lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: SLCGYDDEOWNJOG-DYTHMOEWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.4, ALogP 0.51, HBA 7, HBD 1, PSA 121.14, QED 0.77
Compound (SMILES): CC[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: UFTKTBWPOHTACP-LJZXGAKHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.43, ALogP 0.9, HBA 7, HBD 1, PSA 121.14, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: RHPZBKXTMSAMEU-YECZQDJWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.43, ALogP 0.9, HBA 7, HBD 1, PSA 121.14, QED 0.76
Compound (SMILES): CC(C)(CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: RUUMSRLPLPRFKH-YECZQDJWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 427.43, ALogP 0.9, HBA 7, HBD 1, PSA 121.14, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6nccnc56)CC4)cccc3[nH]2)cc1
InChIKey: MRIRODCBQYGJJC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.63, ALogP 5.79, HBA 5, HBD 1, PSA 60.94, QED 0.36
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccnc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PKTRJBHHHJTIKB-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 518.62, ALogP 2.4, HBA 8, HBD 4, PSA 165.4, QED 0.27
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc2ccccc2s1
InChIKey: YVVUNRMBZMUVGH-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 491.6, ALogP 2.49, HBA 7, HBD 4, PSA 152.51, QED 0.3
Compound (SMILES): CC(C)(C)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
InChIKey: BBDWOHDPFZUDCG-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 497.64, ALogP 2.64, HBA 7, HBD 4, PSA 152.51, QED 0.35
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: TVACPPPZSYJRFO-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 552.08, ALogP 3.66, HBA 7, HBD 4, PSA 152.51, QED 0.25
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: DANIDPUWXPDMNG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.39, ALogP 3.52, HBA 5, HBD 0, PSA 56.48, QED 0.52
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): CC(C)Cn1cnc2c(N)ncnc21
InChIKey: LCEAETGVBDMRDT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.06, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): CC(C)Cn1cnc2ncnc(N)c21
InChIKey: MTYBVEYDFQNTBG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.06, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): CC(C)Cn1c(Br)nc2c(N)ncnc21
InChIKey: RLPKQFORPDRBQT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.13, ALogP 1.83, HBA 5, HBD 1, PSA 69.62, QED 0.84
Compound (SMILES): CCCCn1cnc2c(N)ncnc21
InChIKey: BKXMJMZKKNIYRD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 191.24, ALogP 1.21, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCCC1
InChIKey: IVKXIMVGTFMPDF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 296.17, ALogP 2.68, HBA 5, HBD 1, PSA 69.62, QED 0.82
Compound (SMILES): CCCCn1c(Br)nc2c(N)ncnc21
InChIKey: FKNNQOCJLMQVAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 270.13, ALogP 1.97, HBA 5, HBD 1, PSA 69.62, QED 0.87
Compound (SMILES): C=CCCn1cnc2c(N)ncnc21
InChIKey: LMZZJSTVOIDJFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 189.22, ALogP 0.98, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): C=CCCn1c(Br)nc2c(N)ncnc21
InChIKey: PZPGDJLTSOBNOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.12, ALogP 1.75, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): COc1cc(Oc2ccccc2S(C)(=O)=O)cc(C(=O)Nc2nc(C)cs2)c1
InChIKey: BELWZEMIWDMPBA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.5, ALogP 3.91, HBA 7, HBD 1, PSA 94.59, QED 0.65
Compound (SMILES): CCOc1cc(Oc2ccccc2S(C)(=O)=O)cc(C(=O)Nc2nc(C)cs2)c1
InChIKey: VWPILIORFJIIEF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.52, ALogP 4.3, HBA 7, HBD 1, PSA 94.59, QED 0.6
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3S(C)(=O)=O)cc(OC(C)C)c2)n1
InChIKey: HEURRWQIVIAYGR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 446.55, ALogP 4.69, HBA 7, HBD 1, PSA 94.59, QED 0.57
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3)cc(Oc3ccccc3S(C)(=O)=O)c2)n1
InChIKey: KIHFPLPVTMXHFP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 480.57, ALogP 5.69, HBA 7, HBD 1, PSA 94.59, QED 0.37
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1C#CCCCCO
InChIKey: GHMWSEXOXIGBSO-XMZRARIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 243.35, ALogP 2.26, HBA 2, HBD 2, PSA 46.25, QED 0.62
Compound (SMILES): C#Cc1cccc([C@H]2C[C@@H]2CN)c1.Cl
InChIKey: ZMXHZUNYGHHQSC-MNMPKAIFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 171.24, ALogP 1.73, HBA 1, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(C#CCCCCO)c1
InChIKey: URRHUKYYHCWCKU-QNBGGDODSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 243.35, ALogP 2.26, HBA 2, HBD 2, PSA 46.25, QED 0.62
Compound (SMILES): NNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: GGNICRLLGZPDME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.24, ALogP 0.17, HBA 6, HBD 4, PSA 156.04, QED 0.27
Compound (SMILES): Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1
InChIKey: SJAGNBCHAAJNEQ-CMPLNLGQSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS
Measurement: Ki = 366.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 250.35, ALogP -0.23, HBA 5, HBD 4, PSA 83.2, QED 0.52
Compound (SMILES): N[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](CS)C(=O)O)Cc1ccccc1
InChIKey: AJOZKVQUUGUUPJ-CEXWTWQISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 444.56, ALogP 0.97, HBA 5, HBD 6, PSA 133.55, QED 0.29
Compound (SMILES): Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: YVRXLIZIXFSPTI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 278.27, ALogP 1.01, HBA 7, HBD 1, PSA 91.1, QED 0.56
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4ncccc4n3c2=O)cc1
InChIKey: OHFFWHQQVKAIFS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.3, ALogP 1.02, HBA 8, HBD 1, PSA 100.33, QED 0.59
Compound (SMILES): Nc1nc2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12
InChIKey: BQGQSBDUMCBKES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 296.26, ALogP 1.15, HBA 7, HBD 1, PSA 91.1, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCOC(=O)c2cccnc2)cc1
InChIKey: YPFKJHJILXIYNQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.42, ALogP 2.82, HBA 6, HBD 3, PSA 106.34, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: JUZVLELTCCUPPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 515.58, ALogP 5.68, HBA 7, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: LJHWIRSYGZWIAK-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 311.29, ALogP 2.65, HBA 4, HBD 3, PSA 103.7, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: YVNMZKAPRJHYGQ-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.32, ALogP 2.58, HBA 4, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: AVVKBEFAWUVRHA-WQLSENKSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 301.25, ALogP 2.24, HBA 5, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2ccccc2O)c1
InChIKey: ZZIQWIGKZWJIBJ-DHDCSXOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 327.29, ALogP 2.35, HBA 5, HBD 4, PSA 123.93, QED 0.38
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1
InChIKey: XFEFBRMJDNUNNK-AUWJEWJLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.29, ALogP 2.17, HBA 9, HBD 4, PSA 210.21, QED 0.17
Compound (SMILES): CC(C)(CC(=O)N1Cc2ccccc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: AUSAWMPCELFSAB-KUGOCAJQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 354.45, ALogP 1.79, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): CC(C)(CC(=O)N1CCc2ccccc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: IJJUESTYYWWGJS-JUOYHRLASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 1.83, HBA 4, HBD 1, PSA 90.43, QED 0.88
Compound (SMILES): CC(C)(CC(=O)N1CCc2ccsc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: ISHOTCCXPAEWAF-SQQLFYIASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.51, ALogP 1.89, HBA 5, HBD 1, PSA 90.43, QED 0.87
Compound (SMILES): COC[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: RSWQHCGWAGJWPY-ZPQOTBKHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 350.46, ALogP 0.88, HBA 5, HBD 1, PSA 99.66, QED 0.77
Compound (SMILES): CCOC(=O)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
InChIKey: SYAMEMREWUISRT-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 513.6, ALogP 1.52, HBA 9, HBD 4, PSA 178.81, QED 0.23
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: ASPRSETUDJADCR-DEOSSOPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 593.73, ALogP 4.67, HBA 7, HBD 4, PSA 152.51, QED 0.17
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1
InChIKey: LBOMHEXDQUUXCW-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 547.66, ALogP 3.02, HBA 8, HBD 4, PSA 161.74, QED 0.24
Compound (SMILES): COc1cccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)c1
InChIKey: YAOSRECXNLRTGR-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 547.66, ALogP 3.02, HBA 8, HBD 4, PSA 161.74, QED 0.24
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O
InChIKey: YGNCGRVNRKDKCS-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.39, ALogP 2.97, HBA 4, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O
InChIKey: YGNCGRVNRKDKCS-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.39, ALogP 2.97, HBA 4, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)O
InChIKey: MFYWCBCSORYQGC-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.5, ALogP 2.35, HBA 6, HBD 3, PSA 142.78, QED 0.51
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2oc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)O
InChIKey: MFYWCBCSORYQGC-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.5, ALogP 2.35, HBA 6, HBD 3, PSA 142.78, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2C1CC1
InChIKey: QKMZACGKMJHVSI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 175.19, ALogP 0.74, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): C=CCn1c(Br)nc2c(N)ncnc21
InChIKey: RSFSQISQTSQYRO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 254.09, ALogP 1.36, HBA 5, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2C1CCC1
InChIKey: JGFAEEKLMAWINF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 189.22, ALogP 1.13, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCC1
InChIKey: ODVHXPRTEZXIFW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 268.12, ALogP 1.9, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCC1
InChIKey: UIZPGNXMMMDTHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.15, ALogP 2.29, HBA 5, HBD 1, PSA 69.62, QED 0.81
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCCCC1
InChIKey: JMSCEGYZXSOMTL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.2, ALogP 3.07, HBA 5, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3)cc(Oc3cccc(S(C)(=O)=O)c3)c2)n1
InChIKey: HIIFXHKMMZQKBP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 480.57, ALogP 5.69, HBA 7, HBD 1, PSA 94.59, QED 0.37
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)n1
InChIKey: KHTKOMCOPPNVRX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 480.57, ALogP 5.69, HBA 7, HBD 1, PSA 94.59, QED 0.37
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cccc(S(C)(=O)=O)c3)cc(OC(C)C)c2)n1
InChIKey: CRYYJJWVCVRMJC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.55, ALogP 4.69, HBA 7, HBD 1, PSA 94.59, QED 0.57
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)n1
InChIKey: ZNRKDXPBZXBAKF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.55, ALogP 4.69, HBA 7, HBD 1, PSA 94.59, QED 0.57
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCC4)nc23)cc1Cl
InChIKey: SYNRBWNXNMPXNT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor in CHO membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.31, ALogP 6.82, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: FOKNRHPLVHWJHK-SFTMMTGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 731.17, ALogP 7.42, HBA 6, HBD 2, PSA 117.17, QED 0.15
Compound (SMILES): CN(C)C(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: WNAGPXLWCXTEKT-ZVYOEZKJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 760.21, ALogP 6.92, HBA 6, HBD 2, PSA 120.41, QED 0.15
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: ZSTUCVJIVAHYMQ-JGQLGTQQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 747.17, ALogP 7.01, HBA 7, HBD 2, PSA 126.4, QED 0.12
Compound (SMILES): CC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: TWBMCOZHTPQAMF-LAUDKDLHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 627.02, ALogP 5.42, HBA 6, HBD 2, PSA 117.17, QED 0.31
Compound (SMILES): CN(C)C(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: XBVUQVTXEGEKML-BPWUHNBSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 656.06, ALogP 4.92, HBA 6, HBD 2, PSA 120.41, QED 0.32
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: WFLUSHRKBAULOF-KGUVVTLUSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain after 10 mins
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 643.02, ALogP 5.01, HBA 7, HBD 2, PSA 126.4, QED 0.25
Compound (SMILES): N#C/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: SHXKEOQRJUQIDC-DGQXCUQSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 609.99, ALogP 5.36, HBA 6, HBD 2, PSA 123.89, QED 0.33
Compound (SMILES): NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIKey: BETYXZSFUFTOLC-GXSJLCMTSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS
Measurement: Ki = 416.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 235.34, ALogP -0.66, HBA 5, HBD 4, PSA 88.99, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
InChIKey: JDRSQGJWTVRNGM-QFBILLFUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1
InChIKey: VWCMAGONQJHIJZ-LPHOPBHVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Nc1nc2ncccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: ZAJOYJVAHSHWOQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 294.27, ALogP 0.72, HBA 8, HBD 2, PSA 111.33, QED 0.53
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ncccc3n12
InChIKey: JIBITRQNBXVGNX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.42, ALogP 3.17, HBA 7, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ncccc3n12
InChIKey: NWDKFYOWSMUWPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.39, ALogP 2.78, HBA 7, HBD 1, PSA 77.11, QED 0.62
Compound (SMILES): CC(=O)Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: GIJZFJXINUOMDZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 320.31, ALogP 1.39, HBA 7, HBD 1, PSA 94.18, QED 0.6
Compound (SMILES): O=C(Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1
InChIKey: AAGFKZWKWAMJNP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.38, ALogP 2.68, HBA 7, HBD 1, PSA 94.18, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: VCASEALJISDVCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 516.57, ALogP 5.07, HBA 8, HBD 4, PSA 147.81, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: WSOUPZRFRJNSQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 521.61, ALogP 5.74, HBA 8, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)cn3)c2)cc1
InChIKey: XNLVVTGACFLHMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 501.55, ALogP 5.37, HBA 7, HBD 4, PSA 134.92, QED 0.22
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)c1O
InChIKey: GDPVBHMSYSVKFB-DHDCSXOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.32, ALogP 2.66, HBA 5, HBD 4, PSA 123.93, QED 0.38
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: SCQPCRGVTDXYLZ-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 341.32, ALogP 2.66, HBA 5, HBD 3, PSA 112.93, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)c1
InChIKey: QGQQGLUUHQPORW-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 341.32, ALogP 2.66, HBA 5, HBD 3, PSA 112.93, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)cc1
InChIKey: VWMNJOXGUKMMSW-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 341.32, ALogP 2.66, HBA 5, HBD 3, PSA 112.93, QED 0.42
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: ZEGCNTQIBGEXIV-DHDCSXOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 345.74, ALogP 3.3, HBA 4, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: UIAPSHDVVALLPG-ZCGPAKHCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.44, ALogP 1.26, HBA 4, HBD 1, PSA 90.43, QED 0.84
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ORIBHNNMIXHHJW-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 552.08, ALogP 3.66, HBA 7, HBD 4, PSA 152.51, QED 0.25
Compound (SMILES): CC(C)c1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1
InChIKey: IVFPOHHSUTWRCH-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 559.71, ALogP 4.13, HBA 7, HBD 4, PSA 152.51, QED 0.23
Compound (SMILES): N[C@@H](CCCCNS(N)(=O)=O)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: RSERVPWYQIBMMZ-LBPRGKRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.5, ALogP 1.04, HBA 6, HBD 4, PSA 140.2, QED 0.48
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccc(Cl)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: SMAZYQRVLCYYEC-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 552.08, ALogP 3.66, HBA 7, HBD 4, PSA 152.51, QED 0.25
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(=O)(=O)C(C)C)ccc3c2c1)C(=O)O
InChIKey: SMWVRODLVRVTBW-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.55, ALogP 3.12, HBA 6, HBD 3, PSA 142.78, QED 0.46
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIKey: NSGAOCYSLOCKGW-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 521.57, ALogP 3.38, HBA 8, HBD 3, PSA 168.81, QED 0.31
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(=O)(=O)c4ccccc4)ccc3c2c1)C(=O)O
InChIKey: XWRCGYJBDCRHCY-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 502.57, ALogP 3.77, HBA 6, HBD 3, PSA 142.78, QED 0.33
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(C)(=O)=O)cc12)C(=O)O
InChIKey: PASQOFLVNKNUQM-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 440.5, ALogP 2.35, HBA 6, HBD 3, PSA 142.78, QED 0.51
Compound (SMILES): Nc1ncnc2ncn(CCO)c12
InChIKey: XOMKQMGJBJAMCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 179.18, ALogP -0.6, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCO
InChIKey: HPCQLQBYCLLETI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 258.08, ALogP 0.16, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2CCCO
InChIKey: BLZBVHFRNUTFCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Nc1ncnc2ncn(CCCO)c12
InChIKey: NNEBGUABQWKLQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCCO
InChIKey: MUZYIFHIQGFDMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 272.11, ALogP 0.55, HBA 6, HBD 2, PSA 89.85, QED 0.8
Compound (SMILES): CC(O)Cn1cnc2c(N)ncnc21
InChIKey: MJZYTEBKXLVLMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CC(O)Cn1cnc2ncnc(N)c21
InChIKey: GJQYTEXMDZPNSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CC(O)Cn1c(Br)nc2c(N)ncnc21
InChIKey: MMKXSEBGGSBLDX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 272.11, ALogP 0.55, HBA 6, HBD 2, PSA 89.85, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
InChIKey: WPVMVODGPNYYEV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of Plasmodium falciparum DHODH F227A mutant
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 275.31, ALogP 3.33, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccccc2F)n2ncnc2n1
InChIKey: OQEKLEKKUBIMTA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.25, ALogP 2.32, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): Cc1cc(Nc2ccccc2C)n2ncnc2n1
InChIKey: IBFDNTZQRMCCCF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 2.48, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): N[C@@H](CNC(=O)[C@H](CS)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)Cc1ccccc1
InChIKey: KYTVYAHITKWPQZ-QYZOEREBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 444.56, ALogP 0.97, HBA 5, HBD 6, PSA 133.55, QED 0.29
Compound (SMILES): N[C@@H](CNC(=O)[C@H](CS)NC(=O)N[C@H](CS)C(=O)O)Cc1ccccc1
InChIKey: NXQLRNYRISPEJE-FRRDWIJNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 400.53, ALogP -0.35, HBA 6, HBD 7, PSA 133.55, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: OVFCDZQJPCPHSH-PMPSAXMXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.54, ALogP 0.77, HBA 5, HBD 6, PSA 133.55, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VBKKXTBNAIMPDT-ILXRZTDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 428.58, ALogP 0.48, HBA 6, HBD 6, PSA 133.55, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: PWWAJFDRORIJNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.41, ALogP 2.61, HBA 7, HBD 1, PSA 94.18, QED 0.5
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ncccc4n3c2=O)cc1
InChIKey: ZUQSIVIEDRMHRP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.41, ALogP 2.69, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: MRYPGIZXEPTDIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 486.49, ALogP 3.92, HBA 8, HBD 0, PSA 102.46, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
InChIKey: DOTPRVGBFHKZSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 506.59, ALogP 6.04, HBA 7, HBD 4, PSA 122.03, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: MMIKNEYLJPHVLH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 520.62, ALogP 6.34, HBA 7, HBD 4, PSA 122.03, QED 0.19
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cn1
InChIKey: COKPSJDRWXOYAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 507.58, ALogP 5.43, HBA 8, HBD 4, PSA 134.92, QED 0.22
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: LSLRLUDNDMWLQP-DHDCSXOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 345.74, ALogP 3.3, HBA 4, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PWHXQHXPOVQAEY-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 501.63, ALogP 2.44, HBA 6, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QCRAMTOFBDZBRZ-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 502.62, ALogP 2.9, HBA 6, HBD 5, PSA 155.31, QED 0.26
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: VXMGYZIPWGFENK-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 534.64, ALogP 2.72, HBA 6, HBD 5, PSA 155.31, QED 0.23
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MKCHJUTTYARUOA-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 537.69, ALogP 2.2, HBA 7, HBD 4, PSA 160.35, QED 0.24
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(=O)(=O)CC(F)(F)F)cc12)C(=O)O
InChIKey: RBTRVKIWYJFOJW-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.5, ALogP 3.28, HBA 6, HBD 3, PSA 142.78, QED 0.42
Compound (SMILES): COC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIKey: ZDYXONOHFKVMSQ-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): CCCOC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIKey: KKGJFHSYGOMRAH-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.5, ALogP 3.93, HBA 6, HBD 3, PSA 134.94, QED 0.47