lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCN(C)c1cc2nc(-c3ccccc3)nn3c4ccccc4c(c1=O)c23
InChIKey: FSNPZUVJTKGPOV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.51, ALogP 3.89, HBA 6, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): CN(CCCCCCCCN(C)c1cc2nc(-c3ccccc3)nn3c4ccccc4c(c1=O)c23)Cc1ccccc1
InChIKey: BTHSAKDAWXIOHX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 557.74, ALogP 7.41, HBA 6, HBD 0, PSA 53.74, QED 0.14
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S
InChIKey: YTDAGKGTFZCBJM-KDYMBEQYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 546.07, ALogP 6.09, HBA 6, HBD 1, PSA 75.43, QED 0.22
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: FXGKSQUZKWWQHH-UOAMGUFGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 580.52, ALogP 6.74, HBA 6, HBD 1, PSA 75.43, QED 0.19
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2COC)cc1N1CCN(C)CC1
InChIKey: MFXZMJYQAJUWSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 419.55, ALogP 2.78, HBA 6, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(COC)c2)cc1N1CCN(C)CC1
InChIKey: MPAHEGBWVVDXOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 419.55, ALogP 2.78, HBA 6, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): COCc1cccc(NS(=O)(=O)c2ccc(C)c(N3CCN(C)CC3)c2)c1
InChIKey: XRZQXBVARCUOPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 389.52, ALogP 2.69, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): COCc1ccccc1NS(=O)(=O)c1ccc(OC)c(N2CCN(C)CC2)c1
InChIKey: VIRKBZJGXRVGAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 405.52, ALogP 2.39, HBA 6, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): COCc1ccccc1NS(=O)(=O)c1ccc(C)c(N2CCN(C)CC2)c1
InChIKey: JDSZMCNXGCKEAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 389.52, ALogP 2.69, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccccc1)c1ccccc1)CC2
InChIKey: FUWABEGVUSKVPF-HZHRSRAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 398.46, ALogP 3.93, HBA 3, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccc(F)cc1F)c1ccc(F)cc1)CC2
InChIKey: LDQTUDSCVFAMOA-WSDLNYQXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 452.43, ALogP 4.35, HBA 3, HBD 2, PSA 69.64, QED 0.27
Compound (SMILES): COc1cc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)ccc1F
InChIKey: UGXPRBJFCBDVJS-WSDLNYQXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 464.47, ALogP 4.22, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccccc2F)cc1OC
InChIKey: LGUWOLBIIBRLLD-LPYMAVHISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 476.5, ALogP 4.09, HBA 5, HBD 2, PSA 88.1, QED 0.24
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccccc1)c1cccc(Cl)c1)CC2
InChIKey: CVWVEOILYGGHQW-YDZHTSKRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 432.91, ALogP 4.58, HBA 3, HBD 2, PSA 69.64, QED 0.27
Compound (SMILES): Cc1ccc(/C(=C\c2ccccc2)C(=O)N2CCc3ccc(C(=O)NO)cc3C2)cc1
InChIKey: HEBMTZJNGIVWLO-BUVRLJJBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 412.49, ALogP 4.24, HBA 3, HBD 2, PSA 69.64, QED 0.29
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1cccs1)c1ccc(F)cc1)CC2
InChIKey: OLWHTXKVELVHRO-FYJGNVAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 422.48, ALogP 4.13, HBA 4, HBD 2, PSA 69.64, QED 0.38
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)c(OC)c1
InChIKey: XDJXADSPEOZUTL-ZVHZXABRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 476.5, ALogP 4.09, HBA 5, HBD 2, PSA 88.1, QED 0.24
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccccc2)cc1
InChIKey: LFTYIPOOWMWNLH-BUVRLJJBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 428.49, ALogP 3.94, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): Cc1ccc(/C(=C\c2ccc(F)cc2)C(=O)N2CCc3ccc(C(=O)NO)cc3C2)cc1
InChIKey: LUYPPCSYTCDRGG-ZVHZXABRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 430.48, ALogP 4.38, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cc2ccccc2)c1
InChIKey: NRDVEWMCNQMVES-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: α-Synucleinopathies are characterised by aggregation of α-synuclein in neurons. Aggregation of purified α-synuclein is performed essentially as described by Gerard et al. FASEB. 20(3):524-6 (2006). 20-100 μg purified α-synuclein (Sigma; S7820) at a concentration of about 2.5 μg/mL is incubated in the presence of spermin (250 μM) or paraquat (32 mM) or 6-hydroxydopamine (400 μM) or vehicle in a 384 well plate. Spermin, paraquat and 6-hydroxydopamine promote the α-synuclein aggregation process. Aggregation kinetics is determined by measuring turbidity at 340 nm, every 1-15 minutes for at least one hour.
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.9, ALogP 5.38, HBA 1, HBD 2, PSA 44.89, QED 0.46
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Nc2ccccc2)c1
InChIKey: OKEVZIMBLALLMG-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: α-Synucleinopathies are characterised by aggregation of α-synuclein in neurons. Aggregation of purified α-synuclein is performed essentially as described by Gerard et al. FASEB. 20(3):524-6 (2006). 20-100 μg purified α-synuclein (Sigma; S7820) at a concentration of about 2.5 μg/mL is incubated in the presence of spermin (250 μM) or paraquat (32 mM) or 6-hydroxydopamine (400 μM) or vehicle in a 384 well plate. Spermin, paraquat and 6-hydroxydopamine promote the α-synuclein aggregation process. Aggregation kinetics is determined by measuring turbidity at 340 nm, every 1-15 minutes for at least one hour.
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 389.89, ALogP 5.54, HBA 2, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): N#Cc1ccc(Cc2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)cc1
InChIKey: KQDHKWRSYIDJTJ-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: α-Synucleinopathies are characterised by aggregation of α-synuclein in neurons. Aggregation of purified α-synuclein is performed essentially as described by Gerard et al. FASEB. 20(3):524-6 (2006). 20-100 μg purified α-synuclein (Sigma; S7820) at a concentration of about 2.5 μg/mL is incubated in the presence of spermin (250 μM) or paraquat (32 mM) or 6-hydroxydopamine (400 μM) or vehicle in a 384 well plate. Spermin, paraquat and 6-hydroxydopamine promote the α-synuclein aggregation process. Aggregation kinetics is determined by measuring turbidity at 340 nm, every 1-15 minutes for at least one hour.
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.91, ALogP 5.26, HBA 2, HBD 2, PSA 68.68, QED 0.45
Compound (SMILES): N#Cc1cccc(Cc2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)c1
InChIKey: DEFGFVXXGGVRPV-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: α-Synucleinopathies are characterised by aggregation of α-synuclein in neurons. Aggregation of purified α-synuclein is performed essentially as described by Gerard et al. FASEB. 20(3):524-6 (2006). 20-100 μg purified α-synuclein (Sigma; S7820) at a concentration of about 2.5 μg/mL is incubated in the presence of spermin (250 μM) or paraquat (32 mM) or 6-hydroxydopamine (400 μM) or vehicle in a 384 well plate. Spermin, paraquat and 6-hydroxydopamine promote the α-synuclein aggregation process. Aggregation kinetics is determined by measuring turbidity at 340 nm, every 1-15 minutes for at least one hour.
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.91, ALogP 5.26, HBA 2, HBD 2, PSA 68.68, QED 0.45
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cc2cccc(Cl)c2)cc1
InChIKey: BFIRPPVLSJYBBN-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: α-Synucleinopathies are characterised by aggregation of α-synuclein in neurons. Aggregation of purified α-synuclein is performed essentially as described by Gerard et al. FASEB. 20(3):524-6 (2006). 20-100 μg purified α-synuclein (Sigma; S7820) at a concentration of about 2.5 μg/mL is incubated in the presence of spermin (250 μM) or paraquat (32 mM) or 6-hydroxydopamine (400 μM) or vehicle in a 384 well plate. Spermin, paraquat and 6-hydroxydopamine promote the α-synuclein aggregation process. Aggregation kinetics is determined by measuring turbidity at 340 nm, every 1-15 minutes for at least one hour.
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.34, ALogP 6.04, HBA 1, HBD 2, PSA 44.89, QED 0.39
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cc2cccc(F)c2)cc1
InChIKey: YBIHDEVWBQUTNB-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: α-Synucleinopathies are characterised by aggregation of α-synuclein in neurons. Aggregation of purified α-synuclein is performed essentially as described by Gerard et al. FASEB. 20(3):524-6 (2006). 20-100 μg purified α-synuclein (Sigma; S7820) at a concentration of about 2.5 μg/mL is incubated in the presence of spermin (250 μM) or paraquat (32 mM) or 6-hydroxydopamine (400 μM) or vehicle in a 384 well plate. Spermin, paraquat and 6-hydroxydopamine promote the α-synuclein aggregation process. Aggregation kinetics is determined by measuring turbidity at 340 nm, every 1-15 minutes for at least one hour.
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.89, ALogP 5.52, HBA 1, HBD 2, PSA 44.89, QED 0.43
Compound (SMILES): COc1ccc(Cc2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)cc1
InChIKey: NGASTPOLTDYGHU-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: α-Synucleinopathies are characterised by aggregation of α-synuclein in neurons. Aggregation of purified α-synuclein is performed essentially as described by Gerard et al. FASEB. 20(3):524-6 (2006). 20-100 μg purified α-synuclein (Sigma; S7820) at a concentration of about 2.5 μg/mL is incubated in the presence of spermin (250 μM) or paraquat (32 mM) or 6-hydroxydopamine (400 μM) or vehicle in a 384 well plate. Spermin, paraquat and 6-hydroxydopamine promote the α-synuclein aggregation process. Aggregation kinetics is determined by measuring turbidity at 340 nm, every 1-15 minutes for at least one hour.
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.92, ALogP 5.39, HBA 2, HBD 2, PSA 54.12, QED 0.42
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cc2cncc(F)c2)c1
InChIKey: MUKZWNKZCWLNMI-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: α-Synucleinopathies are characterised by aggregation of α-synuclein in neurons. Aggregation of purified α-synuclein is performed essentially as described by Gerard et al. FASEB. 20(3):524-6 (2006). 20-100 μg purified α-synuclein (Sigma; S7820) at a concentration of about 2.5 μg/mL is incubated in the presence of spermin (250 μM) or paraquat (32 mM) or 6-hydroxydopamine (400 μM) or vehicle in a 384 well plate. Spermin, paraquat and 6-hydroxydopamine promote the α-synuclein aggregation process. Aggregation kinetics is determined by measuring turbidity at 340 nm, every 1-15 minutes for at least one hour.
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.88, ALogP 4.92, HBA 2, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C/c2c(F)cccc2F)cc1
InChIKey: YBJDCOLXJYDHOM-DHZHZOJOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 259.3, ALogP 4.2, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: UGAZRSHSXNNYTK-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 80 mins by spectrophotometric analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.47, ALogP 0.64, HBA 6, HBD 1, PSA 110.58, QED 0.4
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: UZUOWECTKZDQDW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 351.43, ALogP 0.5, HBA 5, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cccs1)C(=O)NCC#N
InChIKey: ATSAUOXACLHIAU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.46, ALogP 0.56, HBA 6, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)NCC#N
InChIKey: ZBQDQDIFGSIQNP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc(-c2ccccc2)cs1)C(=O)NCC#N
InChIKey: QFGPBWRVGRVYGV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2ccsc2)s1)C(=O)NCC#N
InChIKey: HPZTYPMDVWPMGS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.58, ALogP 2.29, HBA 7, HBD 2, PSA 116.13, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2nnn[nH]2)s1)C(=O)NCC#N
InChIKey: BBRREBFQRGNSAL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 425.5, ALogP -0.26, HBA 9, HBD 3, PSA 170.59, QED 0.46
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)NCC#N
InChIKey: SFFJPWKTPDBMSC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2cccs2)s1)C(=O)NCC#N
InChIKey: FNGYFLMRPLYNFW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.58, ALogP 2.29, HBA 7, HBD 2, PSA 116.13, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc2ccccc2s1)C(=O)NCC#N
InChIKey: COHDBAOKWSPGSL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.52, ALogP 1.71, HBA 6, HBD 2, PSA 116.13, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc2ccsc2s1)C(=O)NCC#N
InChIKey: AJQHUNCVRFWZTR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 413.55, ALogP 1.77, HBA 7, HBD 2, PSA 116.13, QED 0.64
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: UZUOWECTKZDQDW-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 351.43, ALogP 0.5, HBA 5, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CCCSc1ncccc1C(=O)NC1CCCCC1
InChIKey: DGJDGJQCZWAUMC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 278.42, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=S(=O)(Cc1c(F)cccc1F)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: GYDBKPLWJWNBHX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.39, ALogP 3.03, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): CCCSc1ncccc1C(=O)N(C)C1CCCCC1
InChIKey: CKGNHSVKAWCUKU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 292.45, ALogP 3.99, HBA 3, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): CCCSc1ncccc1C(=O)NC1CCC(F)(F)CC1
InChIKey: XDYMNTTUQHFPGU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 314.4, ALogP 3.89, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCCSc1ncccc1C(=O)N(C)C1CCOCC1
InChIKey: RKRDGRVVVKJPHZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 294.42, ALogP 2.83, HBA 4, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CCCSc1ncccc1C(=O)N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
InChIKey: XZXNGXVYYURRHN-CMSQDFSHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.5, ALogP 3.25, HBA 4, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): CCCSc1ncccc1C(=O)N(C)[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
InChIKey: MYUWJGFKFGXFOP-ACCPSQPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.52, ALogP 3.6, HBA 4, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): CCCSc1ncccc1C(=O)N(C)[C@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
InChIKey: MYUWJGFKFGXFOP-AGSNQCHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.52, ALogP 3.6, HBA 4, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): CCCSc1ncccc1C(=O)N1CCCC1c1ccncc1
InChIKey: VPMVCCJNDYXJJG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 327.45, ALogP 3.96, HBA 4, HBD 0, PSA 46.09, QED 0.78
Compound (SMILES): CCCSc1ncccc1C(=O)N[C@H]1CC[C@@H](C(=O)O)CC1
InChIKey: VFUSMFPMZMCNQB-TXEJJXNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.96, HBA 4, HBD 2, PSA 79.29, QED 0.79
Compound (SMILES): CCCSc1nc(N[C@H]2CC[C@H](C(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIKey: LSNUPHZZOYTURX-JCNLHEQBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.59, ALogP 4.7, HBA 5, HBD 3, PSA 91.32, QED 0.53
Compound (SMILES): CCCSc1nc(NC[C@H]2CC[C@H](C(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIKey: DXCCQDZRHQWJET-QAQDUYKDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 433.62, ALogP 4.95, HBA 5, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): CCCSc1nc(Oc2ccc(CC(=O)O)cc2)ccc1C(=O)NC1CCCCC1
InChIKey: QMJHGNGJQQDHLD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.55, ALogP 5.07, HBA 5, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): CCCSc1nc(Oc2cccc(CCC(=O)O)c2)ccc1C(=O)NC1CCCCC1
InChIKey: PZOGIDOAFWRMRR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.58, ALogP 5.46, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CCCSc1nc(N2CCCCC2C(=O)O)ccc1C(=O)NC1CCCCC1
InChIKey: OUWJQKDZRGZBGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.56, ALogP 4.09, HBA 5, HBD 2, PSA 82.53, QED 0.67
Compound (SMILES): CCCSc1nc(N2CCCC(C(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: MFQPYWLVPWCPPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.56, ALogP 3.95, HBA 5, HBD 2, PSA 82.53, QED 0.67
Compound (SMILES): CCCSc1nc(N2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIKey: ZLGMJDQCLXIRIW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.56, ALogP 3.95, HBA 5, HBD 2, PSA 82.53, QED 0.67
Compound (SMILES): CCCSc1nc(N2CCC[C@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: NCDZABJPWMBMIQ-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 419.59, ALogP 4.34, HBA 5, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: NCDZABJPWMBMIQ-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.59, ALogP 4.34, HBA 5, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): CCCSc1nc(N2CCC(CC(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIKey: MCCSIDXTNHFYKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.59, ALogP 4.34, HBA 5, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1
InChIKey: OCFOHOLJVXFNIK-KRFWEUHSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 525.66, ALogP 5.74, HBA 6, HBD 1, PSA 75.43, QED 0.24
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S
InChIKey: UXECZDIZCNSGOT-QHKNXTSZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 511.63, ALogP 5.44, HBA 6, HBD 1, PSA 75.43, QED 0.26
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)SC1=S
InChIKey: MTLFROSENILKLY-KDYMBEQYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 590.52, ALogP 6.2, HBA 6, HBD 1, PSA 75.43, QED 0.2
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S
InChIKey: MDJBEAIDPPZNFX-KDYMBEQYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 590.52, ALogP 6.2, HBA 6, HBD 1, PSA 75.43, QED 0.2
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
InChIKey: YHIPNNUPWLSIQO-MVEZSNKKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 561.69, ALogP 6.59, HBA 6, HBD 1, PSA 75.43, QED 0.18
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: JXKMOVFWDGAQEB-KDYMBEQYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 556.63, ALogP 5.34, HBA 8, HBD 1, PSA 118.57, QED 0.13
Compound (SMILES): COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N([C@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: OXIDKCBFUCHYKP-BQHBAAMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 541.65, ALogP 5.45, HBA 7, HBD 1, PSA 84.66, QED 0.23
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1
InChIKey: BYMFYAVAICJIEE-KRFWEUHSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 541.65, ALogP 5.45, HBA 7, HBD 1, PSA 84.66, QED 0.23
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2Cl)SC1=S
InChIKey: BVFOKZIXCCCZCJ-KDYMBEQYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 546.07, ALogP 6.09, HBA 6, HBD 1, PSA 75.43, QED 0.22
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)c1
InChIKey: PMLSOZXFUWKISF-KRFWEUHSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 541.65, ALogP 5.45, HBA 7, HBD 1, PSA 84.66, QED 0.23
Compound (SMILES): Nc1nc2c(-c3ccccn3)nccc2[nH]1
InChIKey: JZRNXAPRPJTGOG-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to AAK1
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1nc2c(-c3cccnc3)nccc2[nH]1
InChIKey: CRSRGBLNXLTDTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1nc2c(-c3cnc4ccccc4c3)nccc2[nH]1
InChIKey: IEJOMJUTRBOWNE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding affinity to CLK2
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 261.29, ALogP 2.76, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Nc1nc2c(-c3ccccc3)nccc2[nH]1
InChIKey: FPXFUSUCOYNPNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: QGTQPTZBBLHLBV-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 253.33, ALogP 3.22, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: GJJUVRHRHOIJDZ-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.52, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.69
Compound (SMILES): CCCNc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: QVOSIQNMULYAJW-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.54, ALogP 3.66, HBA 5, HBD 3, PSA 94.56, QED 0.61
Compound (SMILES): CCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: DBVAIWWZAHIRPF-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.57, ALogP 3.68, HBA 5, HBD 2, PSA 85.77, QED 0.67
Compound (SMILES): CCCCc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: GTKTXVLDMNTDMQ-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.55, ALogP 4.18, HBA 4, HBD 2, PSA 82.53, QED 0.68
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: ALOCKGIGFHCPRC-PIJZXYEFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at MDM2 (residues 25 to 109) assessed as inhibition of binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by surface plasmon resonance method
Measurement: Kd = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1511.75
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: GYJHSDCYPOKOAA-RPKCDFNFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at MDM2 (residues 25 to 109) assessed as inhibition of binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by surface plasmon resonance method
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1529.74
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2ccccc23)cc1
InChIKey: LTGQZQQOZBAZJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.35, ALogP 4.59, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ccccc23)cc1
InChIKey: FNRORYQZFTWMPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 4.6, HBA 5, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: CZXPYCADSFGDOE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from rat liver adrenergic alpha1B receptor after 45 mins by liquid scintillation counter
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.42, ALogP 2.79, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIKey: TUWDLUFFAHHNEF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to N-terminal portion of human Brd2 containing bromodomain BD12 expressed in Escherichia coli by isothermal titration calorimetric analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.48, ALogP 4.35, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCc2ccc3cccnc3n2)c(F)c1
InChIKey: PJKNCFGLXAEWPG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in human CHO cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.5, ALogP 5, HBA 5, HBD 1, PSA 81.18, QED 0.36
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2ccccc2)cc1
InChIKey: SFBYFQOWKAMMMK-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 4.94, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): Cc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1
InChIKey: PPGSCVIDQKFZTG-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IYF9
Assay: Antagonist activity at rat GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.51, ALogP 5.24, HBA 3, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: WQQRCIURTFHROP-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IYF9
Assay: Antagonist activity at rat GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 415.92, ALogP 5.59, HBA 3, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: MXPXPORFELTQAO-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.47, ALogP 6.09, HBA 3, HBD 1, PSA 54.88, QED 0.33
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIKey: VDJXCHYCBZSTRL-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433.91, ALogP 5.73, HBA 3, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(C(F)(F)F)c2)cc1F
InChIKey: ZFJGKUDKKAAZEM-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 467.47, ALogP 6.09, HBA 3, HBD 1, PSA 54.88, QED 0.33
Compound (SMILES): CCc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1
InChIKey: FKUWIZCOCSEJIY-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.53, ALogP 5.5, HBA 3, HBD 1, PSA 54.88, QED 0.42
Compound (SMILES): CC(NC(=O)CCCc1ccc2cccnc2n1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: AYBBJNZILBUREY-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.5, ALogP 6.52, HBA 3, HBD 1, PSA 54.88, QED 0.34
Compound (SMILES): C[C@H](NC(=O)CCCc1ccc2cccnc2n1)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: SVOWEHYOENAPDL-SFHVURJKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IYF9
Assay: Antagonist activity at rat GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.95, ALogP 6.15, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1
InChIKey: JGVSDYAGZPHABS-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 4.94, HBA 4, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: IYJBGUHBYDUPEB-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.48, ALogP 5.83, HBA 4, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): Cc1cc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)ccc1Cl
InChIKey: OPMDDTWHVKMKPQ-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.95, ALogP 5.9, HBA 3, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): O=C(Cc1ccc(-c2ccc3cccnc3n2)cc1)NCc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIKey: VFGFIAYLHQYTIU-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 481.96, ALogP 6.62, HBA 3, HBD 1, PSA 54.88, QED 0.3
Compound (SMILES): O=C(Cc1ccc(-c2ccc3cccnc3n2)cc1)NCc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: HHRYPESKSYSREM-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 515.51, ALogP 6.98, HBA 3, HBD 1, PSA 54.88, QED 0.25