lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-c2cnn[nH]2)cc1)c1c(O)nc(O)[nH]c1=O
InChIKey: KPHGWHMITGBXPO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: URAT1 activity: URAT1 (SLC22A12) activity was evaluated in a cellular uptake assay using a 96-well plate with stably transfected URAT-1/CHO cells. 3H-orotate was used as the test transport agent, which was measured in a liquid scintillation counter, using benzbromarone as a positive control, and DMSO and non-transfected CHO cells as negative controls (Solvo Biotechnology, Boston, Mass.). Generally determined over 7 concentrations (range, 0.01 to 150 μM), a semi-log plot (percent relative transport of oratate vs. time) was generated to determine the concentration at which 50% inhibition was observed (i.e., the IC50).
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.26, ALogP 0.22, HBA 7, HBD 5, PSA 156.88, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3Cc2ccc(Br)cc2)cc1
InChIKey: JCGWOZASMPVAKS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 603.56, ALogP 7.53, HBA 4, HBD 1, PSA 75.05, QED 0.23
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: ANIPTCWKQVODOH-FIBGUPNXSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.43, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccccc3Cl)nc2C)ccc1OC
InChIKey: DKNBRNUZAOLDCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.07, ALogP 4.99, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: OEVQTWCGWDOIFZ-LVOZBFFPSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.3, HBA 7, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3ccc(F)nc23)cc1
InChIKey: SUZJSBABBMOGMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 311.32, ALogP 3.11, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: SLCMEAUDHOQYJJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 918.9, ALogP 4.7, HBA 12, HBD 4, PSA 218.18, QED 0.09
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)oc2c1
InChIKey: KLDZWUKEYNHSOV-HKOYGPOVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.46, ALogP 2.16, HBA 7, HBD 1, PSA 112.65, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc(OCCF)c(O)cc3[C@@H]1C2
InChIKey: GKEKKHSDPFDXQN-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 359.4, ALogP 3.11, HBA 5, HBD 2, PSA 62.16, QED 0.88
Compound (SMILES): C#CCN(CCc1cccc(OC)c1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: XXBSQKDLZGEEKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 4.96, HBA 4, HBD 0, PSA 30.93, QED 0.41
Compound (SMILES): Cc1c(-c2nnc(Nc3ccc(CN4CC[C@@H](O)C4)cc3)o2)cccc1-c1cccc(-c2nnc(Nc3cccc(CN4CC[C@@H](O)C4)c3)o2)c1C
InChIKey: KQZOPBXBFIJZLB-ROJLCIKYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 698.83, ALogP 6.69, HBA 12, HBD 4, PSA 148.84, QED 0.11
Compound (SMILES): CC(=O)/C=C1\Sc2ccc(O)cc2N1Cc1ccc(Cl)cc1
InChIKey: QCEYANGHKYVQIO-IUXPMGMMSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using ERMRPRKRQGSVRRRV as substrate incubated for 40 mins in presence of Mg/[gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.82, ALogP 4.59, HBA 4, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-c2cnsc2)nn1
InChIKey: AUPXAWWZHMSCJS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 17580 nM (pChEMBL 4.75)
Descriptors: MW 362.32, ALogP 2.83, HBA 6, HBD 2, PSA 105.07, QED 0.74
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc3c(cc12)n(C)c(=O)n3C1CCCC1
InChIKey: SXJFIJVXCQMDQK-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 469.51, ALogP 5.9, HBA 6, HBD 1, PSA 64.74, QED 0.4
Compound (SMILES): CN1CCN(CCCOc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)CC1
InChIKey: ATAMLAZOCQANDV-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 442.47, ALogP 2.3, HBA 9, HBD 4, PSA 126.84, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1cccc(F)c1
InChIKey: DPPCWRAHHPQFFQ-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 611.74, ALogP 6.71, HBA 8, HBD 1, PSA 108.21, QED 0.21
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)cc1
InChIKey: CLGHEGZXCNFRHB-UHFFFAOYSA-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 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.59, ALogP 1.54, HBA 6, HBD 1, PSA 113.25, QED 0.69
Compound (SMILES): C#Cc1cncnc1
InChIKey: GFVQKBROKWSUNG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 104.11, ALogP 0.46, HBA 2, HBD 0, PSA 25.78, QED 0.45
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc2nc(Cn3cc(-c4cccc5[nH]ncc45)nn3)cn2c1
InChIKey: IEXSJTJZQICVHY-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.54, ALogP 3.83, HBA 7, HBD 2, PSA 105.79, QED 0.41
Compound (SMILES): CCCCCc1cc2c(=O)c(-c3ccccc3OC)c(C)oc2cc1OC(C)=O
InChIKey: RWIFBQCCJTYNFD-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.47, ALogP 5.44, HBA 5, HBD 0, PSA 65.74, QED 0.3
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4cccc(OC)c4)c3)n2)cc1
InChIKey: XPTDDWZGVGGNBD-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 431.45, ALogP 4.44, HBA 7, HBD 1, PSA 95.71, QED 0.44
Compound (SMILES): CCN(CC)C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QDGVXHDUIARDED-QCUYGVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 415.45, ALogP -0.1, HBA 10, HBD 3, PSA 144.55, QED 0.52
Compound (SMILES): NS(=O)(=O)NCc1ccc(-c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1
InChIKey: UUSRVUDRPLURPD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 406.47, ALogP 2.35, HBA 5, HBD 2, PSA 107.08, QED 0.53
Compound (SMILES): CC(C)n1nnnc1[C@@H](c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: RWAURFWYMMKMPG-HXUWFJFHSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 414.92, ALogP 3.96, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): COc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: MYNHPSFRDBKPHQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.49, ALogP 3.43, HBA 9, HBD 2, PSA 106.01, QED 0.37
Compound (SMILES): C=CCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCC=C)s3)nn2)c1
InChIKey: RHKGZSHGSSYPBJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 534.69, ALogP 5.32, HBA 8, HBD 2, PSA 118.99, QED 0.18
Compound (SMILES): COc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: OJFHSDODEVTVNV-XWXWGSFUSA-N
Target: Trehalose monomycolate exporter MmpL3 (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: A0QP27
Assay: Binding affinity to Mycobacterium smegmatis MmpL3 by surface plasmon resonance assay
Measurement: Ki = 277.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 480.46, ALogP -1.58, HBA 12, HBD 5, PSA 198.02, QED 0.26
Compound (SMILES): c1ccc(COc2ccccc2CNCc2ccncc2)cc1
InChIKey: OXBABMYSOULBPE-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 304.39, ALogP 3.95, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)Cn2c3ccccc3c(=O)c3cc(C)ccc32)cc1
InChIKey: PIBVUPMKTKLFPP-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 ATPase activity using ATP as substrate incubated for 10 to 20 mins by Biomol green reagent based ELISA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.45, ALogP 3.79, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): O=C(NCc1cn2cc(C3(NCC4CCCCC4)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UFKDJSFCUSXGGG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 470.58, ALogP 3.43, HBA 7, HBD 2, PSA 92.8, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: TYPPUHKCJFVESM-AQCYYTIQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at nAChR alpha3beta4 in human SH-SY5Y cells assessed as increase in intracellular calcium level preincubated for 10 mins followed by nicotine addition measured after 30 mins by FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1747.04
Compound (SMILES): CC(C)c1cccc2c1N=C(C(=O)O)C2c1ccc(CS(C)(=O)=O)c(Cl)c1
InChIKey: RUSLTQLNAFCZJP-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin)
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 405.9, ALogP 4.31, HBA 4, HBD 1, PSA 83.8, QED 0.8
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCOCC5)cc4OC)nc4[nH]ncc34)cc2C1=O
InChIKey: VJAXRIIGTDDAGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 592.7, ALogP 5.2, HBA 9, HBD 2, PSA 113.43, QED 0.25
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
InChIKey: CEUSZBDWOAZEBV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 396.38, ALogP 0.45, HBA 5, HBD 2, PSA 104.27, QED 0.67
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1c(=O)c(N1CCCC1=O)cn2[C@@H]1[C@@H]2CN[C@H]1C2)[C@H]1CCCN1C
InChIKey: CBJSJSQDHVGNEQ-YTANFLETSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 4 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 703.65, ALogP 6.64, HBA 8, HBD 1, PSA 103.49, QED 0.21
Compound (SMILES): CN1CCNCC12CCCC2
InChIKey: QTTCFJXNEWPIQU-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to biotinylated SOS1 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 490000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 154.26, ALogP 0.83, HBA 2, HBD 1, PSA 15.27, QED 0.56
Compound (SMILES): Cc1ccc(F)cc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: SSYDFQIYUKDMQD-KBPBESRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 325.39, ALogP 3.14, HBA 5, HBD 2, PSA 68.24, QED 0.78
Compound (SMILES): O=C(/C=C/CO)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(Cl)c23)C1
InChIKey: OTGMINCKHGEJQA-OWOJBTEDSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of His-tagged TEAD1 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.82, ALogP 3.45, HBA 6, HBD 1, PSA 80.48, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(CC5CCC5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: AXJQYJGKIJOWPN-UGCAPWQASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.6, ALogP 0.41, HBA 11, HBD 4, PSA 156.58, QED 0.37
Compound (SMILES): CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: WRIUYTRRZXXXFN-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 523.55, ALogP 3.24, HBA 9, HBD 2, PSA 137.49, QED 0.39
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)N(C)C)ccc4OC)cc32)c1
InChIKey: HUZHUCCIFMNHFH-GHRIWEEISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 591.73, ALogP 4.68, HBA 6, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1
InChIKey: FPKOZDAEKIZYNU-QFIPXVFZSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 529.59, ALogP 3.87, HBA 7, HBD 4, PSA 164.15, QED 0.27
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(F)nc4)cc3c21
InChIKey: PUCSHWKNLORDIL-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 369.4, ALogP 4.79, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): CCOC(=O)c1nc(NCc2ccc(F)cc2)c2c(CC)noc2n1
InChIKey: AYQOWQGXLYMTIV-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 344.35, ALogP 3.11, HBA 7, HBD 1, PSA 90.14, QED 0.69
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1ncc(Cl)s1
InChIKey: ZTXMIXGFSCUCPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.96, ALogP 3.27, HBA 9, HBD 1, PSA 102.66, QED 0.33
Compound (SMILES): CNc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: JXEKFWXRNITVMX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 297.37, ALogP 1.52, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): COc1cc(-c2cn(Cc3cn4cc(CNCC5(O)CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: NRUGRGJNJVARQM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 458.53, ALogP 2.53, HBA 9, HBD 3, PSA 118.18, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1cccc(O)c1
InChIKey: RZLSRXUELSZHBD-OALUTQOASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 465.46, ALogP 2.74, HBA 8, HBD 5, PSA 147.76, QED 0.29
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(OC)cc12)C(=O)O
InChIKey: GCVICSIJFQUEIL-KNXIQCGSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.4, ALogP 3.8, HBA 6, HBD 1, PSA 94.83, QED 0.6
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: BTXUOKGSNSBXMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 436.78, ALogP 3.98, HBA 7, HBD 2, PSA 111.86, QED 0.5
Compound (SMILES): COc1ccc(/N=N/c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: ZHEUSEZPXXZXEX-MDTIVVSESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 5.34, HBA 5, HBD 2, PSA 89.07, QED 0.35
Compound (SMILES): CCOc1cc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: MQHJDZWXLVUSBJ-HSZRJFAPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 575.11, ALogP 5.19, HBA 9, HBD 1, PSA 84.75, QED 0.31
Compound (SMILES): [2H]C([2H])(c1cnc2cc(C)c(=O)[nH]c2c1)N1CCN(c2ccc(C#N)cn2)CC1
InChIKey: QYXFGOLYFDZGQA-KLTYLHELSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 4 hrs by fluorescent polarization assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 360.42, ALogP 1.82, HBA 6, HBD 1, PSA 88.91, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O
InChIKey: ZKOYDBJZZCCWCY-WXGDXGANSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to his sumo tagged N-terminal WDR5 (23 to 483 residues) (unknown origin) incubated for 3 hrs by HTRF binding assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1172.36
Compound (SMILES): O=C1C=CC(=O)C(/C=C/C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3F)cc2)=C1
InChIKey: GCQWOKCZLKUXNO-BCTAIJSYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wildtype alpha-synuclein (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3) cells assessed as decrease in relative fluorescence intensity incubated for 72 hrs by ThT dye based fluorescence spectrophotometric analysis relative to control
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 408.36, ALogP 3.35, HBA 4, HBD 2, PSA 92.34, QED 0.59
Compound (SMILES): CCN(CC)C[C@@H]1CN(C(=O)COC)CCN1C(=O)Cc1ccc(C)c(C)c1
InChIKey: GMTTVVKRBMPEKS-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 389.54, ALogP 1.87, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): C=CC(=O)N(C)c1nc(NCC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: DMPNKFDIAZIUNV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.66, ALogP 3.41, HBA 8, HBD 1, PSA 83.06, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1
InChIKey: XAZFECXJTZEKQY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 361.4, ALogP 3.11, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): Cc1cc(Br)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: JNBZYWYMAYTPOE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 427.26, ALogP 3.38, HBA 7, HBD 2, PSA 111.86, QED 0.52
Compound (SMILES): Cc1cc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)ccc1OCCCC(F)(F)F
InChIKey: ZZLJEFSQOUKGOQ-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.48, ALogP 5.74, HBA 5, HBD 2, PSA 104.22, QED 0.22
Compound (SMILES): O=C(NCc1cn2cc(CCNC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: JFGJIXWYGKVZKD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 444.54, ALogP 2.74, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(C(N)=O)cc1
InChIKey: FIXNRPOVNLVMMR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 576.61, ALogP 2.34, HBA 10, HBD 4, PSA 198.48, QED 0.18
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OCC)cc(CCCCC)cc1OCC
InChIKey: TWGRLYHJQKXIAC-FCHUYYIVSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 using Mca-APK(Dnp) as substrate incubated for 30 mins by fluorometer analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.58, ALogP 7.23, HBA 2, HBD 0, PSA 18.46, QED 0.32
Compound (SMILES): COc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIKey: OGXNITFFRCUOPE-XHCCPWGMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.6, ALogP 4.58, HBA 5, HBD 2, PSA 58.75, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4cccc(Cl)c4)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: PXJLSUQYJNHRCZ-RUZDIDTESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 545.09, ALogP 5.09, HBA 8, HBD 1, PSA 75.52, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3C)cc1
InChIKey: SJGRNUFVEDEBDX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.57, ALogP 5.26, HBA 4, HBD 1, PSA 75.05, QED 0.46
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccco2)cc1
InChIKey: CUJWORLCILUCPI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 3641 nM (pChEMBL 5.440000057220459)
Descriptors: MW 254.28, ALogP 3.53, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): COc1ccccc1CNc1cnc(C(=O)O)cc1C(=O)O
InChIKey: RQJVIWJRWILRPU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli using HIF-alpha- CODD 558 to 574 residues) by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.29, ALogP 2.1, HBA 5, HBD 3, PSA 108.75, QED 0.75
Compound (SMILES): O=C(Cc1ccncc1)O[C@H]1C[C@H]2CC[C@@H]1C2
InChIKey: VOLMHCDANGSDCC-XQQFMLRXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 339.63 nM (pChEMBL 6.46999979019165)
Descriptors: MW 231.29, ALogP 2.36, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C(O)CCCCC(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: LBAAHYGGTRZFDU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 536.81, ALogP 7.39, HBA 3, HBD 1, PSA 74.68, QED 0.22
Compound (SMILES): N#CC(C#N)=C/C=C/c1cccc2ccn(Cc3ccccc3)c12
InChIKey: BOLLXFUEVRCEAN-RUDMXATFSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 103.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 309.37, ALogP 4.68, HBA 3, HBD 0, PSA 52.51, QED 0.52
Compound (SMILES): Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[nH]c3Cl)cc2F)nc1[C@@H](C)O
InChIKey: CCDUTJJWLBOJAX-MNOVXSKESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO and CoQ6 as substrate by DCIP dye based spectrophotometric analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 489.86, ALogP 4.64, HBA 6, HBD 3, PSA 105.06, QED 0.44
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN(C)CC2)C1
InChIKey: ISIXTEBAUAVHHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 381.49, ALogP 0.98, HBA 9, HBD 1, PSA 89.14, QED 0.82
Compound (SMILES): Cn1ncc2cc(-c3cccc(C(N)=O)c3)ccc21
InChIKey: QTITYDAMULBATP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.29, ALogP 2.34, HBA 3, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c2ccccc2)cc1
InChIKey: GILRTFMFYHBQKH-HZFUHODCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 650.81, ALogP 1.49, HBA 7, HBD 7, PSA 226.59, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(OCC[18F])cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: BRPVGQFLSXXYLH-KPVNRNJOSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to TSPO receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 466.38, ALogP 5.85, HBA 4, HBD 0, PSA 46.84, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C(=O)[O-])P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+]
InChIKey: GRROEHBVDNVGIO-MGTHMIKOSA-K
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 405.26, ALogP -2.37, HBA 11, HBD 6, PSA 223.37, QED 0.28
Compound (SMILES): CCCN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)C(=O)NC6)c4)C3)c2)CC1.Cl.Cl
InChIKey: GDPGKEREIGVLPV-ROPHLPQBSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 566.71, ALogP 4.01, HBA 6, HBD 2, PSA 97.88, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)NC1=C(C(=O)CCC1)C(c1ccc(C(F)(F)F)cc1)N2C(=O)CCl
InChIKey: BAMYLBBQDOUJBO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.88, ALogP 5.24, HBA 5, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: KKBBKKLTSASRPU-BJMVGYQFSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 3251.84 nM (pChEMBL 5.489999771118164)
Descriptors: MW 411.89, ALogP 4.8, HBA 4, HBD 2, PSA 76.24, QED 0.39
Compound (SMILES): C#CCN(C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12)C(C)C
InChIKey: GAIKGEKRGGHCMZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 80.49 nM (pChEMBL 7.090000152587891)
Descriptors: MW 423.6, ALogP 5.8, HBA 3, HBD 1, PSA 48.57, QED 0.43
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3ccc(Nc4nccc(N5CCN(C(=O)c6ccccc6)CC5)n4)cc3)nc12
InChIKey: NKXXNFCDLROXMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.61, ALogP 3.41, HBA 8, HBD 4, PSA 162.23, QED 0.23
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: ADKIAWLMZVROEJ-NCBKPXAVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant TNF-alpha (unknown origin) assessed as dissociation constant incubated for 10 mins by MST assay
Measurement: Kd = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 986.13, ALogP -4.38, HBA 14, HBD 17, PSA 422.72, QED 0.01
Compound (SMILES): CN(C)Cc1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: UMOBEFRNENEUFT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 484.56, ALogP 2.68, HBA 8, HBD 4, PSA 144.19, QED 0.28
Compound (SMILES): COc1ccc(CNCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: LHTOOOSWVBCMMX-PXPWAULYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 576.65, ALogP 2.1, HBA 11, HBD 5, PSA 151.35, QED 0.18
Compound (SMILES): [3H]CC([3H])C(=O)NCCCCNC(=O)/N=C(\N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: IKIXIHKSLXKYOB-HMLABCRHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human Y4R under sodium free condition
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1860.25
Compound (SMILES): C=CCCCCOc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)CCC=C)nn3)s2)c1
InChIKey: DVTJMCKJANWZHC-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 548.71, ALogP 5.71, HBA 8, HBD 2, PSA 118.99, QED 0.15
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2cccc(Cl)c2)CC1
InChIKey: FDGZBYMUQUEMCH-GJZGRUSLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 388.86, ALogP 1.25, HBA 4, HBD 2, PSA 116.29, QED 0.76
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCc2ccn(C)n2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: JASZXNKDDQMTQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.49, ALogP 5.21, HBA 6, HBD 3, PSA 100.94, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1
InChIKey: DMTXVXQTQRVQHI-VVPMANEYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP -0.46, HBA 11, HBD 5, PSA 165.37, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: UDWWSOGWAUAPBO-BJLQDIEVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.56, ALogP 2.19, HBA 6, HBD 3, PSA 122.83, QED 0.41
Compound (SMILES): c1ccc2c(c1)ccn2-c1nc(Nc2ccc(N3CCOCC3)cc2)nc2[nH]ccc12
InChIKey: ZRFIGMHHBGGMML-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 410.48, ALogP 4.48, HBA 6, HBD 2, PSA 71, QED 0.46
Compound (SMILES): Cc1cc(O)nn1S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIKey: PKNBCAOALXLUQK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 CD (unknown origin) by colorimetric assay
Measurement: IC50 = 8.73 nM (pChEMBL 8.0600004196167)
Descriptors: MW 322.3, ALogP -0.34, HBA 7, HBD 3, PSA 137.91, QED 0.55
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(N)=O)C4)cc1F)(C3)C2
InChIKey: BRXWAKPJRWGLFA-LXALKUJLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 456.61, ALogP 4.39, HBA 3, HBD 3, PSA 87.46, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CCc3cnc(F)nc3)cc2n1
InChIKey: LXCSXQHDLNNHFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 390.39, ALogP 3.85, HBA 4, HBD 1, PSA 81.76, QED 0.52
Compound (SMILES): CC(C)N(C(=O)Oc1cccc2cc[nH]c12)C(C)C
InChIKey: YOTSZLZGQDWWHJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 260.34, ALogP 3.79, HBA 2, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): COc1ncc(CCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: SRAOERNXSQCOIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 402.43, ALogP 3.72, HBA 5, HBD 1, PSA 90.99, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1OC)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: ZWUZQGWZVAEYAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 647.64, ALogP 7.5, HBA 10, HBD 1, PSA 110.14, QED 0.12