lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc3ccccc3c2)cc1
InChIKey: NVEXRVNVTDIFFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CCCC3)c12
InChIKey: WFOYYCHNXIBNJA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 217.27, ALogP 2.22, HBA 2, HBD 2, PSA 61.54, QED 0.77
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3c[nH]c(-c4ccccc4)n3)CCCC2)cc1
InChIKey: FWWDOIFRDPDMSA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 390.44, ALogP 3.65, HBA 4, HBD 4, PSA 107.11, QED 0.39
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: VOZQRPZNBJISMA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells measured after 30 mins by FluxOR dye based FLIPR TETRA assay
Measurement: IC50 = 96220 nM (pChEMBL 4.019999980926514)
Descriptors: MW 506.65, ALogP 7.01, HBA 3, HBD 2, PSA 67.43, QED 0.12
Compound (SMILES): OC(CN1CCC2(CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1)c1ccccc1
InChIKey: KCDKRLPOCAPTCW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from DAT (unknown origin) transiently expressed in COS7 cells incubated for > 90 mins by beta scintillation counting method
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 522.71, ALogP 6.31, HBA 4, HBD 1, PSA 26.71, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4F)cccn23)cn1.Cl
InChIKey: LKXRSVMSDSUZLY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 assessed as reduction in metabolite formation using CEC as substrate incubated for 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.51, ALogP 5.59, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)NC2CCC2)nn1CC(C)C
InChIKey: NCXHRJGXCGCKIB-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AGTR1 stably expressed in CHO cells assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 sec by calcium 5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.69, ALogP 5.01, HBA 6, HBD 2, PSA 94.48, QED 0.32
Compound (SMILES): CCCCCC(O)/C=C/c1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIKey: VJOKJQWLVBLRPZ-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.35, ALogP 5.05, HBA 4, HBD 2, PSA 79.53, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)CCCc4cn(CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: SVYYVGZMWJYFIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using MBP substrate and [gamma-33P]-ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1087.13
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C3(C(=O)Nc4ccc(C(=O)NO)cc4)CCCC3)cc2)c1
InChIKey: LXUDZYCOGQLEHS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 444.49, ALogP 4.62, HBA 4, HBD 4, PSA 115.73, QED 0.33
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ncc(C(F)(F)F)cc2Cl)C1
InChIKey: LTZZDIGOHHZSSD-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5-HT2B (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 560.9, ALogP 4.74, HBA 6, HBD 0, PSA 85.8, QED 0.47
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2)on1
InChIKey: KEHIQDJENNRLHR-RRPUWOKSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Agonist activity at rat KOR expressed in CHOK1 cells assessed as increase in cAMP accumulation measured after 10 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.62, ALogP 1.63, HBA 7, HBD 3, PSA 133.64, QED 0.43
Compound (SMILES): Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCCCCC(=O)O
InChIKey: PZVNGYWXLMIOJJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by semi-automatic patch clamp assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 444.53, ALogP 6.19, HBA 5, HBD 1, PSA 77.49, QED 0.28
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CCCC[C@H]3C)c12
InChIKey: ISZNDMVFJQJILW-SCZZXKLOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 245.33, ALogP 2.85, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NTZJQYISEKJEPR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.36, ALogP 4.06, HBA 4, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): c1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1
InChIKey: NUTLDYDKKRBTHZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch S8 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 3.45, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: YZNIHXUBUWEUCM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 459.55, ALogP 4.14, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: GNKOEDGFOSONTA-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 512.64, ALogP 1.36, HBA 6, HBD 3, PSA 127.5, QED 0.42
Compound (SMILES): CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C
InChIKey: JKCSODVERGVDLT-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Mus musculus
UniProt: O88508
Assay: Binding affinity to murine DNMT3A catalytic domain assessed as enzyme-DNA complex formation at 15 uM using 30-mer duplex DNA (17 AT bp) as substrate preincubated for 30 mins followed by enzyme addition by fluorescence polarization assay (Rvb = 0.9 +/- 0.1 uM)
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.44, ALogP 4.2, HBA 4, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCCCCC(O)CCc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIKey: ALCYGSHSWNBKSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.37, ALogP 4.97, HBA 4, HBD 2, PSA 79.53, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(B(O)O)cc3)ncc2C(F)(F)F)c1
InChIKey: LMWZRTIJZLQQJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 891.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.19
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: NDCHJRYZZHZGFB-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.66, ALogP 3.59, HBA 8, HBD 1, PSA 111.99, QED 0.32
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1)c1ccccc1
InChIKey: NQRGELAKIXGDPL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 392.26, ALogP 5.24, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): Cc1ccc(CCC(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: FQMIZBVHHLXLIS-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.38, ALogP 2.86, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC)cc1F
InChIKey: YJAJIUQWHLPNJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19D/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 449.49, ALogP 4.33, HBA 7, HBD 3, PSA 101.3, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: ACBPWSNWSZTILP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 332.4 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.42, ALogP 1.07, HBA 4, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1cccc(Cl)c1)OCC1CCNCC1
InChIKey: HLWLKLSVJQAUNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in HEK293 cells assessed as increase in IP1 accumulation incubated for 90 min by TR-HTRF assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 362.83, ALogP 4.69, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CC(C)(C#N)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C#N)c1
InChIKey: RJTDRNOTQRMDCY-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 using myelin basic protein as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 446.56, ALogP 2.85, HBA 8, HBD 3, PSA 157.74, QED 0.61
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: GVHHLMQCEJPCGL-MQGJPIDWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Binding affinity to West Nile virus NS2B-NS3 protease
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.57, ALogP 2.14, HBA 4, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UZFAJZFVDWTHKZ-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 968.13, ALogP -2.68, HBA 12, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CCN(CC(F)(F)F)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: IEEYFJFKQLDSES-JTQLQIEISA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 673.49, ALogP 4.87, HBA 7, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): CC[C@@H](O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: PEYDBQHSYMRJSL-BJKOFHAPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 556.75, ALogP 4.96, HBA 7, HBD 3, PSA 114.71, QED 0.29
Compound (SMILES): CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cccc(C(C)(C)C)c1
InChIKey: DKPKTCLHWHWWML-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.48, ALogP 3.32, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccncc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: NDCYYZKYWWWIHX-RXJSGBQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: UHZMCBKFZIOFLI-DVNJHFJZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 481.64, ALogP 2.73, HBA 6, HBD 4, PSA 120.58, QED 0.46
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(Sc3ccccc3)cc2)CO1.[I-]
InChIKey: AQJOCKZWSDAGCY-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): Nc1nc(N2CCC(N3Cc4ccccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: TYNJYIOCKJBQLY-FQEVSTJZSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human AMCase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.96, ALogP 3.52, HBA 6, HBD 2, PSA 83.3, QED 0.65
Compound (SMILES): O=C(CCCCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: PXMFCTWQJNQTTE-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.41, ALogP 3.33, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)C(=O)NCCc1ccccc1
InChIKey: SPZRGZXCLKMLCA-MDZDMXLPSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 358.24, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: MYGVGPGFPDQQRX-AHWVRZQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccc(Sc3ccccc3)cc2)O1.[I-]
InChIKey: KGZLPPBFBULZNG-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): CCCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VNXTXEWWUBRVQD-IAPPQJPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CCc4ccccc4)cc3)[nH]c2c1
InChIKey: WWUAIIGXFQPFMA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 355.44, ALogP 5.11, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cnco1
InChIKey: GKOCUWKOXITQPF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement [3H]NECA from adenosine A3 receptor in human HeLa cell membranes incubated for 180 mins by scintillation counting method
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): O=C(N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
InChIKey: GYRPAYDYHMZXQT-KZULUSFZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 assessed as level of phosphorylation in presence of peptide substrate FITC-KGGEEEEYFELVKK and ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 0.65, HBA 8, HBD 3, PSA 108.2, QED 0.64
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
InChIKey: JUPJHVDBZIVSFN-ALTRSKMRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte lysate system assessed as reduction in ARCA mRNA cap-dependent translation measured after 60 mins by luciferase reporter gene based luminescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473.3, ALogP -2.31, HBA 12, HBD 6, PSA 226.42, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIKey: YBHXIMPOGZHPJE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 449.94, ALogP 4.52, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCCCc1cccc(n1)Nc1cc2ccn1
InChIKey: BUEIIDNJPLCPBE-BXKMTCNYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.51, ALogP 2.18, HBA 7, HBD 2, PSA 120.24, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([C@H](N)c4ccccc4)cc3)sc2c1
InChIKey: BHOBUXPHKZSABC-HXUWFJFHSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs in presence of oleate by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.48, ALogP 4.61, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): COC(=O)C1=Cc2ccccc2OC(=O)C1
InChIKey: VYYOBIPGDFUPNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 352.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 218.21, ALogP 1.55, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): COC(=O)C1=Cc2ccc(C)cc2OC(=O)C1
InChIKey: URVAGYDVWYCQJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 184.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 232.24, ALogP 1.86, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): COC(C)(C)Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(F)c1C(F)F
InChIKey: VHGGVTVFPZUWCU-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 658.64, ALogP 5.79, HBA 9, HBD 2, PSA 144.51, QED 0.23
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1C[C@@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FHNMOTPPVMNTJS-JCAOREMYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)CN(C)Cc4ccccn4)c3)[nH]c2c1
InChIKey: XZFRSRFJZMNCHJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 385.47, ALogP 4, HBA 4, HBD 2, PSA 73.91, QED 0.53
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(CC3CCC3)c12
InChIKey: CSFVNWLUHMFCDB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 217.27, ALogP 1.9, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): CC(C)Nc1cc(Nc2ccn3nccc3n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: OUCUNVKXSOPBBS-OAHLLOKOSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human wild type partial length TNIK (D4-K311 residues) expressed in bacterial expression system
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.47, ALogP 2.53, HBA 8, HBD 4, PSA 116.47, QED 0.45
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(Cl)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ODNKSLDGFCIXQD-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.83, ALogP 3.57, HBA 5, HBD 1, PSA 78.16, QED 0.85
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SXMUBPOUNKVXGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19D/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 545.69, ALogP 4.58, HBA 9, HBD 3, PSA 107.78, QED 0.22
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1C#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: CEYIJYHWWSYEHH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 358.28, ALogP 3, HBA 3, HBD 2, PSA 90.19, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: NGJNMKMKJJDMSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 541.65, ALogP 3.06, HBA 5, HBD 2, PSA 121.01, QED 0.32
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: UHGQXGAUHHFUOQ-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 586.62, ALogP 6.5, HBA 5, HBD 2, PSA 96.36, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N(C)C)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: SAAQULZVCGXAGU-HKUYNNGSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 10.16 nM (pChEMBL 7.989999771118164)
Descriptors: MW 478.62, ALogP 0.38, HBA 5, HBD 3, PSA 117.85, QED 0.51
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: SWDGVAFIVYUMQP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.6, ALogP 4.55, HBA 6, HBD 0, PSA 67.37, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: WAFHXBBZJZYUIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 434.59, ALogP 4.08, HBA 7, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1
InChIKey: WGLIKNZYPIHIIX-ABAIWWIYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: YQUGIKQEENWNGB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.26, ALogP 3.08, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: YXBNXFSNSLDHKY-BPSUTHQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 613.8, ALogP 6.88, HBA 6, HBD 1, PSA 58.06, QED 0.21
Compound (SMILES): Nc1nc(-c2ccc(OCCN3CCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: SFXLMSXZEZYXTH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cylase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.49, ALogP 2.6, HBA 8, HBD 1, PSA 90.68, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: NWCMJMNRRAXNGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 458.65, ALogP 3.96, HBA 6, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1nnc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: LGTJXGQYVPTOBO-NOZRDPDXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 532.69, ALogP 4.85, HBA 7, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): O=C(CCc1ccc(F)cc1)C(=O)NCCc1ccccc1
InChIKey: PPIIDAXUBPUPCU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.35, ALogP 2.69, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CC2(C1)CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ACZCWVKQNYAZBA-VWLOTQADSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
InChIKey: SEDFZSHSBUXKAC-NIYFSFCBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 450.55, ALogP 4.43, HBA 6, HBD 2, PSA 95.63, QED 0.41
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: QJLPBILWULBJIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cylase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.54, ALogP 2.94, HBA 8, HBD 2, PSA 110.55, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(C(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: FLLAWNDMKTUKDD-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 476.58, ALogP 1.81, HBA 5, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GXBGXAGPQGPDAS-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.38, ALogP 5.69, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): COc1cccc(-c2ccc(COC3(C)CN(C#N)C3)cc2)c1
InChIKey: XYFPPQFRZROGKN-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 308.38, ALogP 3.43, HBA 4, HBD 0, PSA 45.49, QED 0.79
Compound (SMILES): Nc1cc(-c2cc(Cl)cc3c2OC(C(=O)N2CCNCC2)C3)ccn1
InChIKey: JGHCITCCEQEXTL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of human GST-tagged UCHL3 expressed in Escherichia coli assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 358.83, ALogP 1.72, HBA 5, HBD 2, PSA 80.48, QED 0.85
Compound (SMILES): Cl.c1cncc(OC[C@@H]2CC[C@H]3C[C@H]3N2)c1
InChIKey: PFSFLKSPONYNDS-QWKNWCOOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 204.27, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): NCc1ccc(-n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)cc1
InChIKey: NWDBVLSETFMUHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.35, ALogP 4.5, HBA 3, HBD 2, PSA 59.63, QED 0.57
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCC[C@H]1c1ccccc1
InChIKey: ZQLXKBSRZJIKFS-IBGZPJMESA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 4.6, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DPYRBTRNWOLMCY-OFNKIYASSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 497.62, ALogP 1.57, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): CCC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: FFRROTXFBYUZQR-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 534.66, ALogP 4.05, HBA 7, HBD 2, PSA 111.55, QED 0.32
Compound (SMILES): N[C@@H](c1ccc(-n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)cc1)C(F)(F)F
InChIKey: JQZZMLROBKQJFL-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.35, ALogP 5.6, HBA 3, HBD 2, PSA 59.63, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1-c1ccccc1
InChIKey: YKXRPQKGOAZEFQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP5 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 289.33, ALogP 4.8, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc2nc(N)sc2c1-3
InChIKey: WMIVISJOMKDPGX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in HEKT cells incubated for 90 mins by microbeta counting method
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 307.42, ALogP 3.63, HBA 4, HBD 1, PSA 42.15, QED 0.69
Compound (SMILES): O=C(O)C(=O)Nc1ccc(/C=C\c2ccccc2)cc1
InChIKey: OTGXVFHPSDRWPP-SREVYHEPSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 267.28, ALogP 2.88, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4=CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: KTHFYGORXCBACY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 7532 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.52, ALogP 5.13, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(S(=O)(=O)c3ccccc3)cc2)CO1.[I-]
InChIKey: JJULADUBKGXRRF-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 2.68, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): CC1Cc2cc(Cl)ccc2C(=O)N1c1cccnc1
InChIKey: WMKQOCDZQCICSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.74, ALogP 3.33, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CN1CCN(C(=O)C(=O)CCc2ccc(Cl)cc2)CC1
InChIKey: LADNIQDSVGFHIP-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.78, ALogP 1.62, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKAQPLPTEMRXQC-CQZYUETHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine human delta opioid receptor expressed in CHO cell membranes after 1 hr by micro beta2 scintillation counting method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1295.42
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5F)c(=O)c4c3)cc12
InChIKey: SPBXSKMMCUDAAJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe based RT-PCR analysis
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 660.67, ALogP 6.01, HBA 7, HBD 1, PSA 114.51, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCNCC3)nc12
InChIKey: SQHSDIUUVPLPDO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UJZNKWHHQIIKBC-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 466.65, ALogP 4.01, HBA 6, HBD 0, PSA 56.75, QED 0.43
Compound (SMILES): CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JNLSRHMNMMIQOM-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.31, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.65