lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/c2c(OC)cccc2OC)c(OC)c1
InChIKey: ATUGWMZMPPCPIP-PKNBQFBNSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1cccc(-c2noc(C)c2C(=O)N(C)c2ccc(C(F)(F)F)nc2)c1
InChIKey: QBWKNZQCZMOAPF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.35, ALogP 4.35, HBA 5, HBD 0, PSA 68.46, QED 0.66
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1
InChIKey: KCEBLEVIKCWQMU-JNSHFYNHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT1 in rat microsomes
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 473.44, ALogP 4.15, HBA 8, HBD 3, PSA 139.47, QED 0.44
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1F)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: KUSSHJJSYMTSPN-KLPPZKSPSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.4, ALogP 3.9, HBA 8, HBD 3, PSA 139.47, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: ZGGVEUTUVCQEIJ-AOOOYVTPSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.39, ALogP 4.04, HBA 8, HBD 3, PSA 139.47, QED 0.25
Compound (SMILES): O=C(Nc1cnc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: VYEKGSPGLAFYBD-AOOOYVTPSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.39, ALogP 4.04, HBA 8, HBD 3, PSA 139.47, QED 0.33
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)cc2)o1
InChIKey: JMSZYMUOCQWBNJ-XFHMXUHZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.43, ALogP 4.23, HBA 7, HBD 3, PSA 126.58, QED 0.5
Compound (SMILES): N#Cc1ccc(Nc2nnc(C(=O)Nc3ccc(O[C@H]4CC[C@@H](C(=O)O)CC4)cc3)o2)cc1
InChIKey: JHRORTAKYLJYMU-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.45, ALogP 3.96, HBA 8, HBD 3, PSA 150.37, QED 0.49
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: KZCATALIKGTHNO-BJHJDKERSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.41, ALogP 4.51, HBA 7, HBD 3, PSA 126.58, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: KZCATALIKGTHNO-AULYBMBSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.41, ALogP 4.51, HBA 7, HBD 3, PSA 126.58, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: LOIJHPKFLPZTNE-VDISTLRHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.41, ALogP 3.76, HBA 8, HBD 3, PSA 139.47, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: SKTLSADQZOHVDO-PHIMTYICSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.4, ALogP 4.64, HBA 7, HBD 3, PSA 126.58, QED 0.32
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: SKTLSADQZOHVDO-XYPYZODXSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.4, ALogP 4.64, HBA 7, HBD 3, PSA 126.58, QED 0.32
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)c(F)c1)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: NYWZECIITKJGMY-KLPPZKSPSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.4, ALogP 4.64, HBA 7, HBD 3, PSA 126.58, QED 0.32
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)cc1
InChIKey: UYIHXSMNIGWVLX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.36, ALogP 4.23, HBA 8, HBD 3, PSA 139.47, QED 0.37
Compound (SMILES): CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCS(=O)(=O)CCCN(C)C
InChIKey: HVJGVPUJTPBPAM-SFTDATJTSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of APT1 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.66, ALogP 4.6, HBA 5, HBD 0, PSA 63.68, QED 0.24
Compound (SMILES): CN(C)CCOB(c1ccccc1)c1ccc(COCc2ccc(B(OCCN(C)C)c3ccccc3)cc2)cc1
InChIKey: DTCLGBKBZSVSLS-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of APT1 (unknown origin) by enzyme kinetic assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 548.35
Compound (SMILES): O=C(N1CCCCC1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: JANZPYBUCSVYKY-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of human APT2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.43, ALogP 3.02, HBA 5, HBD 1, PSA 71.25, QED 0.78
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1
InChIKey: AEENEMOEBJOKGN-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Binding affinity to His-tagged HHAT (unknown origin) transfected in HEK293FT cells assessed as inhibition constant
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 386.56, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C
InChIKey: POERAARDVFVDLO-QGZVFWFLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of mouse recombinant Shh protein in mouse TMHh12 cells assessed as inhibition of 25 nM Smo agonist-induced hedgehog signalling response by Gli-luciferase reporter gene assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 432.57, ALogP 3.42, HBA 7, HBD 1, PSA 78.27, QED 0.66
Compound (SMILES): CCOc1cc2occ(-c3nc(C)cs3)c(=O)c2cc1CC
InChIKey: RSUBSFUTPHFLEX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from adenosine A2B receptor (unknown origin) expressed in HEK293 cells after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.39, ALogP 4.19, HBA 5, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: JXDZUMSPMQUVIA-PFHKOEEOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: RNSBXSZLWYVTLA-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.44, ALogP -0.57, HBA 10, HBD 5, PSA 160.44, QED 0.36
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: REYVJXXPFHKIOC-CMCWBKRRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.54, ALogP 1.02, HBA 10, HBD 5, PSA 160.44, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(NC)nc32)[C@H](O)[C@@H]1O
InChIKey: ZKLXTXSQNULGEI-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.43, ALogP -0.41, HBA 10, HBD 5, PSA 146.45, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(N(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: PSGHMUQNICYTNJ-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP -0.39, HBA 10, HBD 4, PSA 137.66, QED 0.52
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: DMLAHSXNNPCRCV-JNSHFYNHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.42, ALogP 4.37, HBA 7, HBD 3, PSA 126.58, QED 0.48
Compound (SMILES): COc1cc(-c2nc(C(N)=O)c(C)nc2C)ccc1-c1ccc(CC(=O)O)cc1
InChIKey: SDWWBFJULIZXMB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.43, ALogP 3.16, HBA 5, HBD 2, PSA 115.4, QED 0.67
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)c(C#N)c2)nc1C(N)=O
InChIKey: CRAGUSLPNIDTST-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 386.41, ALogP 3.03, HBA 5, HBD 2, PSA 129.96, QED 0.69
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1ccc(-c2nc(C(N)=O)c(C)nc2C)cc1
InChIKey: QDNUGALFHHNRBD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.43, ALogP 3.46, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3F)cc2)nc1C(N)=O
InChIKey: ULHNDQDGDLTTIT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.39, ALogP 3.29, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3)cc2)nc1C(N)=O
InChIKey: YHHUMCDPNZMBRC-LBPRGKRZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.43, ALogP 3.71, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc([C@@H](C)C(=O)O)cc3)cc2)nc1C(N)=O
InChIKey: YHHUMCDPNZMBRC-GFCCVEGCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.43, ALogP 3.71, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)c(Cl)c2)nc1C(N)=O
InChIKey: JBPKLRDXEWMGAS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.29, ALogP 4.46, HBA 4, HBD 2, PSA 106.17, QED 0.62
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3Cl)cc2)nc1C(N)=O
InChIKey: FZGICIRETWDLLK-NSHDSACASA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 409.87, ALogP 4.37, HBA 4, HBD 2, PSA 106.17, QED 0.65
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3Cl)c(F)c2)nc1C(N)=O
InChIKey: YAPDIPJFHJVLDC-JTQLQIEISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT1 in rat liver microsomes
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.86, ALogP 4.51, HBA 4, HBD 2, PSA 106.17, QED 0.62
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)c(Cl)c2)nc1C(N)=O
InChIKey: OXMMYLBSQBTPDM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.85, ALogP 3.81, HBA 4, HBD 2, PSA 106.17, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)c(F)c2)nc1C(N)=O
InChIKey: SDUBRFKTNUTYRK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 379.39, ALogP 3.29, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1cc(-c2nc(C(N)=O)c(C)nc2C)ccc1-c1ccc(CC(=O)O)cc1
InChIKey: JADHSBDORWFJFX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.43, ALogP 3.46, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)c(Cl)c3)cc2)nc1C(N)=O
InChIKey: ONTJJQDIGKBKTO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.85, ALogP 3.81, HBA 4, HBD 2, PSA 106.17, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)cc2)nc1C(N)=O
InChIKey: ZOIJRDLLYFIAHJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.85, ALogP 3.81, HBA 4, HBD 2, PSA 106.17, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)nc1C(N)=O
InChIKey: SWDHSMIDHWCZCR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.85, ALogP 3.81, HBA 4, HBD 2, PSA 106.17, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)nc1C(N)=O
InChIKey: YGBVXNNYMCDJDQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.4, ALogP 3.15, HBA 4, HBD 2, PSA 106.17, QED 0.73
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ABCKZNSVBLCRMS-AWEZNQCLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ZSLCIFACVMMVCF-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: XKFNXVGANVXVEU-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2nnnn2Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: YIXFIKCRDGRBDB-INIZCTEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 484.51, ALogP 1.57, HBA 8, HBD 0, PSA 118.36, QED 0.47
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC4CNCC4C3)cc21
InChIKey: NRDVAJOENOZFEL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 3512 nM (pChEMBL 5.449999809265137)
Descriptors: MW 473.53, ALogP 1.6, HBA 6, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): CCNc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: VCEGMGYGAGZEIK-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.46, ALogP -0.02, HBA 10, HBD 5, PSA 146.45, QED 0.45
Compound (SMILES): CCN(CC)c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: CBVUGFZCDWMPHK-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 0.39, HBA 10, HBD 4, PSA 137.66, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: IGILDMOZLJCRKA-QMWPFBOUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.31, ALogP -2.18, HBA 10, HBD 5, PSA 160.44, QED 0.42
Compound (SMILES): CCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: BJSAZVHNGHCHQZ-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.34, ALogP -1.79, HBA 10, HBD 5, PSA 160.44, QED 0.43
Compound (SMILES): CCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: UUMNNXVQIQCMFL-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.37, ALogP -1.4, HBA 10, HBD 5, PSA 160.44, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: LWXHVFUOAMOHGI-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.39, ALogP -1.01, HBA 10, HBD 5, PSA 160.44, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: NPUPFMDILXTXOB-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.38, ALogP -1.26, HBA 10, HBD 5, PSA 160.44, QED 0.45
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: LVFANRYLYOVHFI-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.41, ALogP -0.87, HBA 10, HBD 5, PSA 160.44, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: INGLINQFJUMLPQ-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.43, ALogP -0.48, HBA 10, HBD 5, PSA 160.44, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: FZEBWDIAMQALDL-PFHKOEEOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: COWISZMOCNTFLF-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 433.86, ALogP 0.04, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1cccc(F)c1
InChIKey: FEXFEAGCZJXWRJ-OUKQBFOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccc(F)cc1
InChIKey: ZRKZJGQFXXVDFZ-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: FSBYFESMSCCEQW-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 33090 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.59, ALogP 6.16, HBA 4, HBD 0, PSA 30.93, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN(C)C)cc2)cc(OC)c1
InChIKey: IOACASOMKKWUGA-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 37460 nM (pChEMBL 4.429999828338623)
Descriptors: MW 383.53, ALogP 5.38, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: JJADWCGVNZDLII-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 89430 nM (pChEMBL 4.050000190734863)
Descriptors: MW 439.64, ALogP 6.94, HBA 4, HBD 0, PSA 30.93, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCC3)cc2)cc(OC)c1
InChIKey: TYJWJWNYNQXCKH-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 17580 nM (pChEMBL 4.75)
Descriptors: MW 409.57, ALogP 5.91, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCCC3)cc2)cc(OC)c1
InChIKey: FHGKGCQZIQACCT-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 29830 nM (pChEMBL 4.53000020980835)
Descriptors: MW 423.6, ALogP 6.3, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCCC3C)cc2)cc(OC)c1
InChIKey: QEPBSXPPRRCFDP-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 24270 nM (pChEMBL 4.619999885559082)
Descriptors: MW 437.62, ALogP 6.69, HBA 4, HBD 0, PSA 30.93, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCC(O)CC3)cc2)cc(OC)c1
InChIKey: BYHMWWZOULEMAD-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.6, ALogP 5.27, HBA 5, HBD 1, PSA 51.16, QED 0.36
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCOCC3)cc2)cc(OC)c1
InChIKey: LHGCFRKDUZMNLQ-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.57, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.35
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: CHSTYTAVTIUSBI-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.52, ALogP 5.39, HBA 4, HBD 0, PSA 30.93, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: YHXMXOIXOYVPAO-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.55, ALogP 5.78, HBA 4, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ODDLUJFKRBXEAV-INIZCTEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 464.49, ALogP 2.89, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: HBEKNGSODXFMMQ-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 402.45, ALogP 2.54, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: GAHXAXBPTNBDFH-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.34, ALogP 3.3, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: BPUYCCMTBNUYAN-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.89, ALogP 3.19, HBA 4, HBD 0, PSA 74.76, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: AMNQDPUKNDHUGB-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.44, ALogP 2.68, HBA 4, HBD 0, PSA 74.76, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2I)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: VZUJUIONFIJSIE-AWEZNQCLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2cccc(I)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: CGZTYJDMCMAZBO-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: JQQCMQLLJHRXIA-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CF)ccc32)cc1
InChIKey: DKRXATGOSDBMOO-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 432.47, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): CCN(CC)Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1C(=O)NO
InChIKey: KYHOTCHBABTOMI-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 10 mins prior to substrate addition by spectrophotometry
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.64, ALogP 4.36, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: PIGGZGJQYDLIOC-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.58, ALogP 6.17, HBA 4, HBD 0, PSA 30.93, QED 0.25
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: BHJFIDLOLKHINR-OUKQBFOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 97380 nM (pChEMBL 4.010000228881836)
Descriptors: MW 445.6, ALogP 6.56, HBA 4, HBD 0, PSA 30.93, QED 0.22
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: AVFUXTVJYXLXST-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 90350 nM (pChEMBL 4.039999961853027)
Descriptors: MW 459.63, ALogP 6.95, HBA 4, HBD 0, PSA 30.93, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: XNUWHVLVNUBDJT-CCEZHUSRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.66, ALogP 7.34, HBA 4, HBD 0, PSA 30.93, QED 0.17
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: HUTVEAXPXCBURP-FOCLMDBBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.68, ALogP 7.73, HBA 4, HBD 0, PSA 30.93, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
InChIKey: GRRRZGUPRWBZCH-CCEZHUSRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 89650 nM (pChEMBL 4.050000190734863)
Descriptors: MW 473.66, ALogP 7.34, HBA 4, HBD 0, PSA 30.93, QED 0.17
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
InChIKey: XPQCSVSGABSVCD-CCEZHUSRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1cccc(OC)c1
InChIKey: PPOSVTRUDAFCMW-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccc(OC)cc1
InChIKey: YBLRBPIBVJGKEZ-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1F
InChIKey: SCGDNTYOVUGZDM-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): CCCCNC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.Cl
InChIKey: YACNDAXAJJVWEY-ZSOUGHPYSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase in green coffee bean after 30 mins by spectrophotometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 261.32, ALogP -1.93, HBA 5, HBD 6, PSA 120.04, QED 0.2
Compound (SMILES): CCCCCCCCNC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.Cl
InChIKey: JFYWTZGSFCQYQJ-TWPGKBSFSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase in green coffee bean after 30 mins by spectrophotometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.43, ALogP -0.37, HBA 5, HBD 6, PSA 120.04, QED 0.21
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1ccccc1
InChIKey: YTSNWZDQHQNOFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 Y181C mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 2.78, HBA 6, HBD 0, PSA 70.3, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)cc1
InChIKey: ZDJFVFYJAYZNFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase G190A mutant expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 3.09, HBA 6, HBD 0, PSA 70.3, QED 0.49
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)c1
InChIKey: VIWUAOMHSRCSMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase G190A mutant expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): Cn1ncc2c1-c1sccc1C2NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: WXGWQKDHPDCEHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.54, ALogP 2.49, HBA 6, HBD 1, PSA 53.4, QED 0.71
Compound (SMILES): Cn1ncc2c1-c1sccc1C2NC(=O)CN1CCN(Cc2ccccc2F)CC1
InChIKey: MTNXXZOBDDKCSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 425.53, ALogP 2.62, HBA 6, HBD 1, PSA 53.4, QED 0.68
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)NC1c2cn[nH]c2-c2c(Br)sc(Br)c21
InChIKey: NJEFPRGKCUZVSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 551.31, ALogP 4, HBA 5, HBD 2, PSA 64.26, QED 0.5
Compound (SMILES): Cn1ncc2c1-c1c(Br)sc(Br)c1C2NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: ZNDVGZNYUFTVCI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BuChE using butyrylthiocholine chloride by spectrophotometry
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 565.34, ALogP 4.01, HBA 6, HBD 1, PSA 53.4, QED 0.51
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)NC1c2cnn(-c3ccccc3)c2-c2c(Br)sc(Br)c21
InChIKey: PWBQKEZBWGBFSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 627.41, ALogP 5.46, HBA 6, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): Cn1ncc2c1-c1c(Br)sc(Br)c1C2NC(=O)CN1CCN(Cc2ccccc2F)CC1
InChIKey: PPGMIPTWTYYHRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 583.33, ALogP 4.15, HBA 6, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)CN1CCN(Cc3ccccc3)CC1)c1cnn(C)c1-2
InChIKey: VLPKJIWBKUILOL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 461.57, ALogP 2.44, HBA 7, HBD 1, PSA 71.86, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)CN1CCN(Cc3ccccc3)CC1)c1cnn(-c3ccccc3)c1-2
InChIKey: TVRBKNAHQZCAIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 523.64, ALogP 3.89, HBA 7, HBD 1, PSA 71.86, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cnn(C)c1-2
InChIKey: WTKCPVAHKQZXKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 479.56, ALogP 2.58, HBA 7, HBD 1, PSA 71.86, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cnn(-c3ccccc3)c1-2
InChIKey: DWPVIADNDHFBJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 541.63, ALogP 4.03, HBA 7, HBD 1, PSA 71.86, QED 0.36
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3ccccc3)cnc2[nH]1)C(F)(F)F
InChIKey: FVVCINVYALBDMF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(C(C)C)ncc2[nH]1)C(F)(F)F
InChIKey: GODBXMQWXMDZOL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 437.48, ALogP 5.73, HBA 3, HBD 2, PSA 61.8, QED 0.48