lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(Cc2ccccc2)C(c2ccccc2)=NN1C1CCCCC1
InChIKey: GXEGFHKUKQNBGX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 332.45, ALogP 4.42, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): Cc1nccn1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: QSEXGSUSJLZYAO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.39, ALogP 2.5, HBA 7, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)CC1
InChIKey: YEEUOMSQXQPNAQ-CSBIJYFXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1056.23
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NCCc3cccnc3)ncc2Cl)c1
InChIKey: HUVYYKYXIABJOQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.8, ALogP 4.94, HBA 5, HBD 2, PSA 62.73, QED 0.62
Compound (SMILES): CCN(C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2ncccc2C#N)C1
InChIKey: POQSTGUDHHBHHP-MWDXBVQZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.47, ALogP 0.9, HBA 5, HBD 1, PSA 92.57, QED 0.84
Compound (SMILES): CCCCC1(c2cc(O)c3cc(-c4ccccc4C)c(=O)oc3c2)CCCC1
InChIKey: DYBSWXPZBBAQBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 6.48, HBA 3, HBD 1, PSA 50.44, QED 0.52
Compound (SMILES): CN(Cc1ncc(Cl)s1)c1cc2cnsc2cc1Cl
InChIKey: FRTVNJSNLFFXCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 330.26, ALogP 4.7, HBA 5, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): COc1cc2c(NCc3ccc([C@H]4CC[C@@H](C(=O)NO)CC4)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: IBCHEQZFJVVVFL-HNRBIFIRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 612.77, ALogP 7.07, HBA 8, HBD 3, PSA 109.09, QED 0.09
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3)cc2)o1
InChIKey: VNCYFMUTMBPAJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.44, ALogP 4.69, HBA 6, HBD 0, PSA 59.46, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(NCc3cccnc3N(C)S(C)(=O)=O)c3c(F)c[nH]c3n2)c1
InChIKey: MQPQZBNTSLSQHG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.54, ALogP 3.2, HBA 8, HBD 4, PSA 145, QED 0.29
Compound (SMILES): CCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: YZFRGHMJYKGNIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 5.87, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): COCCn1cc(C(=O)Nc2cccc(-c3nncn3[C@@H](C)C(F)(F)F)n2)c(OC)n1
InChIKey: MKFPXXSISGYYFB-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.4, ALogP 2.57, HBA 9, HBD 1, PSA 108.98, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIKey: RWNBLJVFRIOUKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 554.72, ALogP 5.78, HBA 7, HBD 2, PSA 85.25, QED 0.2
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2ccc(F)c(C(F)(F)F)c2)ccn1
InChIKey: UCXYPTQUJWIPLF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.44, ALogP 4.25, HBA 4, HBD 2, PSA 65.46, QED 0.54
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 2044 nM (pChEMBL 5.690000057220459)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): OC1CCCN(Cc2ccc3snc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1
InChIKey: IAZYENUHHGAFKE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 326.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 508.04, ALogP 6.09, HBA 7, HBD 2, PSA 66.85, QED 0.34
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccccn3)CC2)n1
InChIKey: BWTVRSYYDUQYGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 652.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 507.58, ALogP 1.31, HBA 11, HBD 1, PSA 145.25, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(CCNC(=O)Cn3cc(CCCCN4CCc5cc(OC)c(OC)cc5C4CCCN4C(=O)c5ccccc5C4=O)nn3)cc2c1
InChIKey: PVOZASPPODCCEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe using butyrylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 733.87, ALogP 5.14, HBA 10, HBD 2, PSA 143.91, QED 0.1
Compound (SMILES): c1ccc2c(-c3cnc4[nH]nnc4c3)c[nH]c2c1
InChIKey: RNHOBYCPLVAEIW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 235.25, ALogP 2.5, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(S(C)(=O)=O)sc3-c3ccc(F)cc3)cc2)ccn1
InChIKey: ABPIZXOMYHSHJA-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of HIPK4 (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 526.57, ALogP 4.15, HBA 8, HBD 2, PSA 127.35, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cnc2ccc(-c3cnn(C)c3)cn12)c1ccccc1
InChIKey: SMTJAMCBMVWMRT-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 345.41, ALogP 3.23, HBA 5, HBD 1, PSA 64.22, QED 0.62
Compound (SMILES): C[C@](O)(CN1CCCC1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: FWRFIMMJIAAJHK-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.78, ALogP 2, HBA 4, HBD 2, PSA 76.36, QED 0.89
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(N[C@H]3CCCNC3)c2)ncc1C(F)(F)F
InChIKey: CBJYWCKBVPZZQG-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 502.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.39, ALogP 2.71, HBA 8, HBD 4, PSA 110.58, QED 0.61
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: PMCHRCTUMMKSGJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 453.49, ALogP 4.73, HBA 6, HBD 0, PSA 74.08, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5ccc(F)c(Cl)c5)cc4)c3s2)cn1
InChIKey: FHTWGUIWTWSBQU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.97, ALogP 5.81, HBA 7, HBD 2, PSA 84.73, QED 0.31
Compound (SMILES): CS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(NC2CCC(N)CC2)n1
InChIKey: VQIDLULUUJXONV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells at -80 mV holding potential by patch clamp assay relative to control
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.91, ALogP 3.1, HBA 7, HBD 3, PSA 110, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4ncc(-c5ccc(Cl)cc5)s4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: MPRDDCTXDAIBPQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 521.04, ALogP 6.45, HBA 7, HBD 0, PSA 70.42, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIKey: AVFGGLVFQYUWSH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization measured after 1 hr by ELISA
Measurement: IC50 = 53010 nM (pChEMBL 4.28000020980835)
Descriptors: MW 344.78, ALogP 2.15, HBA 5, HBD 3, PSA 108.64, QED 0.74
Compound (SMILES): O=C(CCCCCONC(=O)c1cc2ccccc2[nH]1)NO
InChIKey: ONBTZOITFPUQHO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal GST-fusion tagged HDAC2 expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 305.33, ALogP 1.9, HBA 4, HBD 4, PSA 103.45, QED 0.34
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6CCC7(CNC7)C6)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: AUVSRVSKQPMECA-OKHWZEKLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 451.58, ALogP 3.07, HBA 7, HBD 1, PSA 71.32, QED 0.64
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
InChIKey: XRJCQMOWTNRMPX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 548.09, ALogP 5.69, HBA 6, HBD 2, PSA 80.13, QED 0.3
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Oc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O
InChIKey: BMCSDFNRCHRSFZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.48, ALogP 5.78, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cc(C(N)=O)[nH]n1
InChIKey: YOVYZOJIMZERTC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.4, ALogP 2.64, HBA 4, HBD 4, PSA 129.55, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1Cl
InChIKey: WFKURCQJQVSJIQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.82, ALogP 4.53, HBA 4, HBD 3, PSA 87.66, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)CCN)OCCCCCCCCCCCCCC.Cl
InChIKey: XXLCCFYAMXSGQX-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 554.95, ALogP 9.26, HBA 4, HBD 2, PSA 73.58, QED 0.08
Compound (SMILES): CC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1cnn(c1)C1(CC1)COc1cc-2ccn1
InChIKey: MGHYNCHJUUJFCT-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/nigericin-treated human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 452.54, ALogP 3, HBA 7, HBD 1, PSA 103.18, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2cc[nH]n2)cc1
InChIKey: NLRVZPPQJQYJFB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 288.31, ALogP 1.91, HBA 4, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCN1CCN(c3ccc4nnc(Cl)n4n3)CC1)C(=O)N2C
InChIKey: HUSRZMVAOXBGCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 626.17, ALogP 5.61, HBA 9, HBD 0, PSA 99.14, QED 0.21
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIKey: BTYNBZGKZGRDNC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 523.57, ALogP 4.41, HBA 7, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)cc(OC)n3)c1S2
InChIKey: OPTRIGBUFHQQNF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 420.53, ALogP 4.66, HBA 6, HBD 0, PSA 43.82, QED 0.48
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2Oc1cnccn1
InChIKey: TTWZYEUBJZEAAC-NHAGDIPZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 363.44, ALogP 1.29, HBA 6, HBD 1, PSA 101.07, QED 0.88
Compound (SMILES): COCCn1c(C(C)N2CCNCC2)nc2ccccc2c1=O
InChIKey: FSTDYKSHTPHNFV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 4896 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.41, ALogP 1.01, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cn[nH]c1
InChIKey: KFJQIZUFOJXQSO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.37, ALogP 3.54, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6CC[C@](C)(N)C6)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: PSXDZZXSZUZECH-JJCXTKOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 439.57, ALogP 3.19, HBA 7, HBD 1, PSA 85.31, QED 0.66
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@@]2(CO)c1ccccc1
InChIKey: MSRDJCQUIJFQKQ-VNMLXUOPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.44, ALogP 1.86, HBA 4, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): O=C(O)c1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1
InChIKey: VLCKPYIQPLGTCI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.19, ALogP 3.88, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): COc1ccc(F)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1F
InChIKey: GYCXQPDCHIDSOF-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.72, ALogP 2.09, HBA 5, HBD 1, PSA 81.34, QED 0.87
Compound (SMILES): CC1(C)C(=O)Nc2c(C3CC3)cccc21
InChIKey: BORHORYSQWRCBV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 201.27, ALogP 2.79, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cnc(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: GAVZDBYAMUDVSA-BEFAXECRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 564.48, ALogP 4.63, HBA 6, HBD 1, PSA 84.42, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTDAHYOSPKCQEJ-BQPUMDETSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 660.87, ALogP 1.73, HBA 8, HBD 6, PSA 176.15, QED 0.1
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: KQDHRPJHKREUEB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 380.42, ALogP 3, HBA 6, HBD 0, PSA 79.16, QED 0.59
Compound (SMILES): O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCc2ccccc2CC1
InChIKey: CDIPSADLEIZARJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 532.04, ALogP 3.97, HBA 6, HBD 1, PSA 87.66, QED 0.54
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: YLEIVKBLZYEPPM-UHFFFAOYSA-N
Target: Proline-rich acidic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NZ9
Assay: Inhibition of PRAP1 (unknown origin) by HT universal chemiluminescent assay
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 782.88, ALogP 5.57, HBA 8, HBD 4, PSA 173.25, QED 0.14
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: GOQVSFSOICSFPA-MHZLTWQESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 555.6, ALogP 5.44, HBA 4, HBD 3, PSA 110.52, QED 0.24
Compound (SMILES): CCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: YPMZZFVULOVJAP-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
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 519.59, ALogP 3.12, HBA 9, HBD 2, PSA 145.97, QED 0.32
Compound (SMILES): CCOC(=O)NS(=O)(=O)N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIKey: KUIZXTKIHUHQND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.51, ALogP 3.46, HBA 6, HBD 2, PSA 113.62, QED 0.57
Compound (SMILES): CC(C)N(C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccn3ccnc23)C1
InChIKey: ZPWZUJJHRJJVEO-MWDXBVQZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.51, ALogP 1.06, HBA 6, HBD 1, PSA 86.08, QED 0.81
Compound (SMILES): FC(F)(F)c1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)cc1
InChIKey: CNICHMGPMXJHIO-ZWKOTPCHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 358.37, ALogP 3.93, HBA 4, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CC[C@@]2(c3ccccc3)NC(=O)NC2=O)CC1
InChIKey: TYWOUTWIECTKOD-QHCPKHFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 406.49, ALogP 2.16, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: VEKMGFTWNVQVDU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant CSF1R using ATP/Ulight-TK peptide incubated for 15 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.47, ALogP 4.92, HBA 6, HBD 2, PSA 95.06, QED 0.4
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: DTBQGJWKGCHHGY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 487.04, ALogP 5.64, HBA 3, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LUIROFIKIILJLL-KWMAUILUSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1460.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(OC)c2)C2CC2)cc1
InChIKey: LHKJZFNHQDGATR-UGBQLOTJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 566.68, ALogP 3.36, HBA 7, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): CCc1nnc2c3ccccc3n(CC(=O)Nc3ccc(Cl)cc3)c(=O)n12
InChIKey: LYLHBQWBKVGCML-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) by fluorometric assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 381.82, ALogP 2.9, HBA 6, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc3ncc(C(=O)NCc4ccccc4)n3c2)cn1
InChIKey: IQDQZMSKPUQRFF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.38, ALogP 2.66, HBA 5, HBD 1, PSA 64.22, QED 0.63
Compound (SMILES): COc1ncc(-c2cc(OCC3CCC3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: OKFDKZYZRKXVQA-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) by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.49, ALogP 2.55, HBA 6, HBD 2, PSA 106.62, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C
InChIKey: XPGMDHBMKACPGG-LTEADWRLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1101.4
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3ccccc3=O)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: UQVNEUPKHBEUDA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.61, ALogP 4.09, HBA 8, HBD 2, PSA 127.69, QED 0.33
Compound (SMILES): CC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: MCVBNJJPKVQNHA-OZIPQWNZSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 553.06, ALogP 2.45, HBA 10, HBD 4, PSA 164.73, QED 0.29
Compound (SMILES): CNC(=O)c1cccc(N2C(=O)OC(C(C)C)c3cnc(Nc4cc(F)c(O)c(F)c4)nc32)c1
InChIKey: ONSKLMDQAPPMQG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.45, ALogP 4.55, HBA 7, HBD 3, PSA 116.68, QED 0.47
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c(C(N)=O)n1N
InChIKey: IBKWYNPFFOZRLP-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 473.54, ALogP 2.56, HBA 7, HBD 3, PSA 149.23, QED 0.37
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)S(=O)(=O)c1ccc(N)cc1
InChIKey: CSKQSBLOPLAHSK-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 502.68, ALogP 2.15, HBA 6, HBD 4, PSA 124.76, QED 0.35
Compound (SMILES): COc1ccc(CN2CCP(=O)(O)C(CCCCN)(C(=O)O)C2)cc1
InChIKey: FXOKEWONEPPFLB-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 3104 nM (pChEMBL 5.510000228881836)
Descriptors: MW 370.39, ALogP 1.73, HBA 5, HBD 3, PSA 113.09, QED 0.47
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(F)c(F)c3)cccc21
InChIKey: IFNPTIYIVJQDAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 329.42, ALogP 4.47, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)c(F)cc2cc1F
InChIKey: NVHMIRBTIAWSKH-LQLWBCBESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.46, ALogP 2.06, HBA 9, HBD 4, PSA 145.33, QED 0.36
Compound (SMILES): Nc1nc(-c2ccccc2)cn2c1nc1ccccc12
InChIKey: QCAWGBRLDWPTNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 260.3, ALogP 3.13, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): COc1ccc(C)cc1-c1nc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIKey: BQNRGXYILVEUPJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.56, ALogP 4.84, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)c2C1
InChIKey: IDCUKOHIELLPCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.48, ALogP 3.74, HBA 7, HBD 1, PSA 124.2, QED 0.48
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C(=O)N[C@H](C)CN3CC(C)(O)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: BLLKEUBIQLLDNB-VPUSJEBWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 621.79, ALogP 3.41, HBA 8, HBD 2, PSA 116.04, QED 0.37
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)c3ccccc3)ccc2F)c1
InChIKey: SUGJHCONPCVXKJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 484.45, ALogP 4.82, HBA 5, HBD 3, PSA 93.17, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1)OCCCCCCCCCCCCCC.Cl
InChIKey: UMMJDFSVJWUREF-RVACUMEASA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 746.18, ALogP 11.33, HBA 6, HBD 3, PSA 111.91, QED 0.06
Compound (SMILES): COc1cc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)ccc1O
InChIKey: RIDWNCYOYKOUAC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor in human A431 cells measured for 24 hrs
Measurement: EC50 = 5925 nM (pChEMBL 5.230000019073486)
Descriptors: MW 362.42, ALogP 2.49, HBA 6, HBD 5, PSA 110.38, QED 0.44
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: YSLBIQIMRUSEHO-RCWTZXSCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 315.18
Compound (SMILES): O/N=C(/Nc1cccc(F)c1)c1ccc2oc(COCC3CC3)cc2c1
InChIKey: XEIRWAGMXZCVBX-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 by absorbance based analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.38, ALogP 4.75, HBA 4, HBD 2, PSA 66.99, QED 0.29
Compound (SMILES): O=C(O)c1cncc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)c1
InChIKey: DHFCKKJFKXZMCC-GVAUOCQISA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 501.41, ALogP 5.54, HBA 5, HBD 2, PSA 82.89, QED 0.42
Compound (SMILES): O=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIKey: CEYITZYIKGLXEN-KEKNWZKVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at muscarinic M3 receptor (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 380.46, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1
InChIKey: SNJWKWRIQFYLNO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.31, ALogP 2.96, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): CC1(C)C[C@@H]1C(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)cc2s1
InChIKey: WANGYKOAXRTHJB-LJQANCHMSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human wild type RIPK1 (M1 to K305) expressed in bacterial system by kinomescan assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 557.57, ALogP 7.41, HBA 5, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc2ccc(C(=O)O)cc21
InChIKey: QQZYRRIGHJNGGY-UMVBOHGHSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin-8 N terminal domain assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 334.33, ALogP 0.42, HBA 7, HBD 3, PSA 114.04, QED 0.73
Compound (SMILES): COc1cc(C(=O)O)cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12
InChIKey: WWSSIVALOHLUTG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 400.24, ALogP 4.2, HBA 5, HBD 3, PSA 104.31, QED 0.61
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc12
InChIKey: RWUBSGBCLUPJLJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.86, ALogP 3.95, HBA 7, HBD 1, PSA 93.38, QED 0.5
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: KHIWVHWOVLFXIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 474.5, ALogP 3.78, HBA 8, HBD 2, PSA 127.41, QED 0.4
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ITSKPCHXUYILTR-VQFNDLOPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Displacement of [3H]NMS from rat muscarinic receptor M4 expressed in CHO cell membranes incubated for 3 hrs by radiometric scintillation counting analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): CCCCc1oc2ccc(S(=O)(=O)NCCN(C)C)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: BVCJXIKMGYFYMH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.87, ALogP 6.52, HBA 7, HBD 1, PSA 92.09, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1
InChIKey: OQKZCHBURWTIEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 514.55, ALogP 4.28, HBA 9, HBD 3, PSA 141.55, QED 0.18
Compound (SMILES): Cc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)nn(CC(F)(F)F)c2c(=O)[nH]1
InChIKey: HGLBARWKJIABCX-QMMMGPOBSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 404.31, ALogP 4.16, HBA 4, HBD 1, PSA 63.57, QED 0.67