lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)COc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIKey: SJLWFKXIXUHBEX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 2.46, HBA 5, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIKey: POVBCBQGBNUXBD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 3.29, HBA 4, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): O=C(Nc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1)C1CC1
InChIKey: DMXSSNSUWXAGNE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3.68, HBA 4, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(F)cc23)CCC1
InChIKey: HDRYWSYKVOQBRC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 557.6 nM (pChEMBL 6.25)
Descriptors: MW 277.32, ALogP 3.47, HBA 3, HBD 1, PSA 50.19, QED 0.93
Compound (SMILES): Cc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIKey: NKWAZUCNSBQFEX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 343.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 273.36, ALogP 3.64, HBA 3, HBD 1, PSA 50.19, QED 0.93
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1
InChIKey: FOVSIEUPNDQKOC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 327.33, ALogP 4.35, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(C4CC4)cc23)CCC1
InChIKey: SUEHWPJKAYDVPJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 659.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 299.4, ALogP 4.21, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1
InChIKey: QGBWIYLNOBYNDL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 338.23, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): COC1=CC(=O)c2oc(C)c(CO)c2C1=O
InChIKey: XHUVIOUEAOATEB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged human recombinant IDO1 expressed in Escherichia coli using L-tryptophan as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by plate reader analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 222.2, ALogP 0.99, HBA 5, HBD 1, PSA 76.74, QED 0.81
Compound (SMILES): CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)C1[C@H](O)c1ccccc1
InChIKey: GZVCWRAFPVCGPA-BPGUCPLFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 397.43, ALogP 3.25, HBA 5, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): COc1cc(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIKey: DRJGKQRTLCMIRQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 552.58, ALogP 5.41, HBA 9, HBD 3, PSA 148.82, QED 0.26
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CC=C(C=O)CC(O)[C@]3(C=O)CC[C@@H]12
InChIKey: UDKRLAJJSYRYRU-VQIQGZIGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged human recombinant IDO1 expressed in Escherichia coli using L-tryptophan as substrate by methylene blue/ascorbate assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 318.46, ALogP 3.69, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1
InChIKey: UGJSPCDPWVQJIE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of C-terminal 6His-tagged human IDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 4.88, HBA 3, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): OC(CC1c2ccccc2-n2cncc21)C1CCCCC1
InChIKey: MENMLCRHDMAGQE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of C-terminal 6His-tagged human IDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 3.65, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): CCc1ccccc1Nc1cnn[nH]1
InChIKey: KOSGHVJDDDPIAI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFN-gamma-stimulated IDO1 activity in human HeLa cells using L-tryptophan as substrate after 48 hrs by spectrophotometric analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 188.23, ALogP 2.11, HBA 3, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): OC(CC1c2ccccc2-c2cnnn21)C1CCCCC1
InChIKey: HIWSAOOCFITISA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of C-terminal 6His-tagged human IDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 3.18, HBA 4, HBD 1, PSA 50.94, QED 0.94
Compound (SMILES): N#CC(Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1O
InChIKey: JHEJMIZMIFYAFE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-Histidine tagged human IDO1 expressed in Escherichia coli using L-tryptophan as substrate after 30 mins by HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 311.14, ALogP 4.51, HBA 3, HBD 2, PSA 56.05, QED 0.88
Compound (SMILES): Nc1oc2c(-c3ccnc(N4CCOCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ARHQGLADNSROFM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged human recombinant IDO1 expressed in Escherichia coli using tryptophan as substrate by UV-visible absorption spectroscopy
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 439.88, ALogP 4.84, HBA 7, HBD 2, PSA 89.44, QED 0.47
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(C(CC(=O)O)C(F)(F)F)cc1NC(=O)Nc1ccc(F)cc1F
InChIKey: LLRWXYAXYSABOE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in HEK293 cells after 20 hrs by plate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.52, ALogP 6.85, HBA 3, HBD 3, PSA 81.67, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)on1
InChIKey: JFOVWQVFKHJGRN-WOJBJXKFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in HEK293 cells after 20 hrs by plate reader assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 454.57, ALogP 5.61, HBA 5, HBD 3, PSA 107.7, QED 0.48
Compound (SMILES): CCCC(CCC)Oc1c(Br)cc(-c2ccccc2-c2nnn[nH]2)cc1NC(=O)Nc1ccccc1F
InChIKey: RCDIDCDPBBVKLP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in HEK293 cells after 20 hrs by plate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.46, ALogP 7.43, HBA 5, HBD 3, PSA 104.82, QED 0.18
Compound (SMILES): Cc1ccc(CC(=O)Nc2cc(-c3ccccc3-c3nnn[nH]3)ccc2N2CC3CC2CN3Cc2ccccc2)cc1
InChIKey: MLMXLDAJPHEMKE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in HEK293 cells after 20 hrs by plate reader assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 555.69, ALogP 5.49, HBA 6, HBD 2, PSA 90.04, QED 0.26
Compound (SMILES): CCC[C@@H](C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: XRPUJSGGRFQZPJ-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Antiviral activity against HIV1 assessed as inhibition of integrase
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.85, ALogP 5.83, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)c3nc(Cc4ccccc4F)c[nH]3)cc2)S(=O)(=O)N1
InChIKey: NMVYGNISHMMTBE-DQEYMECFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 586.64, ALogP 3.43, HBA 6, HBD 3, PSA 138.09, QED 0.27
Compound (SMILES): CO[C@@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@](Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIKey: USHZWXCUJLENMD-PYLAIEKPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 826.77, ALogP 8.64, HBA 7, HBD 4, PSA 167.89, QED 0.08
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)cc1
InChIKey: BRZAMKDHLIXUND-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Bos taurus
UniProt: P11151
Assay: Induction of bovine LPL stabilization using intralipid as substrate preincubated for 10 mins with human recombinant ANGPTL4 followed by substrate addition measured after 45 mins relative to control
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 483.52, ALogP 4.74, HBA 5, HBD 2, PSA 107.02, QED 0.51
Compound (SMILES): OCCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: FNTLCFQAJSAVEM-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 298.39, ALogP 1.75, HBA 5, HBD 1, PSA 54.18, QED 0.93
Compound (SMILES): OCCOc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: YUIUELPKHRCIRC-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 314.39, ALogP 1.58, HBA 6, HBD 1, PSA 63.41, QED 0.91
Compound (SMILES): COCOCCOc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: DYIGIMLEBWSGDU-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 358.44, ALogP 2.21, HBA 7, HBD 0, PSA 61.64, QED 0.53
Compound (SMILES): FCCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: XMKFBFGMLGVWFU-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 300.38, ALogP 2.72, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): FCCOc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: GWUDLKZTESFCKI-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 316.38, ALogP 2.56, HBA 5, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): c1cc2cc(-c3cn([C@H]4CN5CCC4CC5)nn3)ccc2o1
InChIKey: LWQLZCWBSPLMBP-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.36, ALogP 2.96, HBA 5, HBD 0, PSA 47.09, QED 0.73
Compound (SMILES): c1cc2cc(-c3cn([C@H]4CN5CCC4CC5)nn3)ccc2s1
InChIKey: MKRKDXOMVMBVOM-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.43, ALogP 3.43, HBA 5, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): OC1(c2cn(-c3ccc(Br)cc3)nn2)CN2CCC1CC2
InChIKey: QTBOWLAFSRUVOJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.23, ALogP 1.94, HBA 5, HBD 1, PSA 54.18, QED 0.9
Compound (SMILES): COc1ccc(-n2cc(C3(O)CN4CCC3CC4)nn2)cc1
InChIKey: XVODNGQNVGAENA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 300.36, ALogP 1.19, HBA 6, HBD 1, PSA 63.41, QED 0.92
Compound (SMILES): FCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: JAGLBDLYYJYLOE-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 286.35, ALogP 2.68, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): FC1(c2cn(-c3ccc(Br)cc3)nn2)CN2CCC1CC2
InChIKey: FVZOEYTXZGRKAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.22, ALogP 2.92, HBA 4, HBD 0, PSA 33.95, QED 0.83
Compound (SMILES): COc1ccc(-n2cc(C3(F)CN4CCC3CC4)nn2)cc1
InChIKey: SFWDCQZDRHCTBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.35, ALogP 2.17, HBA 5, HBD 0, PSA 43.18, QED 0.87
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cc2ccoc2cn1
InChIKey: IPKZCLGGYKRDES-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 271.32, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): c1cc2cc(-c3cn(C4CN5CCC4CC5)nn3)ccc2[nH]1
InChIKey: FBFVECUFQXIPMF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.37, ALogP 2.69, HBA 4, HBD 1, PSA 49.74, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(ccc3c(C)cc(=O)oc32)oc1=N
InChIKey: QIGYMOQNNAMNRB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 1.69, HBA 5, HBD 2, PSA 96.3, QED 0.52
Compound (SMILES): CCNC(=O)c1cc2c(ccc3c(C)cc(=O)oc32)oc1=N
InChIKey: LIOOSNFBAOLBOF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.3, ALogP 2.08, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1cc2c(ccc3c(C)cc(=O)oc32)oc1=N
InChIKey: HCWRMBJJTLEOOL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.57, ALogP 5.98, HBA 5, HBD 2, PSA 96.3, QED 0.21
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NC3CC3)cc12
InChIKey: OJQOOEGPIAPNKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 310.31, ALogP 2.22, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NC3CCCCC3)cc12
InChIKey: PHJCDRRQJGMVBB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 42050 nM (pChEMBL 4.380000114440918)
Descriptors: MW 352.39, ALogP 3.39, HBA 5, HBD 2, PSA 96.3, QED 0.55
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)N3CCCC3)cc12
InChIKey: JNVKCNJAACGUID-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 73080 nM (pChEMBL 4.139999866485596)
Descriptors: MW 324.34, ALogP 2.56, HBA 5, HBD 1, PSA 87.51, QED 0.55
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)N3CCOCC3)cc12
InChIKey: AVCRCJUQHCGJHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 340.34, ALogP 1.8, HBA 6, HBD 1, PSA 96.74, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3ccccc3)cc12
InChIKey: XVVUYOBDAZUWNG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 3.26, HBA 5, HBD 2, PSA 96.3, QED 0.43
Compound (SMILES): CCS(=O)(=O)N(Cc1ccc(-c2cccc(F)c2F)cc1)[C@@H](C)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: SJZLJJXEICYSQL-YOEHRIQHSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.52, ALogP 2.06, HBA 5, HBD 2, PSA 133.36, QED 0.54
Compound (SMILES): CCCS(=O)(=O)N(Cc1ccc(-c2cccc(F)c2)cc1)[C@@H](C)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: IDBFRTGDIIZWSH-KKSFZXQISA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 2.31, HBA 5, HBD 2, PSA 133.36, QED 0.52
Compound (SMILES): CCCS(=O)(=O)N(Cc1ccc(-c2cccc(F)c2F)cc1)[C@@H](C)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: LGIBKVAEHPNJHO-YJBOKZPZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 492.55, ALogP 2.45, HBA 5, HBD 2, PSA 133.36, QED 0.5
Compound (SMILES): CC(C)CS(=O)(=O)N(Cc1ccc(-c2cccc(F)c2)cc1)[C@@H](C)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: ZQAFHMRZSWUSFB-JTSKRJEESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 2272 nM (pChEMBL 5.639999866485596)
Descriptors: MW 488.59, ALogP 2.55, HBA 5, HBD 2, PSA 133.36, QED 0.5
Compound (SMILES): CC(C)CS(=O)(=O)N(Cc1ccc(-c2cccc(F)c2F)cc1)[C@@H](C)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: KCTQNOXJAPMKGS-LPHOPBHVSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 1818 nM (pChEMBL 5.739999771118164)
Descriptors: MW 506.58, ALogP 2.69, HBA 5, HBD 2, PSA 133.36, QED 0.48
Compound (SMILES): C[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2)cc1)S(=O)(=O)c1ccccc1
InChIKey: OREKQQUHIVJWMH-MBSDFSHPSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.58, ALogP 2.96, HBA 5, HBD 2, PSA 133.36, QED 0.43
Compound (SMILES): C[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2F)cc1)S(=O)(=O)c1ccccc1
InChIKey: LLKPTMIYYUNPNG-PXNSSMCTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.57, ALogP 3.09, HBA 5, HBD 2, PSA 133.36, QED 0.42
Compound (SMILES): Cc1nc2ccc(Nc3nc(Cl)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1
InChIKey: WTWJRYOEMXIJSL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 459.92, ALogP 5.86, HBA 7, HBD 2, PSA 80.55, QED 0.33
Compound (SMILES): Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(N4CCN(C)CC4)n3)ccc2n1Cc1ccccc1
InChIKey: ZPJGCXRVXZJXCO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 523.62, ALogP 4.96, HBA 9, HBD 2, PSA 87.03, QED 0.31
Compound (SMILES): Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(N4CCCC4)n3)ccc2n1Cc1ccccc1
InChIKey: PLHXQVWQFFPPCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.58, ALogP 5.8, HBA 8, HBD 2, PSA 83.79, QED 0.3
Compound (SMILES): Cc1nc2ccc(Nc3nc(NCCN4CCOCC4)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1
InChIKey: AJICNWHLWLMLAC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.65, ALogP 4.95, HBA 10, HBD 3, PSA 105.05, QED 0.22
Compound (SMILES): Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(-c4ccc(Cl)cc4)n3)ccc2n1Cc1ccccc1
InChIKey: BIPAKNCFINWKKL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 536.01, ALogP 7.52, HBA 7, HBD 2, PSA 80.55, QED 0.22
Compound (SMILES): Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(-c4cccs4)n3)ccc2n1Cc1ccccc1
InChIKey: JDJVYRWPSQZWIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 507.6, ALogP 6.93, HBA 8, HBD 2, PSA 80.55, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(F)cc3)nc(Nc3ccc4c(c3)nc(C)n4Cc3ccccc3)n2)cc1
InChIKey: VVLWMJLHVYCQTB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 531.6, ALogP 6.88, HBA 8, HBD 2, PSA 89.78, QED 0.22
Compound (SMILES): O=C(O)C1(Sc2ccnc3cc(Br)ccc23)CCC1
InChIKey: KMVVYVGPRHWVSR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 129.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.23, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CC1
InChIKey: PXFIFZZCAMIKLL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 352.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 324.2, ALogP 3.71, HBA 3, HBD 1, PSA 50.19, QED 0.94
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCCC1
InChIKey: GGHJJKMZKBPJRM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 324.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 352.25, ALogP 4.49, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): N#Cc1ccc(SC2(C(=O)O)CCC2)c2ccccc12
InChIKey: ZXLPEHDPHSNVTC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 926.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 283.35, ALogP 3.81, HBA 3, HBD 1, PSA 61.09, QED 0.93
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(-c4ccccc4C(F)(F)F)cc23)CCC1
InChIKey: WLKGFFKVKMXGNB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 115.3 nM (pChEMBL 6.940000057220459)
Descriptors: MW 403.43, ALogP 6.02, HBA 3, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(-c4cccc(C(F)(F)F)c4)cc23)CCC1
InChIKey: JJNMSSOOUCYJLO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 358.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 403.43, ALogP 6.02, HBA 3, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(-c4ccc(C(F)(F)F)cc4)cc23)CCC1
InChIKey: MRYFCIHBFXBRCE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 1753 nM (pChEMBL 5.760000228881836)
Descriptors: MW 403.43, ALogP 6.02, HBA 3, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(-c4ccccc4F)cc23)CCC1
InChIKey: GRBRYCKMGXMVRY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 333.4 nM (pChEMBL 6.480000019073486)
Descriptors: MW 353.42, ALogP 5.14, HBA 3, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(-c4cccc(F)c4)cc23)CCC1
InChIKey: LSISNHXJJMUKSJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.42, ALogP 5.14, HBA 3, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(-c4ccc(F)cc4)cc23)CCC1
InChIKey: ZITFZCYAOQULPB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 158.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.42, ALogP 5.14, HBA 3, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccccc2)CC1
InChIKey: NHIJPUMRKSHLBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.59, ALogP 3.97, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: PHWAYSNJBMZAQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.58, ALogP 4.11, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: IUARTZMVOSJCJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.58, ALogP 4.11, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cnn(C)c2)CC1
InChIKey: DENZLVKUHPRTLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 420.58, ALogP 2.71, HBA 6, HBD 0, PSA 67.67, QED 0.66
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1ccccc1
InChIKey: NQJVSNLXUDSRRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.61, ALogP 4.15, HBA 4, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cccc(F)c1
InChIKey: OEMQARURTNJNIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.6, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: APKDIQSHDGVEMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.6, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cnn(C)c1
InChIKey: MKSFZMXFGKIKIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.61, ALogP 2.88, HBA 6, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccccc1
InChIKey: BGYJOXOWJPLJPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 450.6, ALogP 4.52, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PGTJGPUZZYVGHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.59, ALogP 4.66, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1cnn(C)c1
InChIKey: VDUFANHTAMLEII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.6, ALogP 3.25, HBA 6, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: PFSNIQDNVQKULM-ANULTFPQSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 652.82, ALogP -1.01, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DXOAHXROMGLONQ-JYJNAYRXSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 524.65, ALogP -0.63, HBA 8, HBD 7, PSA 222.25, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DXOAHXROMGLONQ-PMPSAXMXSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 524.65, ALogP -0.63, HBA 8, HBD 7, PSA 222.25, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UDQQQBAXCWRZGU-STQMWFEESA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 396.52, ALogP 0.62, HBA 6, HBD 5, PSA 150.06, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UDQQQBAXCWRZGU-OLZOCXBDSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 396.52, ALogP 0.62, HBA 6, HBD 5, PSA 150.06, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: MKIFOMQJVLQJPK-QMMMGPOBSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 0.09, HBA 5, HBD 4, PSA 120.96, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: VAHZBDOLKHNQEE-CVEARBPZSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 446.58, ALogP 1.78, HBA 6, HBD 5, PSA 150.06, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1ccccc1
InChIKey: BTNDVCPNWVRRHA-IRXDYDNUSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 1.17, HBA 4, HBD 5, PSA 137.17, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1ccccc1
InChIKey: BTNDVCPNWVRRHA-SJORKVTESA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 1.17, HBA 4, HBD 5, PSA 137.17, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CELGTMXBGQBLGE-KKUMJFAQSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP -1.01, HBA 6, HBD 6, PSA 193.71, QED 0.18
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: WZCNEQITVVJAKQ-WVORFHHMSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 253.3, ALogP 3.48, HBA 2, HBD 1, PSA 42.09, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2cccs2)cc1
InChIKey: WVMHVWONHKSDGW-BUSIMMOISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 13560 nM (pChEMBL 4.869999885559082)
Descriptors: MW 270.35, ALogP 4.21, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: LJQKDUGNSCMZSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.19, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-n3cc4ccc(C(=O)O)cc4n3)ccc2N2CCCCC2)cc1
InChIKey: REUBVRUCQDAYAF-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Bos taurus
UniProt: P11151
Assay: Induction of bovine LPL stabilization using intralipid as substrate preincubated for 10 mins with human recombinant ANGPTL4 followed by substrate addition measured after 45 mins relative to control
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 454.53, ALogP 5.27, HBA 5, HBD 2, PSA 87.46, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-n3cc4cc(C(=O)O)ccc4n3)ccc2N2CCCCC2)cc1
InChIKey: OLBVYPXSTUGLLJ-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Bos taurus
UniProt: P11151
Assay: Induction of bovine LPL stabilization using intralipid as substrate preincubated for 10 mins with human recombinant ANGPTL4 followed by substrate addition measured after 45 mins relative to control
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.53, ALogP 5.27, HBA 5, HBD 2, PSA 87.46, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: QENXHNYXVRQOKR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 368.48, ALogP 5.42, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): Cc1nn2ccccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: VDZMRZFBYKHSTA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.47, ALogP 4.59, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): Cc1nc2ccccn2c1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: NUPMFRPZTYUCQW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 369.47, ALogP 4.59, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: ZOVFVICKRMORLF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.5, ALogP 4.3, HBA 5, HBD 2, PSA 54.77, QED 0.55
Compound (SMILES): COc1ccc2c(c1)cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: JNFKROPIUFIQKU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.5, ALogP 4, HBA 6, HBD 2, PSA 64, QED 0.53
Compound (SMILES): Cc1cc2cc(C#N)ccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: ZAJQJUMGRQHLRG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.48, ALogP 3.86, HBA 6, HBD 2, PSA 78.56, QED 0.55
Compound (SMILES): Cc1ccc2cc(C)n(-c3nc4c(c(NCc5ccccc5)n3)CNCC4)c2c1
InChIKey: VJEYYFRSOWCCCD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 383.5, ALogP 4.3, HBA 5, HBD 2, PSA 54.77, QED 0.55
Compound (SMILES): COc1ccc2cc(C)n(-c3nc4c(c(NCc5ccccc5)n3)CNCC4)c2c1
InChIKey: WNJKFZQLUKVVQJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.5, ALogP 4, HBA 6, HBD 2, PSA 64, QED 0.53
Compound (SMILES): Cc1cc2ccc(C#N)cc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: NTIVWCRGAHMBLS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 8908 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.48, ALogP 3.86, HBA 6, HBD 2, PSA 78.56, QED 0.55
Compound (SMILES): Cc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: KZLNNSRPTSCUBS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 383.5, ALogP 4.3, HBA 5, HBD 2, PSA 54.77, QED 0.55
Compound (SMILES): COc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: JPDYQQBERFYINA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.5, ALogP 4, HBA 6, HBD 2, PSA 64, QED 0.53