lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: NOSCNYQAWARNLP-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.6, ALogP 4.42, HBA 4, HBD 3, PSA 110.52, QED 0.31
Compound (SMILES): CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: LYTNPEBJVDYJIY-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 421.55, ALogP 3.93, HBA 5, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCNC(=O)C3CCC(O)CC3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: QDIHXTGBZAYDNY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 556.08, ALogP 3.39, HBA 6, HBD 4, PSA 110.93, QED 0.33
Compound (SMILES): COC(=O)c1cn(C)c2ccccc12
InChIKey: RAIZQIUZLCMHAK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 189.21, ALogP 1.96, HBA 3, HBD 0, PSA 31.23, QED 0.64
Compound (SMILES): CCCOc1cc2c(cc1OC(C)C)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: MDNSQHMPEUJIKX-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 375.55, ALogP 4.59, HBA 4, HBD 1, PSA 41.93, QED 0.76
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(-c4nnn[nH]4)cc3s2)c(Cl)c1Cl
InChIKey: ADSSMWXJGIZKAA-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 394.25, ALogP 3.67, HBA 6, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): CC1CC(=O)c2c3c(n(CCc4ccccc4)c2C1)-c1cc(OCCOc2ccc4c(c2)-c2c(c5c(n2CCc2ccccc2)CC(C)CC5=O)C4=O)ccc1C3=O
InChIKey: OSMGMJWMSPTWKI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 768.91, ALogP 9.19, HBA 8, HBD 0, PSA 96.6, QED 0.12
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(C#N)c1)CC2
InChIKey: XFLGSSQRQNMLNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 427.5, ALogP 3.76, HBA 5, HBD 2, PSA 85.59, QED 0.63
Compound (SMILES): CCOC(=O)c1[nH]cc(Cc2ccc(C(F)(F)F)c3ncoc23)c1C
InChIKey: ZZBNHKLWSWWKKF-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 352.31, ALogP 4.25, HBA 4, HBD 1, PSA 68.12, QED 0.71
Compound (SMILES): Cc1nccc([C@H]2CC[C@@H]([C@@H](C)NC(=O)c3ccc(Cl)cc3)CC2)c1C
InChIKey: AIBKALVOOMFTIL-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.92, ALogP 5.44, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: YOCMUAQOUSORTH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.68, ALogP 4.19, HBA 8, HBD 0, PSA 95.94, QED 0.57
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccncc2)cc1
InChIKey: LSPSYFRTEGRAKE-MRXNPFEDSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 283.38, ALogP 3.06, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CCCCC/C=C\CCCCCCCOCC(CNC(=O)c1cccc(C2CCNCC2)c1)OCCCCCCC/C=C\CCCCC
InChIKey: IDJYWZXUPYJZFK-XSYHWHKQSA-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 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 667.08, ALogP 11.24, HBA 4, HBD 2, PSA 59.59, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccccc5)c4)ccnc3c2)cc1
InChIKey: OWAWLQLFAIHPQT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 451.55, ALogP 6.11, HBA 5, HBD 1, PSA 71.95, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIKey: LVNXXZKRROEUAK-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 596.8, ALogP 6.95, HBA 7, HBD 2, PSA 85.25, QED 0.14
Compound (SMILES): CCOc1nc(C#N)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIKey: CHANXQOERSRNGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 474.45, ALogP 3.5, HBA 8, HBD 2, PSA 130.64, QED 0.56
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CC3CCCOC3)c12
InChIKey: OSRHTSPORIIYSX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.46, ALogP 3.58, HBA 7, HBD 1, PSA 95.17, QED 0.55
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc(F)c(C(F)(F)F)c2)ccn1
InChIKey: VDXLWEPBKWVERP-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 415.39, ALogP 4.62, HBA 3, HBD 1, PSA 59.22, QED 0.63
Compound (SMILES): Nc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: DGCPGGMLIXBHHJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 424.38, ALogP 4.9, HBA 5, HBD 2, PSA 94.03, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CCOC1=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: KYUNSADSRXNLFT-HXUWFJFHSA-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.45, ALogP 3.83, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KEKPYTHQPDLLDE-UHFFFAOYSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 564.5, ALogP 4.22, HBA 5, HBD 2, PSA 103.78, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3sccc3c2)cnc1Cl)c1ccccc1
InChIKey: LYVUYZIIRZKMJL-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) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 400.91, ALogP 5.42, HBA 4, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)c(F)c2)c2c(N)ncnc21
InChIKey: GFLLLFKVJIGOGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 570.6, ALogP 5, HBA 8, HBD 2, PSA 117.06, QED 0.3
Compound (SMILES): CCCC(c1nc2ccccc2c(=O)n1CCOC)N1CCNCC1
InChIKey: LMNVFTKFDZLWND-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 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.46, ALogP 1.79, HBA 6, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): CCCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: KICQFMWQIMWJTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 431.42, ALogP 5.75, HBA 5, HBD 3, PSA 88.17, QED 0.44
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3sccc3C#N)c2C1
InChIKey: QNVUULAARCZCHP-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.03, ALogP 6.37, HBA 7, HBD 0, PSA 75.75, QED 0.33
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3ccc4c(c3)CCN4C)CC2)cc1
InChIKey: BXRVLQDAIPMQLP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 392.5, ALogP 2.27, HBA 4, HBD 1, PSA 55.89, QED 0.81
Compound (SMILES): CCn1c(-c2ccccc2)c(-c2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)c2ccccc21
InChIKey: LZGZDXBHZFWXID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 522.65, ALogP 6.05, HBA 7, HBD 0, PSA 61.64, QED 0.22
Compound (SMILES): CS(=O)(=O)[O-].FC(F)(F)c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: SNUIKUVGJLNROJ-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77-LBD (367 to 598 residues) expressed in Escherichia coli BL21 DE3 by flourescence quenching assay
Measurement: Kd = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.4, ALogP 6.69, HBA 0, HBD 2, PSA 31.58, QED 0.32
Compound (SMILES): O=C(O)CCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ITQMAQLTSWAIKM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.76, ALogP 3.26, HBA 6, HBD 1, PSA 90.13, QED 0.74
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1COCCO
InChIKey: UGFOYCNEYFSHGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 467.58, ALogP 2.99, HBA 8, HBD 2, PSA 115.18, QED 0.43
Compound (SMILES): CCOc1cc(F)cnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNC[C@@H](F)C3)cn2)c1
InChIKey: AURKSSULMWZOAP-RDJZCZTQSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 in human hepatocytes using [14C]-glycerol as substrate preincubated for 15 mins followed by substrate addition and measured after 3 hrs by thin layer chromatography
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 456.45, ALogP 2.69, HBA 8, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1Cl
InChIKey: OIMXPVIHDVCFSD-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 393.87, ALogP 4.13, HBA 4, HBD 1, PSA 68.45, QED 0.71
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1O
InChIKey: TWSVOQDMZLWAFP-CFRMEGHHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8175.8 nM (pChEMBL 5.090000152587891)
Descriptors: MW 497.56, ALogP 2.73, HBA 9, HBD 3, PSA 148.9, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)[C@]1(N[C@@H](C(F)(F)F)[C@H](c3ccccc3)[C@H]1c1onc(C)c1[N+](=O)[O-])C(=O)N2
InChIKey: CKXWERFXQNWIFZ-IMLKGASGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.42, ALogP 4.45, HBA 6, HBD 2, PSA 110.3, QED 0.43
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C(=N)N1CCCC(C)C
InChIKey: ZICAPIHMUSAOAA-GOGZTAQTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 543.89, ALogP 6.16, HBA 3, HBD 3, PSA 72.69, QED 0.24
Compound (SMILES): CCNC(=O)c1ccc(O[C@@H](C)c2ccccn2)c(-c2cn(C)nn2)c1
InChIKey: SXUJZEZKATYFIW-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.41, ALogP 2.77, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1ccc(C(=O)N4CCCCC4)cc1)(C3)C2
InChIKey: JHHIYHOVIKPALX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 26388.3 nM (pChEMBL 4.579999923706055)
Descriptors: MW 394.56, ALogP 4.79, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4ccccn4)c3)CC2)c(=O)[nH]c1=O
InChIKey: ORAVLQYJZOTXLQ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 392.46, ALogP 2.87, HBA 6, HBD 1, PSA 80.22, QED 0.72
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: KTEHJULGHKBQDA-VEZMDHJTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 2141.48
Compound (SMILES): Cc1cc(-c2cnn3c(CC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIKey: QUPHQWCHLZJYPZ-CGSFZAOMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 497.6, ALogP 4.88, HBA 7, HBD 2, PSA 101.64, QED 0.36
Compound (SMILES): COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: OVSHRJGAYOZGQR-VOTSOKGWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 600.64, ALogP 7.39, HBA 7, HBD 1, PSA 104.43, QED 0.11
Compound (SMILES): O=C(O)c1ccc(-c2cnn3ccc(-c4ccccc4)nc23)cc1C1CCCC1
InChIKey: UBVFQVJPQKNVPY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.45, ALogP 5.42, HBA 4, HBD 1, PSA 67.49, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(C(=O)Nc2cccc(OCC3CCN(Cc4ccccc4)CC3)c2)ccn1
InChIKey: SPPYZZZXSKUJLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 4.58, HBA 5, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC1(C2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: UPXGPACRTHMNQJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 5012 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.44, ALogP 2.7, HBA 4, HBD 2, PSA 85.23, QED 0.7
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCCOC3)n2)CC1
InChIKey: PBJRYHNRBNLHDF-JHJVBQTASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.44, ALogP 1.54, HBA 7, HBD 3, PSA 111.39, QED 0.71
Compound (SMILES): CC(=O)CCc1ccc(O)c(O)c1
InChIKey: QIZQZQCADPIVCI-UHFFFAOYSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.2, ALogP 1.62, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): COC(=O)c1c(C)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c(O)c1O
InChIKey: NMDWDFBTNAGBIV-NXGXIAAHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation amyloid beta (1 to 40) (unknown origin) incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.56, ALogP 6.16, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1
InChIKey: MQPYDZXCIAJBEU-CONSDPRKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 546.63, ALogP 6.11, HBA 3, HBD 3, PSA 61.36, QED 0.2
Compound (SMILES): N#CCCc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: ZSMUEIMVMWLZOZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 462.43, ALogP 5.77, HBA 5, HBD 1, PSA 91.8, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CN1CCC1
InChIKey: UCUSEVZJMJWROC-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.69, ALogP 4.29, HBA 5, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)cn2c1nc1ccccc12
InChIKey: HLYYTTPEUPIGEA-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 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 276.3, ALogP 2.84, HBA 5, HBD 2, PSA 76.44, QED 0.56
Compound (SMILES): CCOc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cnco1
InChIKey: ZRHKLKGZHRCQJY-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.39, ALogP 3.05, HBA 5, HBD 2, PSA 90.38, QED 0.82
Compound (SMILES): C#CCN1C(=O)/C(=C2\Nc3ccccc3\C2=N/OCCCC(=O)NO)c2ccccc21
InChIKey: KHLNXOSMRTVVRE-KZUJFRSNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.44, ALogP 2.51, HBA 6, HBD 3, PSA 103.26, QED 0.22
Compound (SMILES): Nc1ccc(Cl)cc1-c1cnc[nH]1
InChIKey: PUTYEKLZDSFKRV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 193.64, ALogP 2.31, HBA 2, HBD 2, PSA 54.7, QED 0.68
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: QYUZYZBBJGTSFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 276.77, ALogP 2.53, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1cccc2c1/C(=N/O)c1ccccc1-2
InChIKey: MJRWUUWLMYRYBZ-HIXSDJFHSA-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 403.39, ALogP 3.27, HBA 6, HBD 4, PSA 120.25, QED 0.24
Compound (SMILES): CC(=O)NCC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: MMHWOVRTJVIWTP-QZNHQXDQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 612.54, ALogP 4.76, HBA 4, HBD 2, PSA 92.34, QED 0.36
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
InChIKey: VZXFJJIXYUECLL-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.4, ALogP 3.3, HBA 7, HBD 1, PSA 81.99, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: WLPKKIDUMYCIMU-WGOQTCKBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 5.15, HBA 3, HBD 2, PSA 70.14, QED 0.33
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2C)C1
InChIKey: SXAJMFPTYRJJPY-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.55, ALogP 4.2, HBA 5, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCCC2C(=O)Nc2ccccc2Oc2cccnc2)cc1
InChIKey: CYCZYDSXTWKZGE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.48, ALogP 4.79, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): Nc1cc(C2CCNCc3cccc(c3)COc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: ILIVQTKZEKRTHM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.55, ALogP 3.38, HBA 8, HBD 3, PSA 119.56, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)nc1S(=O)(=O)NCCc1ccccn1
InChIKey: KASYJIBCHCEKAR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.36, ALogP 1.81, HBA 8, HBD 2, PSA 135.94, QED 0.48
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)c1
InChIKey: FJWCZRRRUDGTSI-TUXQBMJVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 636.69, ALogP 5.95, HBA 5, HBD 2, PSA 101.57, QED 0.18
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3[nH]nnc3c2)cnc1Cl)c1ccccc1
InChIKey: RBTPMEZYJOJJFU-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) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5cc(F)ccc5=O)cc4)CC3)c2c1
InChIKey: UTZLFGZACXWOPC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 455.54, ALogP 4.08, HBA 5, HBD 1, PSA 68.06, QED 0.48
Compound (SMILES): COc1ccc(N2/C(=N/c3ccccc3)CC2c2ccc(I)cc2)cc1
InChIKey: AXDYXEZTDRQFQK-ZNTNEXAZSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.31, ALogP 5.98, HBA 2, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1cccc(C(=O)OC)c1
InChIKey: MGANYRJMHXJGOI-UIEKRSGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 675.85, ALogP 2.29, HBA 10, HBD 7, PSA 209.18, QED 0.1
Compound (SMILES): O=C(O)c1ccc(-c2ccnc3ccc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: GUTPTRYIPKEMBW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 393.49, ALogP 6.92, HBA 2, HBD 1, PSA 50.19, QED 0.41
Compound (SMILES): CCCCc1cc(-c2nc3c(s2)CCCC3)c2ncn(C)c(=O)c2c1
InChIKey: KXPSWVRJNVRAFQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.49, ALogP 4.28, HBA 5, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(=S)sc2c1
InChIKey: IIVNZXCXHJAXHD-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 224.31, ALogP 2.92, HBA 3, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: WULDGGXGGUWHLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 320.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 354.41, ALogP 0.75, HBA 5, HBD 2, PSA 123.4, QED 0.82
Compound (SMILES): O=C(NCc1cn[nH]c1)Nc1ccc2nc(-c3ccccc3)nn2c1
InChIKey: OKEHMXIMPNOSOP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 333.36, ALogP 2.44, HBA 5, HBD 3, PSA 100, QED 0.53
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCn4cc(COCCCCCCC(C)(O)C5CC[C@H]6[C@@H]7CC=C8C[C@@H](O)CC[C@]8(C)[C@H]7CC[C@]56C)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: DHDJWWSXGJVVBD-AOFNMHOSSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1119.95
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCNC2)cc1
InChIKey: WZCSZCGNEYLDGF-ZSQFBXSQSA-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 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 517.69, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): CC1(C)CC(n2nnc3cc(-c4ccc(-c5nncs5)cc4O)nnc32)CC(C)(C)N1
InChIKey: BSCBHDGQVZTZLE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 436.55, ALogP 3.59, HBA 10, HBD 2, PSA 114.53, QED 0.5
Compound (SMILES): CCCCC1=NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: DTQSQYVSPRWGGI-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 overexpressed in CHO-K1 cells assessed as accumulation of inositol monophosphate measured after 90 mins by HTRF assay
Measurement: EC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 402.5, ALogP 4.24, HBA 5, HBD 1, PSA 87.13, QED 0.64
Compound (SMILES): C[C@H](c1ccccc1)c1ncc(I)c(NCCCNC(=S)NCCC(=O)O)n1
InChIKey: MZEUPFSYUQXHOF-CYBMUJFWSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 513.41, ALogP 2.97, HBA 5, HBD 4, PSA 99.17, QED 0.22
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccnc3)c(=O)oc2c1
InChIKey: UPSRDIIVIHYXIY-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 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.42, ALogP 4.52, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cccnc43)C[C@@H]21
InChIKey: VBQZDFZOXISAAK-UMHCODORSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.91, ALogP 4.49, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCC[C@H](O)C2)nc1NC12CC(C1)C2
InChIKey: AWCZONGEZBLWJC-OUBLUOKUSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.39, ALogP 1.26, HBA 6, HBD 4, PSA 113.16, QED 0.65
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccc(Br)cc1
InChIKey: KMAFQLZCXOEYAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 434.34, ALogP 5.65, HBA 2, HBD 3, PSA 56.92, QED 0.37
Compound (SMILES): CCCCc1oc2ccc(NC(=O)c3ccccc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: VTOZCPUJRLBQFK-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 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 582.79, ALogP 8.93, HBA 5, HBD 1, PSA 71.78, QED 0.09
Compound (SMILES): CC(C)C(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: MNKVQIVVYRSCJP-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of fluorescent substrate using 5(6)-fluorescein-NH-AELQGRPISIAK-5(6)-TAMRA as substrate incubated for 120 mins by biochemical assay
Measurement: IC50 = 3247 nM (pChEMBL 5.489999771118164)
Descriptors: MW 441.36, ALogP 2.9, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc([N+](=O)[O-])cc3)cc2-c2cccs2)cc1
InChIKey: VZRYCTFRTNFZFF-QRVIBDJDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6612.1 nM (pChEMBL 5.179999828338623)
Descriptors: MW 496.53, ALogP 2.92, HBA 9, HBD 2, PSA 162.58, QED 0.23
Compound (SMILES): CCCc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: OXCUPDROBFVVPR-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.35, ALogP 3.41, HBA 5, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): NCc1ccc(C(=O)N[C@H](C(=O)NCc2ccc(C(N)=O)cc2)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: TYIVKTLINKDGED-NDEPHWFRSA-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 522.61, ALogP 3.61, HBA 5, HBD 4, PSA 136.54, QED 0.24
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccco2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AINWKBORTDYZBE-WLMMXGMGSA-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1588.9
Compound (SMILES): COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OC/C=C\C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: OVSHRJGAYOZGQR-SREVYHEPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.64, ALogP 7.39, HBA 7, HBD 1, PSA 104.43, QED 0.11
Compound (SMILES): CC(C)(NC(=O)c1cccc2c(Br)c(-c3ccc(Cl)cc3)oc12)C(=O)O
InChIKey: RDBVPPRJXSFHKM-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 436.69, ALogP 5.11, HBA 3, HBD 2, PSA 79.54, QED 0.6
Compound (SMILES): CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)nc3cc(F)c(F)cc3n12
InChIKey: OARFNQIGDBYDIP-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 559.98, ALogP 5.76, HBA 8, HBD 1, PSA 107.71, QED 0.26
Compound (SMILES): O=S1(=O)N=C(Nc2cccc(Br)c2)c2ccccc21
InChIKey: PFXZGNVOBHRVQU-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha (unknown origin) expressed in 786-O cells measured after 24 hrs by HRE based luciferase reporter gene assay
Measurement: EC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 337.2, ALogP 3.01, HBA 3, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): NC(c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl
InChIKey: SCTCXMGITXVTFZ-LHYGDETCSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 572.5, ALogP 2.9, HBA 10, HBD 4, PSA 170.52, QED 0.28
Compound (SMILES): Cc1ccnn2ncc(-c3ccnc(N(C)C)n3)c12
InChIKey: CEBFYSPCHDFVBX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 254.3, ALogP 1.56, HBA 6, HBD 0, PSA 59.21, QED 0.69
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)c1
InChIKey: AHOPLZOKZVFDJT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.41, ALogP 3.79, HBA 4, HBD 0, PSA 51.66, QED 0.71