor
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.51, ALogP 6.6, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)n(C)n3)[nH]c2n(CC(C)C)c1=O
InChIKey: YMDLEEXBLCIDHR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 572.46, ALogP 3.38, HBA 9, HBD 2, PSA 128.83, QED 0.32
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: SZTDHZDMVLKTOM-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 534.64, ALogP 1.35, HBA 9, HBD 5, PSA 157.3, QED 0.21
Compound (SMILES): N=C(N)c1ccc(NC(=O)NCC(=O)NCc2cccc(Br)c2)cc1
InChIKey: ASOAXNORDNMUOF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.27, ALogP 2.17, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: RKFMEOUFVPJFKZ-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: DMOHNDKXEKUKGV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 475.39, ALogP 4.01, HBA 3, HBD 5, PSA 120.1, QED 0.25
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: GVSFLAMLFQHOED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 76.74 nM (pChEMBL 7.119999885559082)
Descriptors: MW 508.25, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1
InChIKey: ORFZPLKMZALKSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 122.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 429.35, ALogP 5.29, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: QGJKHQRFJGLJLV-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibition of plasma renin activity in human
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 708.95, ALogP 1.75, HBA 10, HBD 6, PSA 196.21, QED 0.14
Compound (SMILES): OC1C2CCC1CN(Cc1ccccc1)C2
InChIKey: QBGJTVIWVSLDFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.31, ALogP 1.89, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): OC1(c2ccccc2)C2CCC1CN(Cc1ccccc1)C2
InChIKey: WOANCSOLQLZLRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.41, ALogP 3.42, HBA 2, HBD 1, PSA 23.47, QED 0.94
Compound (SMILES): c1ccc(CN2CC3CCC(C2)C3c2ccccc2)cc1
InChIKey: MFMSAHMVZDKOHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 277.41, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): Clc1ccc(C2C3CCC2CNC3)cc1
InChIKey: DQTXEZQCBHGHHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 221.73, ALogP 3.05, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1ccc(C2C3CCC2CNC3)cc1
InChIKey: BGCULJQWALNKFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 187.29, ALogP 2.4, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CN1CC2CCC(C1)C2(O)c1ccccc1
InChIKey: BEWGTHOWZXPDEG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.31, ALogP 1.85, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): OC1(c2ccccc2)C2CCC1CNC2
InChIKey: NIJMHWHGJVEAMA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.29, ALogP 1.5, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): CN1CC2CCC(C1)C2c1ccc(Cl)cc1
InChIKey: QIAUIJSQWFLUGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 235.76, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
InChIKey: NEMNPWINWMHUMR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 626.02, ALogP 6.95, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): CCn1c(C)nc2c1C(=O)c1ccccc1C2=O
InChIKey: UZPNLDCCBLZMKN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 240.26, ALogP 1.99, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1O
InChIKey: UORSDGBOJHYJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 272.26, ALogP 1.17, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: LWXKKDYZAXBAPH-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): c1ccc(CN2CC3CCC(C2)C3OC(c2ccccc2)c2ccccc2)cc1
InChIKey: KUUPJFHVCIKPKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 5.7, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): CCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1
InChIKey: CCAVJKKSPCZNBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 3564.51 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(C2CCCCC2)c1-c1ccccc1
InChIKey: VMQKJBAFCRNHRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 605.34 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.51, ALogP 4.49, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: TZIQMBGFFOXDIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.22, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): c1ccc(CN2CC3CCC(C3)C2)cc1
InChIKey: ROHVSZODCOVOOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 201.31, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): BrC1C2CCC1CN(Cc1ccccc1)C2
InChIKey: WHJXVARCBWIYMM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.21, ALogP 3.29, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1
InChIKey: FKNHLICVVQFGRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 203.24 nM (pChEMBL 6.690000057220459)
Descriptors: MW 382.55, ALogP 4.96, HBA 4, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CCC(=O)O)cc3)CC2)ccc1O
InChIKey: OUYNWHQLXWQJIX-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 477.58, ALogP 2.07, HBA 7, HBD 5, PSA 139.2, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(COCC(=O)O)cc3)CC2)ccc1O
InChIKey: SDGBOACSFGQGSM-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 493.58, ALogP 1.66, HBA 8, HBD 5, PSA 148.43, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1O
InChIKey: PTFVLKKBZGVHRY-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro activity to increase cAMP levels in Chinese hamster ovary (CHO) cells expressing the cloned human beta 1 Adrenergic receptor
Measurement: EC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 449.53, ALogP 1.75, HBA 7, HBD 5, PSA 139.2, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2
InChIKey: MCMSJVMUSBZUCN-YYDJUVGSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.5, ALogP 3.58, HBA 6, HBD 0, PSA 57.75, QED 0.67
Compound (SMILES): c1ccc([C@H]2CN3CC[C@H]3c3ccccc32)cc1
InChIKey: ZPPKVPYQLWTSIK-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 235.33, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Fc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: HZNLAMZISGJFRY-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 267.35, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Fc1cccc(Cl)c1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: GXXBNCMTWPEHHF-RHSMWYFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 301.79, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: WJZRAVQJGGLRCV-XCZPVHLTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 596.71, ALogP 2.48, HBA 8, HBD 6, PSA 168.3, QED 0.17
Compound (SMILES): O=C(/C=C(\O)c1c[nH]c2ccc(Cl)cc12)c1nn[nH]n1
InChIKey: FIBQKRNTWLEWHF-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit catalytic activity of human immuno deficiency virus type 1 integrase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 289.68, ALogP 2.12, HBA 5, HBD 3, PSA 107.55, QED 0.39
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c(Cl)c1
InChIKey: INONMKPUSJMMRO-SJLPKXTDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-VQTJNVASSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21
InChIKey: WHHHJDGNBVQNAU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 308.34, ALogP 2.71, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): CCCCc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: CMIXRTLDLVNZTF-FCHUYYIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 305.46, ALogP 5.31, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: GWRZRVKIDUENPU-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 263.38, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: ZJDCGVDEEHWEIG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 322.24, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-YVEFUNNKSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of [3H]norepinephrine reuptake at NET in rat brain synaptosome by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Oc1cc(CSc2ccccc2)nc(S)n1
InChIKey: VNTBGGWDZYETPH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.35, ALogP 2.76, HBA 5, HBD 2, PSA 46.01, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: UCLMKQWLGHPTKX-ZCYQVOJMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 562.69, ALogP 2.28, HBA 8, HBD 6, PSA 168.3, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: REDWDSXTDOSSPR-ZEQRLZLVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.66, ALogP 1.89, HBA 8, HBD 6, PSA 168.3, QED 0.23
Compound (SMILES): CCCCN(c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)S(=O)(=O)CC(=O)O
InChIKey: QEABVDDCGKDZQS-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro activity to increase cAMP levels in Chinese hamster ovary (CHO) cells expressing the cloned human beta 1 Adrenergic receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 598.74, ALogP 2.08, HBA 9, HBD 5, PSA 176.58, QED 0.2
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCN)C(=O)O)cc1
InChIKey: XZMFYMLGNMSYOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against dihydrofolate reductase enzyme (DHFR) enzyme isolated from CCRF-CEM human leukemia cells. value mentioned is from literature
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.48, ALogP 0.14, HBA 10, HBD 5, PSA 199.26, QED 0.3
Compound (SMILES): CCN1Cc2ccccc2C(c2ccccc2)C1
InChIKey: QKUVNSGJPHVOHY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 237.35, ALogP 3.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C[C@@]12CCCN1C[C@H](c1ccc(Cl)cc1)c1ccccc12
InChIKey: DCDIBERNFNYTBB-MJGOQNOKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 297.83, ALogP 4.8, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N1CCC(Cc2ccccc2)C1
InChIKey: TYSLMXDXDTVHKA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against [125I]BH-SP binding to neurokinin-1 (NK-1) receptor in human IM-9 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 318.42, ALogP 3.8, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): O[C@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21
InChIKey: OTXWJRQMWUWVPF-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 265.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: YJQPYGGHQPGBLI-KGSXXDOSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 612.63, ALogP 3.63, HBA 11, HBD 5, PSA 200.01, QED 0.18
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: GFAORPLVFWRVNE-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: UPWZKKIZKAEBKM-NTCAYCPXSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation for RAR gamma receptor
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 427.38, ALogP 7.06, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): NC(=O)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: PNBYGRIYUJBWBP-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 292.38, ALogP 3.07, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2c(c1)NC(=O)CO2
InChIKey: BPEZYWMYDHPXAR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 410.43, ALogP 1.3, HBA 5, HBD 6, PSA 158.43, QED 0.31
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: JDFAIQMMRYUITC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 60.39 nM (pChEMBL 7.21999979019165)
Descriptors: MW 429.35, ALogP 5.29, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: YZXGODHVAJPXSG-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SH-SY5Y cells
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 554.65, ALogP -0.76, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: NGGMYCMLYOUNGM-CSDLUJIJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibitory activity against purified recombinant human Methionine Aminopeptidase 2 (MetAP2)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.55, ALogP 3.92, HBA 6, HBD 1, PSA 97.89, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: PACHBCOJQZDQHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 718.76, ALogP -1.43, HBA 14, HBD 4, PSA 272.46, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: VMXKZXYUKBFHEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 892.97, ALogP -0.45, HBA 20, HBD 4, PSA 316.7, QED 0.04
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: JWOPUHDTBVCEEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 928.79, ALogP -3.68, HBA 16, HBD 9, PSA 420.46, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: SGIZOAVXYNPFQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 953.53, ALogP -1.07, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: AXIMANCGDYFPRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 661.07, ALogP -3.18, HBA 12, HBD 7, PSA 308.34, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: GMFZVVNOWSRWGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 695.51, ALogP -2.53, HBA 12, HBD 7, PSA 308.34, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: LYRVWUJVQWBERF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 673.44, ALogP -1.88, HBA 10, HBD 6, PSA 248.18, QED 0.09
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(O)nc12
InChIKey: UMQUQWCJKFOUGV-VIFPVBQESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.34, ALogP 1.4, HBA 5, HBD 4, PSA 90.4, QED 0.66
Compound (SMILES): Clc1ccc(C2C3CCC2CN(Cc2ccccc2)C3)cc1
InChIKey: OIXPCGHWOPKIGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.86, ALogP 4.97, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)C2CCC1CN(Cc1ccccc1)C2
InChIKey: WTEIJIHIMKEQPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 327.86, ALogP 4.07, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN1CC2CCC(C1)C2c1ccccc1
InChIKey: PCIZKUQSMBPAAB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter (5-HTT) in rat cortical tissue.
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 201.31, ALogP 2.74, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(NC(=O)CC(=O)O)cc3)CC2)ccc1O
InChIKey: BFMYNBIXRFYVEZ-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.58, ALogP 1.47, HBA 8, HBD 6, PSA 168.3, QED 0.21
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: DWSHVVSVJWDKEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 804.86, ALogP -0.48, HBA 18, HBD 4, PSA 298.24, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: GAZIJXXDYOWMAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 802.89, ALogP -0.42, HBA 16, HBD 6, PSA 303.84, QED 0.06
Compound (SMILES): CCCCN(CC(=O)O)C(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: CEJFDSQRZVQERZ-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.69, ALogP 2.38, HBA 8, HBD 5, PSA 159.51, QED 0.23
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2c(c1)OCCO2
InChIKey: KRBWJELIPUIYSF-LBPRGKRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.44, ALogP 1.74, HBA 5, HBD 5, PSA 138.56, QED 0.37
Compound (SMILES): COc1cccc([C@H](C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: GLFJKCDLOVHCTQ-LBPRGKRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 369.43, ALogP 1.98, HBA 4, HBD 5, PSA 129.33, QED 0.38
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
InChIKey: VOXZDWNPVJITMN-SFFUCWETSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor alpha.
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)NCC(=O)O)cc3)CC2)ccc1O
InChIKey: LSFBOYIJGPJWMG-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.58, ALogP 0.87, HBA 8, HBD 6, PSA 168.3, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(N)=O)cc3)CC2)ccc1O
InChIKey: SKQVEPBWSASIEZ-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.55, ALogP 1.15, HBA 7, HBD 5, PSA 144.99, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChIKey: YMKDRGPMQRFJGP-UHFFFAOYSA-M
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(F)cc1-3
InChIKey: OHLMRBMVXRKABN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor isoform A expressed in CV-1 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: AOHBSZZHKFIDMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.45, ALogP -2.37, HBA 9, HBD 6, PSA 219.67, QED 0.16
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: ONKCOSCHJAFALI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 626.63, ALogP -4.13, HBA 14, HBD 7, PSA 303.06, QED 0.06
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: BUPGPOBWZWXNCY-KNTRCKAVSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 569.58, ALogP -4.2, HBA 13, HBD 5, PSA 266.33, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: ZZJKKUWYWYKHBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 555.55, ALogP -3.63, HBA 13, HBD 6, PSA 273.96, QED 0.1
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: OOLIXLGXVWZENE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 997.68, ALogP -2.37, HBA 16, HBD 9, PSA 420.46, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: ZTPWMQJROAZXLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.44, ALogP -1.87, HBA 8, HBD 5, PSA 207.64, QED 0.23