lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(CCN(C)C)Oc2cccc3c2OCO3)c1.O=C(O)C(=O)O
InChIKey: MOVFBMKEQKNCOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 159.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.4, ALogP 3.8, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): O=C1CCC(c2ccc(NC(=S)Nc3ccccc3)cc2)=NN1c1ccccc1
InChIKey: NNDKPTKCHFIEKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using magnesium acetate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 24.79 nM (pChEMBL 7.610000133514404)
Descriptors: MW 400.51, ALogP 5.03, HBA 3, HBD 2, PSA 56.73, QED 0.6
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc2c(c1)NC(=O)CO2
InChIKey: BZCZQYIOXHQNSC-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.43, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C(NCC(c1ccccc1)c1ncco1)C1=Nc2ccc(I)cc2S(=O)(=O)N1
InChIKey: MSZRWYMSEPCQSJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 522.32, ALogP 2.55, HBA 6, HBD 2, PSA 113.66, QED 0.5
Compound (SMILES): CCOc1cccc(-c2ccccc2)c1S(=O)(=O)NC(=O)c1cc2c(C)cc(OC)cc2o1
InChIKey: BJRFERSLVHMZIQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.53, ALogP 4.93, HBA 6, HBD 1, PSA 94.84, QED 0.42
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: RQTXGPDBVSZKFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 336.8, ALogP 3.86, HBA 3, HBD 3, PSA 70.59, QED 0.74
Compound (SMILES): CSc1ccc(CC(C)C(=O)O)cc1Nc1nc(N2CC[C@H](N(C)C)C2)cc(C(F)(F)F)c1C#N
InChIKey: OAUBCWHBWJJKPG-WMCAAGNKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 507.58, ALogP 4.84, HBA 7, HBD 2, PSA 92.49, QED 0.49
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N)cc2OC)ncc1Cl
InChIKey: UJYGLLOWGQTWTA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 kinase (unknown origin) by bioluminescent ADP-Glo kinase assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 398.85, ALogP 3.57, HBA 7, HBD 4, PSA 114.19, QED 0.47
Compound (SMILES): c1ccc(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)nc1
InChIKey: COUDDYHIROTBNE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 334.47, ALogP 3.85, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: UJAHJSYVFIWTIU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of wild type SHP1 (unknown origin) using DiFUMP as substrate by fluorescence based microplate reader analysis
Measurement: EC50 = 29880 nM (pChEMBL 4.53000020980835)
Descriptors: MW 421.5, ALogP 3.43, HBA 5, HBD 2, PSA 91.65, QED 0.54
Compound (SMILES): Cc1ncc(N2Cc3nc(-c4ccc(N5CCC(F)C5)nc4)nn3C2=O)s1
InChIKey: PDPBUKOCHLPIST-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-alpha-synuclein from PD patient brain derived human alpha-synuclein assessed as inhibition constant by micro-radio binding competition assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 385.43, ALogP 2.64, HBA 8, HBD 0, PSA 80.04, QED 0.69
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3c(Br)cccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YFSIMMQDICLLPC-JMPBASAESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 325.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 522.41, ALogP 2.74, HBA 7, HBD 3, PSA 133.96, QED 0.42
Compound (SMILES): CC(=O)c1cccc(CCOc2ccccc2C(N)=O)c1
InChIKey: HEERIVMCABHSJL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain expressed in bacterial expression system assessed as reduction in enzyme mediated autoPARylation using NAD+ as substrate measured after 2 hrs by immunoblot analysis
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 283.33, ALogP 2.61, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccn(C)c(=O)c2)CC1
InChIKey: FMXQIALVFLAORP-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6-His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 (1524 to 1883 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate pretreated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.53, ALogP 3.63, HBA 4, HBD 1, PSA 54.34, QED 0.71
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCOCC3)c(C)c2)ncc1Cl
InChIKey: XIHYOXUCPZQOHX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 495.97, ALogP 4.15, HBA 7, HBD 4, PSA 120.51, QED 0.41
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1c(-c2ccc(F)cc2F)nc2occn12
InChIKey: JACFTNQOSJNUHP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.37, ALogP 3.77, HBA 4, HBD 1, PSA 59.54, QED 0.59
Compound (SMILES): CC(C)(C)COn1c(=O)c(C(=O)NCC(=O)O)c(O)c2ccccc21
InChIKey: OQDAQVDYCMSHJI-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 348.36, ALogP 1, HBA 6, HBD 3, PSA 117.86, QED 0.74
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: YQPYIJWFDFBONN-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 570.07, ALogP 4.65, HBA 10, HBD 1, PSA 111.83, QED 0.29
Compound (SMILES): CC1(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N2C4CCC2COC4)C3)CC1
InChIKey: DBKDYJJSZDWBCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 522.63, ALogP 3.51, HBA 8, HBD 0, PSA 83.92, QED 0.57
Compound (SMILES): COc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)c(OC)c1
InChIKey: WFVBPBSVQCBTKJ-IBGZPJMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 485.56, ALogP 4.47, HBA 7, HBD 1, PSA 89.33, QED 0.43
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: KTKHYIGPRVWPJO-ZULMCAQFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 310.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 759.04, ALogP 4.88, HBA 9, HBD 6, PSA 166.81, QED 0.2
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3(C)CC3)c2)C1
InChIKey: SHKDVYYVZRKQLA-IFXJQAMLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 449.58, ALogP 4.26, HBA 6, HBD 2, PSA 101.21, QED 0.58
Compound (SMILES): Nc1c(-c2ccc(Cl)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: VZIMYIYAQIPLOY-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 346.18, ALogP 3.36, HBA 4, HBD 3, PSA 100.45, QED 0.49
Compound (SMILES): COC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N3CCC(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
InChIKey: FLMMCKAIYLDKIN-PBKIRHPCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1248.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Nc3ncnc4c3cnn4-c3cccc(F)c3)cc2)cc1
InChIKey: DJGGBCLJCLYJPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1.5 to 2 hrs by ELISA analysis
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.47, ALogP 5.26, HBA 6, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: AQGNFJYCSFIGQR-HEZDJTGRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to RED dye fluorescently labelled full length human recombinant GST-tagged MDM2 expressed in Escherichia coli BL21 cells assessed as dissociation constant incubated for 60 mins in dark by Microscale Thermophoresis assay
Measurement: Kd = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 576.74, ALogP 0.43, HBA 7, HBD 7, PSA 205.74, QED 0.12
Compound (SMILES): Cc1cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2nc1Cl
InChIKey: SJZNXVRICIWAKN-QVGHQYEOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 507.04, ALogP 3.27, HBA 8, HBD 3, PSA 99.33, QED 0.36
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cc2nnn[nH]2)c1
InChIKey: AKRUMYSMKQACHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 261.24, ALogP 0.17, HBA 6, HBD 2, PSA 109.86, QED 0.76
Compound (SMILES): C[C@@H](Oc1c(-c2cn[nH]c2)ccn2nc(NC3CCOCC3)nc12)C(F)F
InChIKey: AKNNNABWXQLRHT-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged wild-type full-length human CDK2 (1 to 298 residues)/FLAG-tagged human Cyclin E1 (1 to 410 residues) extracted from baculovirus infected Sf21 cells using ULight-labeled eIF4E-binding protein-1 as substrate incubated for 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 378.38, ALogP 2.74, HBA 7, HBD 2, PSA 89.36, QED 0.69
Compound (SMILES): N[C@H]1COCC12CCN(c1ncc(Sc3ccnc4c3OC[C@@H]3CCCN43)c3nccn13)CC2
InChIKey: JEVKGBKTRBWTRN-LPHOPBHVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 942.6 nM (pChEMBL 6.03000020980835)
Descriptors: MW 479.61, ALogP 2.58, HBA 10, HBD 1, PSA 94.04, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccc(C)cc3)cc1)CC2
InChIKey: NHUCLCLXLKWIGR-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 43.71 nM (pChEMBL 7.360000133514404)
Descriptors: MW 534.66, ALogP 7.28, HBA 6, HBD 1, PSA 75.52, QED 0.23
Compound (SMILES): CNCC(=O)Nc1ccc(Cl)c(C(=O)NCc2cccc3cnccc23)c1
InChIKey: IFBZMTIFFQULQS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.85, ALogP 2.98, HBA 4, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): CCN1CCN(c2cc(-c3ccccc3)nc3c(-c4ccccc4)cnn23)CC1
InChIKey: IEPVNANIEUIESX-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.5, ALogP 4.21, HBA 5, HBD 0, PSA 36.67, QED 0.53
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)C=CC1=O
InChIKey: YQOQDGQKBCOTLV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.27, ALogP 1.09, HBA 3, HBD 2, PSA 90.47, QED 0.82
Compound (SMILES): O=c1c(NCCc2ccc(C(F)(F)F)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: BIIMPFYRANFIMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 394.78, ALogP 4.35, HBA 4, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3ccccn3)ccc2N1
InChIKey: GMHNPAMPBZXZNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.39, ALogP 3.33, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)n3cncn3)c2)CC1
InChIKey: HVBZFMRGJNOKLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.49, ALogP 1.49, HBA 8, HBD 0, PSA 97.63, QED 0.61
Compound (SMILES): C[C@H]1CN(c2ccc(F)cn2)CCN1c1ncc(NC(=O)c2ccc(N3CC[C@@H](F)C3)nc2)cn1
InChIKey: YYGPTUNVYIMAGM-QFBILLFUSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-1 from alpha-synuclein (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.52, ALogP 2.92, HBA 8, HBD 1, PSA 90.38, QED 0.6
Compound (SMILES): COc1ccccc1-c1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: GRKBJDWWARJUKR-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.5, ALogP 4.05, HBA 5, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): O=C(O)CN1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIKey: OWEWOKZBRQZBIN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.46, ALogP 1.29, HBA 5, HBD 3, PSA 94.56, QED 0.63
Compound (SMILES): Cc1nn(CC(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YZMDZKNUDUABHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 453.46, ALogP 2.92, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ZLVANRGEOHOXSR-MQACRJQXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1693.95
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc(C(=O)O)cc3)nc(NCc3ccc(F)cc3)c12
InChIKey: UDEKAABLNUBAJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Eurofins kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 4.04, HBA 6, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): c1ccc(-c2cc(NC3CCNCC3)nc3ccccc23)cc1
InChIKey: ZUHCLNUICCOYNE-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 303.41, ALogP 4.07, HBA 3, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): CCn1cc(C2CC2)c2c(CN3CCC(C)(F)CC3)n(C)nc2c1=O
InChIKey: AXPZFRBLOIRBBX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.45, ALogP 2.96, HBA 5, HBD 0, PSA 43.06, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Oc3cccc(C(C)N(C)C)c3)c2c1
InChIKey: KRVVTJMBYXHIDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 48.32 nM (pChEMBL 7.320000171661377)
Descriptors: MW 381.48, ALogP 4.13, HBA 4, HBD 2, PSA 66.59, QED 0.65
Compound (SMILES): N#Cc1ccc(C(=O)NC2CC3(CCN(c4cnc(C#N)c(C(F)(F)F)c4)C3)C2)cc1
InChIKey: QYHKTZNCDJNDDX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 100.7 nM (pChEMBL 7)
Descriptors: MW 425.41, ALogP 3.63, HBA 5, HBD 1, PSA 92.81, QED 0.81
Compound (SMILES): COC(=O)c1ccc(-c2cnc3nnc(COc4ccnc5ccccc45)n3n2)cc1
InChIKey: FTXQESLZKCOATL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 60 mins by ELISA analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.41, ALogP 3.1, HBA 9, HBD 0, PSA 104.39, QED 0.41
Compound (SMILES): COC(=O)c1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1
InChIKey: LCXJQOLFYHMMOA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.48, ALogP 3.27, HBA 8, HBD 2, PSA 97.98, QED 0.31
Compound (SMILES): OCCOCCNc1cc(-c2cn[nH]c2)nc2c(-c3ccccc3)cnn12
InChIKey: IJQGKBUDCXIKBM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 364.41, ALogP 2.21, HBA 7, HBD 3, PSA 100.36, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: ORTNDWZRMAFRTB-RSFKBIFASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Galectin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 668.54, ALogP 3.73, HBA 12, HBD 4, PSA 189.94, QED 0.15
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCCc1ccccc1
InChIKey: HKCLPGHUIWZUGC-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 285.28, ALogP 2.04, HBA 3, HBD 3, PSA 100.62, QED 0.63
Compound (SMILES): CCC(C(=O)Nc1cc(NC2COC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: JYSHIHOSGWTJAW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 584.52, ALogP 6.29, HBA 7, HBD 2, PSA 81.07, QED 0.23
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cncs2)c1
InChIKey: HGOCITQKFLPHLS-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.65, ALogP 4.95, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6ccco6)CC5)C4)ccc23)c1
InChIKey: WPTJTIHTTSSNDB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) using chicken nucleosomes as substrate and [3]SAM as cofactor preincubated for 1 hr followed by substrate/co-factor addition measured after 1 hr by Microscint-O scintillant analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 688.29, ALogP 6.08, HBA 7, HBD 3, PSA 114.76, QED 0.17
Compound (SMILES): O=C(O)c1ccc(F)cc1NC1=C(Cl)C(=O)N(c2ccc(Br)c(Br)c2)C1=O
InChIKey: SOKFJWGZQCDYBI-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5344 nM (pChEMBL 5.269999980926514)
Descriptors: MW 518.52, ALogP 4.48, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCCN(C)C)OCO5
InChIKey: WGARMZMGFSGVIL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 491.59, ALogP 3.94, HBA 8, HBD 0, PSA 65.4, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)s2)c1
InChIKey: DYPADPVCGJHWAK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.64, ALogP 7.51, HBA 8, HBD 2, PSA 105.83, QED 0.17
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)sc3c2)n1
InChIKey: OOGMJCKUDWDZKX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.51, ALogP 3.15, HBA 8, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): CCCc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: KUCKQFNBQSCMOL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 261.62 nM (pChEMBL 6.579999923706055)
Descriptors: MW 401.47, ALogP 5.38, HBA 5, HBD 3, PSA 106.07, QED 0.42
Compound (SMILES): Cc1c(O)cccc1-c1c(N)c(C(N)=O)cc2nccc(C#N)c12
InChIKey: DYBTWKWFHLUUIM-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 318.34, ALogP 2.47, HBA 5, HBD 3, PSA 126.02, QED 0.63
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCN(C4CCCCC4)CC3)cc2)ncc1Cl
InChIKey: GQYGSNIAQOGQOY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 563.11, ALogP 5.46, HBA 7, HBD 4, PSA 114.52, QED 0.3
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1ccc(-c2ccnc(N)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YDRLWHJMAXRXSZ-NRFANRHFSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 534.97, ALogP 5.56, HBA 5, HBD 3, PSA 106.34, QED 0.37
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(C(F)(F)F)c(CS(C)(=O)=O)c4)n3)cc21
InChIKey: FNKRJRUAEDTXEZ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 504.53, ALogP 4.47, HBA 6, HBD 2, PSA 101.05, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)cs2)c1
InChIKey: GMWBWXRCKWTKAO-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.47, ALogP 4.04, HBA 4, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): C[C@H]1[C@H](C)N(c2ccccc2)CCN1C(=O)c1cccc2ccccc12
InChIKey: RBYJCRPFIXEPRQ-ROUUACIJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)(F)F)c2)c2ccc([C@H]3COCCN3C)cn12
InChIKey: GEKLDSZYCDBLJO-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.42, ALogP 3.44, HBA 7, HBD 1, PSA 77.91, QED 0.7
Compound (SMILES): CCOC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: FSOONENRHHUWCN-CQJMVLFOSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 794.94, ALogP 0.08, HBA 11, HBD 11, PSA 322.48, QED 0.03
Compound (SMILES): O=C(Cn1c(=O)sc2ccc(C3CCCCC3)cc21)NC1(C(=O)O)CCCCC1
InChIKey: XHQPMXAALXPYQN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 416.54, ALogP 4.01, HBA 5, HBD 2, PSA 88.4, QED 0.77
Compound (SMILES): Clc1ccc2nc3nc4c5c(-c6ccccc6)c(-c6ccccc6)oc5ncn4nc-3c2c1
InChIKey: MAWXCIAYKKZIGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.89, ALogP 6.51, HBA 6, HBD 0, PSA 69.11, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(Br)cc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ROGJXRQOHSGKLE-BYSZYJCHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.4, ALogP 3.92, HBA 3, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: OSBWEQAOENBUAC-QQDZHRJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTPN1 using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1685.05
Compound (SMILES): O=C(O)CCCN(c1cccc(F)c1)c1ccnc2ccccc12
InChIKey: RGEWSWOCHFIJPV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 324.36, ALogP 4.38, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): O=C1Cc2cc(-c3cn[nH]c3)ccc2CCN1c1ccccc1
InChIKey: TZJDGEMSGGNPOP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at >>Km concentration
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.37, ALogP 3.21, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(C(N)=O)cc3F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: FFUXXOVQTYMVJF-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 530.95, ALogP 4.11, HBA 8, HBD 1, PSA 117.92, QED 0.34
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2F)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: VBDNQIHZODXIKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 477.5, ALogP 2.29, HBA 10, HBD 3, PSA 136.11, QED 0.38
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: WMIMRXFOLDWCFF-HXUWFJFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 443.43, ALogP 4.08, HBA 5, HBD 1, PSA 77.68, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCCc3cc(N4CCN(C(C)=O)CC4)ccc32)cc1
InChIKey: MBELABVECZYIFY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 427.57, ALogP 3.06, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CCN(C)C(=O)Oc1cccc(N=C=S)c1
InChIKey: LFXVIOFIKOOURN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of wistar rat brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by DTNB reagent based spectrophotometric Ellman's method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 236.3, ALogP 2.87, HBA 4, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): Nc1nc(OCc2cccc(C(F)(F)F)c2)c2nc[nH]c2n1
InChIKey: KYUHTCNYENFWDD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 634.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.25, ALogP 2.53, HBA 5, HBD 2, PSA 89.71, QED 0.78
Compound (SMILES): COCCNC(=O)c1cc(N)cc(Nc2ccc3[nH]cc(C#N)c3c2)c1
InChIKey: LIXPETDRGOKHAM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 349.39, ALogP 2.74, HBA 5, HBD 4, PSA 115.96, QED 0.4
Compound (SMILES): CN(C)c1cccc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC3)c1
InChIKey: TWGLMXGIYAMHCM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.59, ALogP 4.24, HBA 6, HBD 3, PSA 111.88, QED 0.48
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2cc[nH]c2)c1
InChIKey: BBQNJMMEWFMHEY-HNQUOIGGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 257.25, ALogP 2.31, HBA 3, HBD 3, PSA 90.39, QED 0.58
Compound (SMILES): COc1cccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](C(=O)C=C5[C@@H]6C[C@@](C)(C(=O)O)CC[C@]6(C)CC[C@]54C)[C@@]2(C)C3)c1
InChIKey: QXLZMUCFNVUCOH-YTKZFRHBSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to CM5 chip-immobilized HMGB1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 598.83, ALogP 7.96, HBA 5, HBD 1, PSA 81.42, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccc(-c2cccc(Cl)c2)s1)C1CCS(=O)(=O)C1
InChIKey: NLYJSUZRUOIGMU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 34980 nM (pChEMBL 4.460000038146973)
Descriptors: MW 499.4, ALogP 4.61, HBA 8, HBD 0, PSA 106.3, QED 0.28
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)c(F)cc1Br.Cl
InChIKey: AKBJTBSHGSTZDV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 408.23, ALogP 4.3, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): N#Cc1ccc(Oc2ccc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3c2)cc1
InChIKey: VVIYIIWFNBQHFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 481.86, ALogP 7.82, HBA 3, HBD 2, PSA 74.15, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccncc2)c(SCc2ccccc2)cc1Cl
InChIKey: MPGPHELNKHQATQ-WYMPLXKRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 635.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.97, ALogP 3.44, HBA 6, HBD 2, PSA 114.51, QED 0.32
Compound (SMILES): Cc1nc(-c2ccc(N3CCOCC3)cc2)sc1C(=O)O
InChIKey: IOTJAUCPIIEIOF-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 304.37, ALogP 2.65, HBA 5, HBD 1, PSA 62.66, QED 0.94
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2Cc3c(CN)cccc3C2=O)n1
InChIKey: BSNVVHMZMJKTCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length recombinant human HPK1 (1 to 182 residues) extracted from baculovirus infected Sf21 cells using phospho-acceptor peptide as substrate incubated for 15 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 348.41, ALogP 2.54, HBA 6, HBD 1, PSA 89.93, QED 0.78
Compound (SMILES): O=C(NCc1cc(F)ccc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: MHIGZOWKEYONSA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by fluorescence polarization based IMAP assay
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 449.4, ALogP 4.68, HBA 4, HBD 2, PSA 76.24, QED 0.47
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)oc2c1
InChIKey: BDBYBUBWMLLQGY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.47, ALogP 4.54, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: AYNPITYOJQSXQJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 575.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.91, ALogP 5.09, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): N/C(=N\O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: BMQXQEPRPKWAAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 304.74, ALogP 3.08, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): O=C(O)Cc1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: SJCYAHKITAWVQB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 515.44, ALogP 6.44, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): O=c1ccc2ccc(COc3ccc(F)cc3)cc2o1
InChIKey: HKTCMKKYEBOORD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])C[C@H]3CCCC[C@H]32)cc1
InChIKey: XRBLQZHLWPQZRP-BIUPWONXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 384.5, ALogP 3.49, HBA 4, HBD 2, PSA 75.63, QED 0.48