lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc(-c2nnn(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)n2)cc1
InChIKey: PPCFVJPAIUSMML-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TRKB by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.38, ALogP 1.68, HBA 9, HBD 2, PSA 146.5, QED 0.45
Compound (SMILES): COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
InChIKey: KTLQDDGRBDLKMN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant c-Raf Y340D/Y341D mutant (306 to end residues) using inactive MEK1 as substrate incubated for 40 mins in presence of [gamma33P-ATP] by radiometric scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 598.61, ALogP 1.9, HBA 11, HBD 1, PSA 134.5, QED 0.45
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c([C@H]4C[C@@H](O)C4)c(Cl)c32)c(F)cc1F
InChIKey: PJIUHKYBPMWXEK-KNVOCYPGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.78, ALogP 2.98, HBA 6, HBD 3, PSA 118.44, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4ccccc4)CC3)cc1)C2.[Cl-]
InChIKey: GBQZYICQLSYFMT-AREUYOMRSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non competitive inhibition of human erythrocyte AChE using varying levels of acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.61, ALogP 4.99, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FFFCLVWMYDQJDS-WTKPUWKFSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HVLGSWMYZPWZTD-XOJVSUSESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1108.7
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: FRVXYRMGRBRKHN-UTKZUKDTSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.51, ALogP 3.48, HBA 4, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): O=C(c1ccccc1)N(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1COC1
InChIKey: QNARIGRIJHAUAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: IC50 = 2177 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.39, ALogP 4.05, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): Cc1ncc(C(=O)Nc2cc3cc(-c4cnc(C)n4C)ccc3cn2)s1
InChIKey: VKJVGBGYCJZKLW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 363.45, ALogP 3.96, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N(CC)Cc2ccccc2)cc1OC
InChIKey: OONJTMHYAWPQHW-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.49, ALogP 4.21, HBA 4, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): COc1cc(C(=O)N2CCCC(c3ccnc4ncnn34)C2)cc(OC)c1OC
InChIKey: QRHYHQMFAMRYKQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.44, ALogP 2.17, HBA 8, HBD 0, PSA 91.08, QED 0.65
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)nccc5[nH]4)c3n2)c1
InChIKey: XXOBYQAUHCFICA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.48, ALogP 5.04, HBA 7, HBD 3, PSA 121.2, QED 0.35
Compound (SMILES): C=CC(=O)NC1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: RXVKNJWYFKQBNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.51, ALogP 4.27, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(C)c2ncc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: CHUALODKFSBYCN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Biological Assay (standard): NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ~EC40 used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.35, ALogP 2.51, HBA 5, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccccn3c2=O)cc1Cl
InChIKey: VDYYOMUFIFXEEZ-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)c1ccccc1.Cl.Cl
InChIKey: FFQVKTCXABDWBR-RYYFUXLTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 4a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.423 nM (pChEMBL 9.369999885559082)
Descriptors: MW 744.85, ALogP 5.01, HBA 8, HBD 4, PSA 174.64, QED 0.17
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(n2)Nc2cc(Cl)cc(c2)CCCCOCCN3)n1
InChIKey: SEWADTGOHXMXQV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.88, ALogP 5.11, HBA 7, HBD 2, PSA 84.85, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: IHOAWPUMJLGVEZ-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 3.05, HBA 7, HBD 2, PSA 109.22, QED 0.6
Compound (SMILES): FC(F)(F)Sc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: RAPGDNCSRYGONO-NSHDSACASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.44, ALogP 4.4, HBA 5, HBD 3, PSA 65.63, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4c(F)cccc4n3)C2)cc1
InChIKey: CIECLIQCGMZLNI-MRXNPFEDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CC(C)(O)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: BGPNNQWYDHRLHD-QUZZAMIASA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 614.56, ALogP 5.18, HBA 5, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: UWNAMJVFMQXNFA-IIWMTREJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity NPY1R (unknown origin) by CRE-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4220.69
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N(CC)CC)cn2)c1OC
InChIKey: GSBQFXAPINJTFG-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 518.58, ALogP 2.88, HBA 9, HBD 3, PSA 151.33, QED 0.37
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: XJSGAZQHWZKYFW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 641.84, ALogP 5.98, HBA 9, HBD 4, PSA 130.16, QED 0.11
Compound (SMILES): O=C1COc2cccc(c2)-c2cncc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1
InChIKey: MUQFTBHLXJOYBZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission.Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.47, ALogP 4.56, HBA 6, HBD 3, PSA 121.47, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]2O1
InChIKey: XUVCLYQLZVZISM-JMMIKBGYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of NF-kappaB pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 645.39, ALogP 0.49, HBA 18, HBD 4, PSA 263.43, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cc[nH]n4)nc23)cc1
InChIKey: SDFNLJHDZXQOCL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length recombinant CLK3 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.39, ALogP 5.18, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: MEWDNULKAXEKII-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 510.48, ALogP 3.7, HBA 7, HBD 2, PSA 113.24, QED 0.28
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3ccccc3F)cc2o1
InChIKey: NDVPQFRLAVITSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.53, ALogP 4.83, HBA 5, HBD 0, PSA 45.92, QED 0.37
Compound (SMILES): CCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: YBWWKUHCOLJULU-ZDUSSCGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.52, ALogP 3.94, HBA 6, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC4)c3)cc12
InChIKey: BZYXCQMNUAOYSF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 453.55, ALogP 4.08, HBA 6, HBD 2, PSA 90.04, QED 0.46
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(Cl)c(Cl)c1
InChIKey: IYGMYRVTLCSARN-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 561.49, ALogP 7.97, HBA 4, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)ccc12
InChIKey: ICTHETAEMVJBRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.51, ALogP 6.75, HBA 6, HBD 2, PSA 81.07, QED 0.26
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3cc4ccccc4cn3)C2)cc1
InChIKey: OANGEVCXQHVZRE-OAQYLSRUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 402.5, ALogP 4.3, HBA 4, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CCN(C)C(=O)OCC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: CZEZFKJJTGHHLX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.44, ALogP 2.95, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: GBOSZSDEEVHWPB-GOSISDBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.43, ALogP 1.74, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4)cc23)c1F
InChIKey: BHOGNQWZPHBPIT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: LKEFVRSHLPQXBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H] 25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromotography. 15 ug/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat# G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 644.53, ALogP 8.5, HBA 4, HBD 0, PSA 52.6, QED 0.18
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccccn4)CC3)cc2C1=O
InChIKey: JLHMEGWPLLZUIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 1156.9 nM (pChEMBL 5.940000057220459)
Descriptors: MW 380.49, ALogP 2.3, HBA 5, HBD 0, PSA 48.91, QED 0.72
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: NPEZMFOCOQTURC-GOSISDBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-HETE and LTB4 formation pre-incubated for 15 mins before addition of AA and A23187 and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 477.51, ALogP 4.43, HBA 3, HBD 3, PSA 95.66, QED 0.27
Compound (SMILES): CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21
InChIKey: LWLHEWKCUGKMBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 306.41, ALogP 4.31, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCO)cc32)c1C
InChIKey: HTVNZZYDHQNFBS-RGEXLXHISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tracer 236 binding to recombinant human N-terminal GST-tagged full length KDR (790 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 424.55, ALogP 2.73, HBA 4, HBD 4, PSA 97.46, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YOSFZMCQPIHTKQ-PGRDOPGGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 52860 nM (pChEMBL 4.28000020980835)
Descriptors: MW 546.58, ALogP 1.88, HBA 8, HBD 3, PSA 176.02, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F
InChIKey: IJNUZTYJYYUXSD-YTEVSDLFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human pooled liver microsomes in presence of testosterone as substrate preincubated for 30 mins in presence of NADPH followed by addition of substrate by LC-MS/MS analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 853.93, ALogP 5.44, HBA 10, HBD 3, PSA 182.33, QED 0.22
Compound (SMILES): c1ccc(CCCCNC2Cc3ccccc3C2)cc1
InChIKey: LMIDDVCGMGMHLJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 265.4, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)CC1CN(C(=O)Nc2cccc(Cl)c2)CCC1(O)c1ccccc1.Cl
InChIKey: XLQSBRVVFUIJEP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 718.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.91, ALogP 3.64, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): Fc1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c2c1
InChIKey: CURXSSAFCGLCFN-NSHDSACASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.81, ALogP 3.58, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): Nc1ccc(-c2cc(Nc3ccccc3)c3c(=O)[nH]c4ccccc4c3c2)cc1
InChIKey: UUCCKGFVSHUDQR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (107 to 449 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.45, ALogP 5.67, HBA 3, HBD 3, PSA 70.91, QED 0.28
Compound (SMILES): COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(I)c1O
InChIKey: ZURBOUZTAZWOLJ-GHXNOFRVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of N-terminal 8His-tagged human SIRT5 (34 to 302 residues) expressed in Escherichia coli Rosetta2 (DE3) using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 22450 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.2, ALogP 3.19, HBA 6, HBD 1, PSA 82.06, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1C
InChIKey: LQADZIKNLVGYRS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP reporter measured after 7 to 9 hrs by HEKBIue reporter assay
Measurement: IC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 465.62, ALogP 3.87, HBA 6, HBD 3, PSA 100.35, QED 0.49
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C(C)C)c3ccccc34)cc2)cc1
InChIKey: DQWYVKIYWPYHFR-PMERELPUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused with EA-tagged beta-arrestin expressed in human HEK293 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 536.72, ALogP 6.61, HBA 4, HBD 1, PSA 53.01, QED 0.31
Compound (SMILES): COc1ccccc1OCCNCC1(F)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: WWQYGUPGPQFXAD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was performed using tissue (rat cortex). All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-prazosin (final concentration 0.2 nM, Kd 0.2 nM) and 150 μL tissue suspension prepared in assay buffer (50 mM Tris-HCl, pH 7.6) were transferred to polypropylene 96well microplate using 96wells pipetting station Rainin Liquidator (MettlerToledo). Phentolamine (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 30 minutes at 30° C. The reaction was terminated by rapid filtration through GF/B filter mate. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.6) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and soaked in 10 mL of liquid scintillation cocktail Ultima Gold MV (PerkinElmer, USA). After even distribution of scintillation cocktail filter bag was sealed. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (Graph Pad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 455.36, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): Cn1cc(-c2nn(C(C)(C)C)c3ncnc(N)c23)c2ccccc21
InChIKey: SAYMPNXQYYDVBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of recombinant FLAG-tagged PKD3 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 4055 nM (pChEMBL 5.389999866485596)
Descriptors: MW 320.4, ALogP 3.32, HBA 6, HBD 1, PSA 74.55, QED 0.58
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
InChIKey: KSLJUUCKMWVFIH-AWTRGSECSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 496.54, ALogP 2.85, HBA 8, HBD 1, PSA 117.49, QED 0.69
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1)C1CC1
InChIKey: UHNYDRUUZDFZPI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 478.56, ALogP 4.9, HBA 6, HBD 3, PSA 115.48, QED 0.33
Compound (SMILES): CC(C)(O)CCc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: NHIOUCSDAKKLBQ-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.51, ALogP 4.51, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): C[C@H]1CCNC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: YGVSSBPHNLLAHU-ZBEGNZNMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.4, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12
InChIKey: XTFAHNFBCMTXMV-RFXZSQAESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.8, ALogP -0.18, HBA 8, HBD 4, PSA 139.18, QED 0.41
Compound (SMILES): CCO[C@H]1CC[C@H](Nc2cc3c(cn2)N(C)C(=O)c2ccccc2N3C)CC1
InChIKey: PAKQVNTYVFSSIE-WKILWMFISA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant human ERK5 using myelin basic protein as substrate by [gamm33P]ATP based HotSpot radiometric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380.49, ALogP 4.2, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCC1CO1
InChIKey: SVWUGFHUDAOTST-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 5270.6 nM (pChEMBL 5.28000020980835)
Descriptors: MW 522.53, ALogP 5.88, HBA 8, HBD 2, PSA 120.27, QED 0.28
Compound (SMILES): N#Cc1ccc(Nc2cc(NCc3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: JEDYSFDWUDWTJH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 377.45, ALogP 5.37, HBA 5, HBD 2, PSA 73.63, QED 0.47
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)/C=C/c1ccccc1
InChIKey: UPQWLZYRFJSAFO-MDZDMXLPSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 9822 nM (pChEMBL 5.010000228881836)
Descriptors: MW 291.31, ALogP 2.28, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KRJVPVGVFUQQGQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human HEK293T cells assessed as inhibition of 17beta-estradiol-induced transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): CCC(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
InChIKey: RIYNOXDQKNQIPN-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 77200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 444.56, ALogP 5.76, HBA 4, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): CCOc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: GHJYHQVUKYWAKG-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 231.29, ALogP 2.89, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): c1ccc(Oc2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: GCXYUJQPRFLTRZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 6541 nM (pChEMBL 5.179999828338623)
Descriptors: MW 389.5, ALogP 4.47, HBA 5, HBD 0, PSA 37.83, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)ccc1NC(=O)/C=C/CN(C)C
InChIKey: DLVVFKMWFVZWDD-AQDCRGGLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.57, ALogP 3.02, HBA 7, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): CN(C)C(=O)c1sc2nc(N3CCC(S(C)(=O)=O)CC3)cc(C(F)(F)F)c2c1N
InChIKey: HHYGVXHXNNIDJF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 7307.71 nM (pChEMBL 5.139999866485596)
Descriptors: MW 450.51, ALogP 2.61, HBA 7, HBD 1, PSA 96.6, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2C[C@H]3C[C@@H]2CN3c2cccnn2)s1
InChIKey: DLNFTRSEHUWEGO-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 1.98, HBA 8, HBD 1, PSA 87.14, QED 0.71
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)s1
InChIKey: CYFBRQHYEQKYHH-MRXNPFEDSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Fluorescence-based enzymatic assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 358.51, ALogP 3.57, HBA 5, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBIGUDRHHJTXKG-UUWRZZSWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PPARgamma In-house nuclear receptor screen
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 581.12, ALogP 6.17, HBA 6, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
InChIKey: FNBUZGRPJLEIMO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Lactate efflux inhibition assay (MDA-MB-231)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.98, ALogP 4.59, HBA 7, HBD 2, PSA 127.71, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)cs1
InChIKey: VKYYOTCDIVOPRO-MRXNPFEDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1399.16 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.51, ALogP 3.57, HBA 5, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): COc1cc(C(=O)O)ncc1C#Cc1ccccc1NS(=O)(=O)c1cccc2c(N(C)C)ccnc12
InChIKey: MMSNEMMBFRAGPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: GPCRScan assay: inhibition of 5-HT6
Measurement: Ki = 1523.62 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.55, ALogP 3.6, HBA 7, HBD 2, PSA 121.72, QED 0.38
Compound (SMILES): Cc1nc(NCc2cnccn2)ncc1C(=O)N1CCC2(CCOCC2)C1
InChIKey: ZNKDYARBMJGNQA-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0K8
Assay: Mouse recombinant vanin-1 assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.44, ALogP 1.83, HBA 7, HBD 1, PSA 93.13, QED 0.88
Compound (SMILES): CC[C@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: GPCRScan assay: inhibition of 5-HT1B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(C(=O)CN=[N+]=[N-])CC3)C1
InChIKey: KIWKRCCIHSGWQS-VIFPVBQESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 3429.51 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.4, ALogP 1.08, HBA 7, HBD 1, PSA 138.09, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5ccc6c(c5)NC(=O)CO6)cc4)CC3)c2c1
InChIKey: DHRJWFCFMBINAK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Affinity Phenotypic Cellular interaction: (CellTiter-Glo luminescent cell viability assay (AN3-CA cells, endometrium)) EUB0001563a AKT1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 523.59, ALogP 4.29, HBA 6, HBD 3, PSA 108.46, QED 0.33
Compound (SMILES): N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)CN=[N+]=[N-])CC3)C1
InChIKey: KIWKRCCIHSGWQS-SECBINFHSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of N-terminal GST-tagged human recombinant PARK7 expressed in Escherichia coli BL21(DE3)Rosetta2 cells using DiFMUAc as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured for 1 hr by DiFMUAc assay based fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.4, ALogP 1.08, HBA 7, HBD 1, PSA 138.09, QED 0.37
Compound (SMILES): COc1cc(C2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3C2CO)ccc1O
InChIKey: BMLIIPOXVWESJG-CMIZNHKFSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) expressed in MDCK2 cells assessed as reduction of [3H]estrone-3-sulfate uptake after 3 mins by beta-counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(CNC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: ZSBYMYRZOKDVDY-JCOPYZAKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 515.66, ALogP 4.3, HBA 4, HBD 5, PSA 129.33, QED 0.12
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CCCn1cc(-n2c(Cl)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1
InChIKey: NMDFAQXLJQRHMS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.34, ALogP 6.67, HBA 5, HBD 1, PSA 60.05, QED 0.33
Compound (SMILES): Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1
InChIKey: XBBRLCXCBCZIOI-DLBZAZTESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 336.4, ALogP 2.88, HBA 6, HBD 2, PSA 86.2, QED 0.69
Compound (SMILES): CC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: NZDSLYATTDIDPH-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 586.74, ALogP 5.52, HBA 8, HBD 2, PSA 119.19, QED 0.27
Compound (SMILES): N#Cc1ccc(N2C[C@H](N)C[C@H](C(F)(F)F)C2)c2cccnc12
InChIKey: BJXYHBKEQFQVES-NWDGAFQWSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells assessed as inhibition of TL8-506 induced TNF release preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 4 hrs by ELISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 320.32, ALogP 2.82, HBA 4, HBD 1, PSA 65.94, QED 0.88