lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2ccc(CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1
InChIKey: OLVFJUIGXOLSTO-ULIFNZDWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 557.67, ALogP 6.69, HBA 7, HBD 1, PSA 106.42, QED 0.21
Compound (SMILES): CCn1cc(NC(=O)O[C@H](C)c2ccc(C)cc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: AESUSFMAVWWRCS-HXUWFJFHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 518.68, ALogP 6.36, HBA 7, HBD 2, PSA 79.62, QED 0.3
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: BOOYHBPHFVNWNH-OAHLLOKOSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 453.95, ALogP 5.36, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): Cn1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cn1
InChIKey: QPPOEUPTBLXXKK-LMUOQGPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 574.73, ALogP 5.54, HBA 7, HBD 1, PSA 72.64, QED 0.28
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1ccccc1F
InChIKey: AZLZPSZPXDJCDU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 233.24, ALogP 2.93, HBA 2, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(F)cc1
InChIKey: YBIJNZHHAMTRHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 676.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 522.65, ALogP 3.5, HBA 5, HBD 1, PSA 107.5, QED 0.37
Compound (SMILES): COc1ccc(C(=O)N2CCCN(C(=O)c3ccc(OC)cc3F)CC2)c(F)c1
InChIKey: QOKRFZOWODSOJQ-UHFFFAOYSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 404.41, ALogP 2.97, HBA 4, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: HWEPGAHHAQYJAV-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 8.08 nM (pChEMBL 8.09000015258789)
Descriptors: MW 433.45, ALogP 2.47, HBA 8, HBD 0, PSA 90.96, QED 0.48
Compound (SMILES): N#Cc1cccc2nn(CCCCN3CCN(c4cccc5sccc45)CC3)c(=O)n12
InChIKey: OXZDZQHGQWZSTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 432.55, ALogP 3.18, HBA 8, HBD 0, PSA 69.57, QED 0.44
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12
InChIKey: RSVVZURLVKMPCP-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 521.5, ALogP 4.21, HBA 8, HBD 1, PSA 98.48, QED 0.39
Compound (SMILES): Cl.Clc1cncc(OC[C@]23C[C@H]2CCN3)c1
InChIKey: FZOXRGQJOLMLQB-JHQAJZDGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 827.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 224.69, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3ccc(F)c(F)c3)(C1)C2
InChIKey: QXQPETGZKGQABI-BQXHSLBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 388.39, ALogP 4.03, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(CCc1ccccc1)C(F)(F)C(=O)NCc1ccccc1
InChIKey: CUTULVRVZWSIDY-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 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 317.33, ALogP 3.14, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc(F)nc1
InChIKey: FHTMFLBZSIHABM-SNVBAGLBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.4, ALogP 2.21, HBA 7, HBD 3, PSA 117.59, QED 0.58
Compound (SMILES): C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(Cc4ccccc4)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AUBVORUFEUWTID-SIBBWHSTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 449.68, ALogP 6.14, HBA 3, HBD 2, PSA 64.25, QED 0.58
Compound (SMILES): Cc1ccccc1-n1ncc2c1CCCC2NC(=O)c1noc2c1CCCC2
InChIKey: HUVJSRAMULDASL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 376.46, ALogP 3.85, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): c1cc2cc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)cnc2[nH]1
InChIKey: QAVZVAORORKNHF-KRWDZBQOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.39, ALogP 3.52, HBA 4, HBD 2, PSA 62.83, QED 0.6
Compound (SMILES): CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CF)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: QSICESQHULUEKN-LZVPSXTNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 484.55, ALogP 6.08, HBA 5, HBD 0, PSA 79.53, QED 0.44
Compound (SMILES): N#CCCCn1c(Cn2c(=O)n(-c3ccncc3F)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: PLWZTGSUZUBGEU-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 460.9, ALogP 4.68, HBA 7, HBD 0, PSA 81.43, QED 0.34
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1CNS(C)(=O)=O
InChIKey: XRNFWBFMZMHFDQ-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B by TR-FRET based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 2.69, HBA 3, HBD 2, PSA 65.2, QED 0.87
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3)cc2)N1
InChIKey: OKBUYONUIPCSBT-SJORKVTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 296.37, ALogP 2.54, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CCN(CCC/C=C1/OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1N(C)C
InChIKey: LGSWAOKTFHVHBY-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 424.54, ALogP 4.58, HBA 6, HBD 0, PSA 51.24, QED 0.41
Compound (SMILES): COc1cc(Oc2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc(OC)c1OC
InChIKey: JXGHNHSONWUXCI-RMKNXTFCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.4, ALogP 3.57, HBA 7, HBD 2, PSA 99.14, QED 0.36
Compound (SMILES): N#CN1CC(OC(c2ccccc2)c2cc(-c3ccon3)cc(-c3ccon3)c2)C1
InChIKey: MQSPTFSOEACMJD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 398.42, ALogP 4.27, HBA 7, HBD 0, PSA 88.32, QED 0.45
Compound (SMILES): Cc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(CCNC(=N)N)c(=O)n(C3CC3)c12
InChIKey: NRIGWNLHWWZPEY-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 417.49, ALogP 0.21, HBA 7, HBD 4, PSA 135.16, QED 0.39
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2occc2c1
InChIKey: GEKJNVOBQMTGRN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 363.8, ALogP 6.2, HBA 3, HBD 2, PSA 62.47, QED 0.45
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4nccc(F)n4)c3)C2)CC1
InChIKey: HZQQNOUZBMNAHC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 484.54, ALogP 2.84, HBA 6, HBD 0, PSA 74.57, QED 0.42
Compound (SMILES): C=CC(=O)NC1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: VJHXYTPNEXOSJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.43, ALogP 2.15, HBA 3, HBD 3, PSA 91.22, QED 0.74
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)cc2)c1=O
InChIKey: VPIRPNJVEPEQEX-YQKYMNGFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CCSc1ccc(CSc2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: VFPFDJHAAQURHH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.56, ALogP 6.21, HBA 4, HBD 1, PSA 52.89, QED 0.48
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1
InChIKey: XDRQFMPIFHHTAI-ULQNHKRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 482.67, ALogP 6.16, HBA 3, HBD 1, PSA 43.78, QED 0.46
Compound (SMILES): NCCCCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AUIBISWHSJEKKU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 456.63, ALogP 3.47, HBA 7, HBD 3, PSA 96.69, QED 0.26
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1Cc1ncn[nH]1
InChIKey: PSSLODPMUXINSC-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 2.49, HBA 2, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): c1ccc2sc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)nc2c1
InChIKey: VWJFZFFZXANMLJ-HNNXBMFYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.44, ALogP 4.25, HBA 5, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): CN1CCN(c2nc3cc(NS(=O)(=O)c4cccc5ccccc45)ccc3s2)CC1
InChIKey: WIAACWYXBLQZJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.58, ALogP 4, HBA 6, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CCC[C@@H](NC(=O)OCc5ccccc5)C4)c4ccccc4)n3)cc2)cc1
InChIKey: FAWIYXYZBINAFF-SPNZFQGFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 767.93, ALogP 7.99, HBA 6, HBD 4, PSA 148.76, QED 0.1
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccccc1Br
InChIKey: HPIMFYMYLWAHOL-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by ELISA
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 428.33, ALogP 6.87, HBA 2, HBD 0, PSA 29.96, QED 0.26
Compound (SMILES): CCCn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)cc1-c1c(OC)cccc1OC
InChIKey: RYNFPGCGHBLDNG-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 524.71, ALogP 5.5, HBA 6, HBD 2, PSA 94.48, QED 0.36
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3cccc4ccccc34)CC2)c(C)c1
InChIKey: IZPLZRUPHZETPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 372.51, ALogP 4.8, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CNc1ccc(Nc2ccccc2C(=O)O)c(-c2ccccc2)c1Cl
InChIKey: RZIPOOPDWJBCHO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.82, ALogP 5.49, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3CCN(c4cccc(F)c4)CC3)n2)cn1
InChIKey: LVYWVOBKHHMZRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: This assay was developed and further optimized from a kit produced by Upstate (Millipore catalog #33-047) (Millipore Sigma, Billerica Mass., USA) and has been configured for high throughput screening (HTS) and structure-activity relationship (SAR) screening. Briefly, this procedure exploits the exquisite specificity and high affinity binding of enzyme reaction substrate phosphatidyl(3,4,5)triphosphate (PIP3) to the GRP1 pleckstrin homology (PH) domain to generate the signal. In the absence of PIP3, an HTRF (Homogeneous Time-Resolved Fluorescence energy transfer) complex is formed consisting of europium (u)-labeled anti-GST, GST tagged GRP1-PH domain, biotin-PIP3 (biotinylated-PIP3) and streptavidin conjugated APC (Allophycocyanin). The native PIP3 produced by PI3-Kinase activity disrupts in a competitive manner the biotin-PIP3 from the pleckstrin homology (PH) domain, resulting in the loss of energy transfer (HTRF complex) and a decrease in the signal. The format of this assay is the same for all 4 isoforms of PI3K; the differences lie in the concentration of enzyme used to achieve robust assay window. The alpha, beta, and delta assays are run at 0.5, 1, and 0.3 nM enzymes and the gamma assay is run at 5 nM enzyme. The ATP concentration is 100 uM in the alpha, beta, and delta assays and 50 uM adenosine triphosphate (ATP) in the gamma assay. All reactions are run at 5 uM PIP2.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.4, ALogP 2.21, HBA 7, HBD 0, PSA 73.87, QED 0.71
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CCC/C3=C\c1ccc(C(C)C)cc1
InChIKey: LQPYVBIGWJYTEH-CJLVFECKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.61, ALogP 5.75, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)C(C)C)C4)cc(C)nn23)cc1OC
InChIKey: ZLZVZYHHXFZKNC-GOSISDBHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.6, ALogP 2.94, HBA 8, HBD 1, PSA 98.06, QED 0.56
Compound (SMILES): Cc1c(NCc2ccccc2N2CCN(CCCN)CC2)cnn(C)c1=O
InChIKey: UUXQKASWIJCZNB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 370.5, ALogP 1.17, HBA 7, HBD 2, PSA 79.42, QED 0.76
Compound (SMILES): CCN(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)C1CC1
InChIKey: WOGJVMYHUATVCJ-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 631.53, ALogP 4.47, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): O=c1n(Cc2nc3cnccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: GZEAVYLQNNPLHG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.44, ALogP 2.1, HBA 8, HBD 1, PSA 90.76, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(C#CC(C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CC1
InChIKey: ZQFKSMVNRHIYQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 537.67, ALogP 2.89, HBA 9, HBD 3, PSA 127.34, QED 0.32
Compound (SMILES): N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)CC4CC4)cc3)cn2n1
InChIKey: CWIKMYBEUQCXTD-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 408.47, ALogP 4.75, HBA 6, HBD 2, PSA 95.11, QED 0.48
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc(NS(C)(=O)=O)ccc1CC3N(C)CC2
InChIKey: DMLIQLLLTHMNHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.53, ALogP 3.38, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): OCc1cc2c(s1)CCC(NCCCCc1ccccc1)CC2
InChIKey: WJQPJAIEJNBGOE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 329.51, ALogP 4.1, HBA 3, HBD 2, PSA 32.26, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1F
InChIKey: RZADJFPOASAKCT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 412.49, ALogP 4.16, HBA 4, HBD 2, PSA 94.35, QED 0.74
Compound (SMILES): CN(c1c(C(N)=O)cnc2[nH]ncc12)C1CCCCC1
InChIKey: PIFIJTJTHJCRAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 273.34, ALogP 1.83, HBA 4, HBD 2, PSA 87.9, QED 0.89
Compound (SMILES): COc1ccc(-c2ccc3nc(N(C)CCCN(C)C)nc(N(C)CCC#N)c3c2)c(C)c1
InChIKey: RVHJZHWUOMVYGN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.6, ALogP 4.35, HBA 7, HBD 0, PSA 68.52, QED 0.46
Compound (SMILES): CCCCc1nc2c(N)nc3cc(Cl)ccc3c2n1CC(C)C
InChIKey: ULBCYOXDGLKLST-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.86, ALogP 4.82, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1ccncc1
InChIKey: BSLJPNMIKWVMEB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 514.03, ALogP 5.82, HBA 6, HBD 2, PSA 87.4, QED 0.25
Compound (SMILES): O=C(CCCCCCCCCc1ccc(-c2ccccc2)cc1)OC[C@@H](O)COP(=O)(O)O
InChIKey: YSWFMWQCLDJREA-XMMPIXPASA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 478.52, ALogP 5.03, HBA 5, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: DPPTUFGKDMUIQO-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 677.57, ALogP 5.2, HBA 7, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CSCC(Nc1ccccc1)C(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12
InChIKey: YCHZAYWZVPKZNW-RXVAYIKUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 2 mins followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 559.74, ALogP 5.53, HBA 6, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2ccccc21
InChIKey: ZRGISGYPZJCFJD-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.49, ALogP 4.58, HBA 5, HBD 0, PSA 44.75, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccccc1)OCC1CCNCC1
InChIKey: LWKFTNSSJJTMGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 328.39, ALogP 4.04, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2CC2)c1=O
InChIKey: SLMPHHTZXZEJIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.59, ALogP 2.87, HBA 7, HBD 2, PSA 109.46, QED 0.56
Compound (SMILES): COc1ccc(OCC2c3cnn(C)c3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: IPXDISVBOWEWKA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 411.89, ALogP 3.9, HBA 5, HBD 0, PSA 56.59, QED 0.64
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2Cc2ccc(F)cc2)cc1
InChIKey: IRBXVJIPKSXGEK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 105.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 630.5, ALogP 9.25, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): CCN1CCN(Cc2csc(-c3ccc4c(c3)c(C(=O)N/N=C/c3ccc(Cl)cc3)cn4CC)n2)CC1
InChIKey: ZEUVEZKGDXSMLA-OKCVXOCRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 535.12, ALogP 5.34, HBA 7, HBD 1, PSA 65.76, QED 0.24
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(CC5CCCCN5C)CC4)cc3c2C)cc1OC
InChIKey: WWGKZAKCINYBAU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 461.65, ALogP 5.82, HBA 4, HBD 1, PSA 40.73, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=NCC(F)(F)F)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: LMRFCWCHXADBNZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.51, ALogP 5.1, HBA 3, HBD 2, PSA 70.56, QED 0.68
Compound (SMILES): COCC(C)C(=O)OC[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: JYGPIPRDVIFOPV-XTJRYKKJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 654.84, ALogP 2.13, HBA 11, HBD 3, PSA 167.41, QED 0.16
Compound (SMILES): Cc1ncn(C)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(OC(F)(F)F)c2)C1
InChIKey: HOJNFBRLECSRFU-GOEBONIOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 438.45, ALogP 3.9, HBA 5, HBD 1, PSA 76.46, QED 0.77
Compound (SMILES): NC(=O)Cc1ccccc1NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1
InChIKey: IXVKMHIJAVTBBC-KRWDZBQOSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 398.46, ALogP 2.41, HBA 5, HBD 3, PSA 127.32, QED 0.63
Compound (SMILES): CCCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC(C)C
InChIKey: DBLRZXPOKOPCPV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.49, ALogP 4.4, HBA 6, HBD 3, PSA 78.94, QED 0.58
Compound (SMILES): Cc1cc2c3c(c1Cl)C(C)CN3CCNC2
InChIKey: CEZWJUXXYRJAAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 236.75, ALogP 2.68, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): O=C1c2ccc(Cl)cc2C(C2CC2)N1c1cccnc1
InChIKey: WVJSMLLVPRQUOM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 284.75, ALogP 3.85, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(O)c(Br)c2)cc1
InChIKey: GJPJIWMIQPRGNB-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 360.16, ALogP 2.58, HBA 3, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): CC(C)CCN1CC(=O)Nc2cnc(Nc3cc(F)c(O)c(F)c3)nc21
InChIKey: KXVXPQIDAGBPDU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length human GST-tagged RSK2 using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 363.37, ALogP 3.01, HBA 6, HBD 3, PSA 90.38, QED 0.71
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: VCTSLVAFFYVDHO-DEDYPNTBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 349.39, ALogP 2.16, HBA 5, HBD 2, PSA 82.61, QED 0.56
Compound (SMILES): COc1ccc(NCCC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)[C@H](O)C[C@]23C)cc1
InChIKey: IPBUSBAJTAYAMZ-PNYMIMLSSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 523.8, ALogP 7.46, HBA 4, HBD 3, PSA 61.72, QED 0.26
Compound (SMILES): O=C(/C=C/c1nc2cc(F)ccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: COXWTCPTVOKDNB-ZHACJKMWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 443.87, ALogP 5.76, HBA 3, HBD 2, PSA 78.61, QED 0.27
Compound (SMILES): CNCc1ccc2c(c1)N(c1cnc(OC)c(S(=O)(=O)NC)c1)CCO2
InChIKey: APGPTSCOQWICBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.45, ALogP 1.25, HBA 7, HBD 2, PSA 92.79, QED 0.78
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: VEURWADMXHMUAU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 582.1, ALogP 7.18, HBA 6, HBD 1, PSA 95.68, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)nc(C)c3c2C)cc1
InChIKey: SDXJERQPPNMWCJ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 736.87, ALogP 4.6, HBA 11, HBD 2, PSA 168.6, QED 0.12
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: HTFBNTYFTGIOEK-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 553.71, ALogP 5.34, HBA 8, HBD 2, PSA 117.43, QED 0.29
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: LCDLIKNMCKJGSH-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 677.57, ALogP 5.06, HBA 7, HBD 3, PSA 128.7, QED 0.32
Compound (SMILES): CC1(Cn2cc(-c3ccncc3)c3ccncc32)COC1
InChIKey: SNTQSJLLVJJTOM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 279.34, ALogP 3.13, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: VXVKEVGYFUJMLE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.58, ALogP 4.29, HBA 7, HBD 2, PSA 94.25, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO)C1(F)F
InChIKey: NXDYJYGPWFOQMN-YYNOVJQHSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 315.28, ALogP -0.68, HBA 8, HBD 4, PSA 130.31, QED 0.59
Compound (SMILES): NS(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: KCXFIXLRCRISPS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 423.22, ALogP 0.92, HBA 8, HBD 4, PSA 155.73, QED 0.23
Compound (SMILES): C=CC(=O)NC1(COc2cccc3[nH]c(-c4n[nH]c5cc(C(F)F)ccc45)cc23)CC1
InChIKey: WIRPZTWYUNGGCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.44, ALogP 4.86, HBA 3, HBD 3, PSA 82.8, QED 0.37
Compound (SMILES): O=C1CCc2cc(OCCCCCCN3CCN(c4nsc5ccccc45)CC3)ccc2N1
InChIKey: JNMNZCISRVSLEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 464.64, ALogP 4.94, HBA 6, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](N)CC1
InChIKey: MPIYKRQZDJCNSL-YPPMKIEUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 270.42, ALogP 3.34, HBA 2, HBD 2, PSA 38.05, QED 0.88
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2cc(F)ccc12
InChIKey: DVFJGSIHKLSINR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.64, ALogP 2.93, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: KIJYSICAJWQCER-LKZNCAPQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.75, ALogP 6.78, HBA 4, HBD 2, PSA 83.83, QED 0.31
Compound (SMILES): NC(=O)c1cnc(N2CCCC(N)C2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: ASMLDRAEBPYENO-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 380.37, ALogP 2.27, HBA 6, HBD 3, PSA 110.16, QED 0.75
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(CCNC(=N)N)c(=O)n(C3CC3)c12
InChIKey: GPBMZRABDJOXAF-NSHDSACASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.49, ALogP -0.09, HBA 8, HBD 4, PSA 144.39, QED 0.35
Compound (SMILES): CCCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: GQQAKEHCSMJAKS-UAPYVXQJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.53, ALogP 6.37, HBA 6, HBD 3, PSA 90.38, QED 0.27
Compound (SMILES): O=C1C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1CCCCCCCCN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: IBABURDQIZVUAA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 606.76, ALogP 4.85, HBA 6, HBD 0, PSA 115.38, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2cccc(Cl)c2)n1
InChIKey: ZPNGFPGAQFVRIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 425.92, ALogP 4.41, HBA 5, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3)C2)CC1
InChIKey: IELMEWDEEVUWLT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.56, ALogP 4.05, HBA 4, HBD 0, PSA 48.79, QED 0.44
Compound (SMILES): O=C(c1nccs1)N1CCN(C2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3Cl)C2)CC1
InChIKey: MAQXTRHEMFUBDA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 514.98, ALogP 4.31, HBA 6, HBD 0, PSA 56.75, QED 0.52