lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCC(=O)NC1CCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)CC1
InChIKey: XFILTIZQOUTBFV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to human wildtype full length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 690.69, ALogP 7.22, HBA 7, HBD 3, PSA 118.65, QED 0.14
Compound (SMILES): [O-][n+]1cc(O)cc(CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: DPLHUGXFERHOJE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 365.27, ALogP 4.24, HBA 2, HBD 1, PSA 47.17, QED 0.5
Compound (SMILES): O=C1C=CC(=O)C(/C=C/C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)=C1
InChIKey: ZTTCIXGKLHKKJJ-KGVSQERTSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.37, ALogP 3.21, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)c3ccc(Cl)c(Cl)c3)c(O)ccc12
InChIKey: WGLJEAMEHOXBTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.18, ALogP 4.37, HBA 4, HBD 2, PSA 79.54, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/C2CCCNC2)[C@@H](O)[C@H]1O
InChIKey: RAPWRVCEVCNOPC-RWYNOMPRSA-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 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 424.3, ALogP 0.95, HBA 8, HBD 4, PSA 118.45, QED 0.54
Compound (SMILES): CC(Nc1ccc2c(C3CC3)c(C#N)c(=O)n(Cc3ccccc3)c2c1)c1ccccn1
InChIKey: NXKMGVSLRLBKDF-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.52, ALogP 5.37, HBA 5, HBD 1, PSA 70.71, QED 0.46
Compound (SMILES): OC1CCN(c2ccc(Nc3nc(Oc4cccc5ccccc45)nc4c3ncn4C3CCCCC3)cc2)CC1
InChIKey: JBPJDDWZJVOMTI-UHFFFAOYSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Positive allosteric modulation of SCTR (unknown origin) overexpressed in CHO cells assessed as potentiation of SCT-induced cAMP production by measuring secretin EC50 at 100 uM incubated for 20 mins by Lance cAMP assay
Measurement: EC50 = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 534.66, ALogP 6.98, HBA 8, HBD 2, PSA 88.33, QED 0.24
Compound (SMILES): CCCCCCCOP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC)cccc21.[Na+]
InChIKey: OBJSSDPNTRMGJZ-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 434.49, ALogP 6.76, HBA 5, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): COc1cc2c(=O)n(-c3cccc(N(C)C)c3)cc(C(=O)N3CCC(F)CC3)c2cc1OCC(F)(F)F
InChIKey: VGYKMNWCKYAOFV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 521.51, ALogP 4.58, HBA 6, HBD 0, PSA 64.01, QED 0.44
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])C(C)(C)Oc1ccc(Cl)cc1.[Na+]
InChIKey: ADIZQLRGNOMLQY-UZRNEAQMSA-M
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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 578.08, ALogP 1.86, HBA 8, HBD 5, PSA 180.36, QED 0.22
Compound (SMILES): C=CS(=O)(=O)NCCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: ZGCZZPJVONUJPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 761.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 426.55, ALogP 3.58, HBA 7, HBD 2, PSA 101.8, QED 0.54
Compound (SMILES): COc1ccc(O)c(C(=O)/C=C/c2ccc3cnccc3c2)c1
InChIKey: XMYQZVJBVCFSTK-ZZXKWVIFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 266.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 305.33, ALogP 3.85, HBA 4, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): COc1cc(-c2cccc(COc3ccc4[nH]ncc4c3)c2)cc(OC)c1OC
InChIKey: KYXXBTGGYDSHQZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 390.44, ALogP 4.83, HBA 5, HBD 1, PSA 65.6, QED 0.49
Compound (SMILES): C=CC(=O)N1CCCN(C(=O)C2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
InChIKey: WOIQPRXFURMSKK-COLOTUKFSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 593.79, ALogP 5.16, HBA 4, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): c1ccc(Cn2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)cc1
InChIKey: NQTAXGRFXMJPGW-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 31.49 nM (pChEMBL 7.5)
Descriptors: MW 420.48, ALogP 5, HBA 7, HBD 1, PSA 73.18, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3[nH]ncc23)n[nH]1
InChIKey: XRPNCCIJNVBSFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 509.91, ALogP 4.92, HBA 7, HBD 5, PSA 136.3, QED 0.21
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn2[C@@H]1C(=O)O
InChIKey: QVWJDZKITFFVCA-DOIPELPJSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryptate as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based HTRF assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.45, ALogP 2.51, HBA 7, HBD 3, PSA 114.04, QED 0.53
Compound (SMILES): CCS(=O)(=O)Cc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1n(C)c(=O)n2Cc1ccccc1
InChIKey: AECJDHHPJWVPIZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 465.58, ALogP 3, HBA 7, HBD 0, PSA 83.07, QED 0.44
Compound (SMILES): C=Cn1cc[n+](Cc2ccc(O)c(C=O)c2)c1
InChIKey: QITFUHMLMNZTHM-UHFFFAOYSA-O
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 229.26, ALogP 1.44, HBA 3, HBD 1, PSA 46.11, QED 0.64
Compound (SMILES): CCOC(=O)COC(=O)Nc1cc(C)ccc1C
InChIKey: AFMKQHXYJNDRFC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 251.28, ALogP 2.42, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(C(C)C)cc1
InChIKey: QFJQWXGWJVDSRB-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 = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 575.67, ALogP 4.36, HBA 9, HBD 3, PSA 155.39, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4nc(C)c(=O)[nH]c4c3)CC2)c(F)n1
InChIKey: VOJTXMNMQJSFMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement of Olaparib-BDY FL from PARP1 (unknown origin) incubated for 4 hrs by FP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.44, ALogP 1.59, HBA 6, HBD 2, PSA 94.22, QED 0.61
Compound (SMILES): O=C(NCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: SNJMPTCVRXGLLV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.59, ALogP 4.14, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NCC(F)(F)CO)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: QDQATXATLQOXNA-HXUWFJFHSA-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 baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 526.54, ALogP 2.7, HBA 8, HBD 6, PSA 148.5, QED 0.24
Compound (SMILES): O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3ccc(F)cc3)cc2o1
InChIKey: NWEFIMKHVTZOJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 34295 nM (pChEMBL 4.460000038146973)
Descriptors: MW 486.59, ALogP 5.62, HBA 5, HBD 1, PSA 54.71, QED 0.25
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Br)cc4F)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: DTHSJRSUDUUQFI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 644.93, ALogP 7.49, HBA 7, HBD 2, PSA 97.84, QED 0.17
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)c2C#N)cc1
InChIKey: PAKHHYRCGMJARZ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant Ecto-5'-nucleotidase assessed as inhibition constant
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 537.64, ALogP 6.51, HBA 7, HBD 1, PSA 101.31, QED 0.19
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CNC4)cc12
InChIKey: DXZXMWGMIHOZIS-KRWDZBQOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 364.84, ALogP 3.48, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: XKLSPKTUYQAZHW-INIZCTEOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 473.46, ALogP 1.52, HBA 7, HBD 5, PSA 180.4, QED 0.26
Compound (SMILES): CC(C)CN(CCCc1ccccc1)Cc1ccc2ccccc2c1
InChIKey: QPZCQZRXCJHWCT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.5, ALogP 5.93, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
InChIKey: YFGBSZIJBXPJHD-ZYEMSUIVSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of C-terminal His-tagged full length Escherichia coli GIpG expressed in Escherichia coli C43 (DE3) using Ac-RVRHA-4mc as substrate preincubated for 1 hr followed by substrate addition by fluorescence based plate reader assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 682.83, ALogP -0.44, HBA 8, HBD 9, PSA 253.15, QED 0.04
Compound (SMILES): CN1CCOc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: XIDVRNOCXCNWRQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 481.58, ALogP 5.21, HBA 6, HBD 1, PSA 66.11, QED 0.43
Compound (SMILES): O=C(O)Cc1ccc(-c2cccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c2)cc1
InChIKey: CLZXCZZWTWRSLQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.37, ALogP 7.4, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): N#Cc1cc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Cl)c1
InChIKey: XTDCKJJHOPAPDV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 446.32, ALogP 4.92, HBA 4, HBD 2, PSA 99.06, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Sc2cc(O)ccc21
InChIKey: HIQCTOMLGGTIOK-RZNTYIFUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 286.31, ALogP 3.13, HBA 5, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCN6CCCC6)ccn45)ncn3)cc2)cn1
InChIKey: FRTQGAQTCQQYJF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.6, ALogP 4.28, HBA 9, HBD 1, PSA 85.4, QED 0.33
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCCCCCC(=O)O)cc1
InChIKey: FYOMUPTYOBORKF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.65, ALogP 5.35, HBA 7, HBD 3, PSA 106.06, QED 0.22
Compound (SMILES): Cc1ccc(-n2cc(C#N)c3cc4c(=O)oc5ccc(C)cc5c4nc32)cc1
InChIKey: FDSZGHUNVKPRGC-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.39, ALogP 4.77, HBA 5, HBD 0, PSA 71.82, QED 0.32
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(C3CC3)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: OIBROUTTWNZEJK-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 496.57, ALogP 3.99, HBA 7, HBD 2, PSA 126.83, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: GQUWEVAYCADWIY-NSVAZKTRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 724.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 566.75, ALogP 3.78, HBA 5, HBD 3, PSA 121.6, QED 0.24
Compound (SMILES): Clc1ccc(-c2nnc(NCC3CCCO3)c3cnccc23)cc1
InChIKey: CWKRBIAXTXXNBA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by ATP/LPS addition measured after 1 hrs
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 340.81, ALogP 3.94, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): Cn1ncc2c(NC34CC(F)(C3)C4)nc(NCC3(N)CC3)nc21
InChIKey: ZAFGISFZKQNKBT-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 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.37, ALogP 1.32, HBA 7, HBD 3, PSA 93.68, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)=O)CC3)nc2N1CC1CCCC1
InChIKey: AGPXNBSUAVZEBN-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 604.76, ALogP 3.03, HBA 9, HBD 1, PSA 114.45, QED 0.49
Compound (SMILES): NCCC(O)c1ccccc1OCC1CCCCC1
InChIKey: FDWUUUBRBXBSIM-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine microsomes assessed as reduction on 11-cis-retinol production incubated for 1 hr by HPLC analysis
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 263.38, ALogP 3.03, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CDHOQEHTFUNKKJ-DKXGLPMMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): CCn1ncc2c(C(=O)Nc3ccc4ncn(C)c4c3)cc(C3CC3)nc21
InChIKey: DTPFLBYDVROFRZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 360.42, ALogP 3.47, HBA 6, HBD 1, PSA 77.63, QED 0.6
Compound (SMILES): CC(C)Nc1nc(=O)c(-c2ccccc2F)c2cc(C(F)(F)F)ccn12
InChIKey: YSBZCHQNSNUVNK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.33, ALogP 4.34, HBA 4, HBD 1, PSA 46.4, QED 0.7
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)nc2)[C@H](C)C1
InChIKey: ZUDFOFBHPJHVPB-GDBMZVCRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 403.49, ALogP 2.65, HBA 6, HBD 3, PSA 109.73, QED 0.6
Compound (SMILES): C=C(c1ccc(OC)cc1)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FXBHOHBIBVREQU-IFLJBQAJSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.48, ALogP 1.65, HBA 7, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1c(F)cc(-c2ocnc2C(=O)NCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1F
InChIKey: LGBKVRGBEZSVIK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 571.67, ALogP 5.8, HBA 6, HBD 3, PSA 113.69, QED 0.27
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CCNCc1ccccc1
InChIKey: IWZYSCDXQIAFHW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 496.35, ALogP 2.68, HBA 5, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3cc(O)cc4ccc(F)cc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIKey: MBEVVZZVXDVGDC-GBBBWYFLSA-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 638.72, ALogP 5.48, HBA 8, HBD 3, PSA 113.75, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)OC2CC2)CC1
InChIKey: KVLHAJQCVUNSSE-QHHAFSJGSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 380.35, ALogP 2.46, HBA 5, HBD 0, PSA 68.31, QED 0.75
Compound (SMILES): O=C1NC(NC23CC4CC(CC(O)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DPDVVGCNUWGGRS-XRVIQIRUSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.5, ALogP 2.8, HBA 6, HBD 3, PSA 86.61, QED 0.68
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CC1
InChIKey: CZBRCYGLFIHJGD-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 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 459.51, ALogP 0.94, HBA 8, HBD 1, PSA 104.32, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: GBHBXUPRNNLGHG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.56, ALogP 3.48, HBA 6, HBD 1, PSA 116.93, QED 0.59
Compound (SMILES): COc1cc(CCNCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: BCWBZOKDNSLMRD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal flag-tagged NanoLuc fused ALK kinase domain (1072 to 1410 residues) (unknown origin) expressed in mouse BaF3 cells assessed as reduction in BRET signal incubated for 2 hrs in presence of CPD-1571 tracer by NanoBRET assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 826.42, ALogP 6.62, HBA 11, HBD 4, PSA 171.72, QED 0.05
Compound (SMILES): CC(C)[C@@H]1C/C(=C\C=C2C[C@@H](O)C[C@H](O)C2)[C@@H](C)[C@H](c2cccc(OCCC(C)(C)O)c2)C1
InChIKey: ZTJYEZMBNSRQPQ-VEBMMOCQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 456.67, ALogP 5.77, HBA 4, HBD 3, PSA 69.92, QED 0.49
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3C(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: DCXQLIVJYVQLJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 509.27, ALogP 5.12, HBA 6, HBD 2, PSA 97.11, QED 0.37
Compound (SMILES): NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCl)C(N)=O
InChIKey: BKZSFZTUPBAHNA-MLCQCVOFSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant measured after 12 hrs by FP binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 677.16, ALogP -0.42, HBA 7, HBD 8, PSA 258.91, QED 0.08
Compound (SMILES): COCCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WGRUKSXKFNXKQQ-MOROJQBDSA-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 417.43, ALogP -1.2, HBA 11, HBD 4, PSA 162.57, QED 0.36
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)n1ccc2ncccc21
InChIKey: BTLSITZPBGUVBU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 307.14, ALogP 3.74, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccccc2OC(F)F)s1
InChIKey: GUUBYHHJRRWZRU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 392.39, ALogP 3.77, HBA 7, HBD 1, PSA 86.23, QED 0.69
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3cccc4cccnc34)c2n1
InChIKey: XMNZEIUPHBPJCO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 379.4, ALogP 3.28, HBA 5, HBD 2, PSA 109.25, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)c2ccnc(-n3ccnc3)n2)c1
InChIKey: YSQROYMRCRNXHI-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 279.3, ALogP 2.22, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CC#CC(=O)NCc1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: ORQGFONUDAGHIU-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 494.64, ALogP 2.65, HBA 8, HBD 2, PSA 91.85, QED 0.38
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1cccnc1Br)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: FYHRCESPCJBZGM-DPCVLPDWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 101.39 nM (pChEMBL 6.989999771118164)
Descriptors: MW 530.38, ALogP 4.9, HBA 9, HBD 2, PSA 122.83, QED 0.17
Compound (SMILES): N#Cc1ccc(-c2cncc(CO)c2)cc1F
InChIKey: FLBDKMGLQAYKCJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 228.23, ALogP 2.25, HBA 3, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2cccc(F)c2)CC1
InChIKey: NUGWCMSUXVODFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): COc1nnc(NC(=O)c2nn(C)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: ALFLDNUGOHLFSW-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.82, ALogP 2.26, HBA 9, HBD 1, PSA 104.05, QED 0.68
Compound (SMILES): COC[C@@H]1NC(=O)[C@@H](NC(C)=O)Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC1=O
InChIKey: MWQLBOCNTCZQGB-FKBYEOEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.53, ALogP 1.38, HBA 6, HBD 4, PSA 134.86, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccc(Cl)cc4)cc(c23)C1=O
InChIKey: MMNMAVOMRDYRMH-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 624, ALogP 4.49, HBA 10, HBD 2, PSA 149.2, QED 0.31
Compound (SMILES): COCc1ccc(-c2cc(CC3CCOCC3)nc(N3CCN(C)CC3)c2)cc1
InChIKey: PUWOLOURFHFHRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 357.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 395.55, ALogP 3.62, HBA 5, HBD 0, PSA 37.83, QED 0.75
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn(C(C)c4ccccn4)c(=O)[nH]c3=O)cc(F)cc12
InChIKey: PLEFMUFIOKQOHV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 375.36, ALogP 2.2, HBA 5, HBD 2, PSA 96.43, QED 0.54
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: CZNOXQQZEYKQPJ-LJQANCHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXa (unknown origin) incubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.44, ALogP 2.12, HBA 3, HBD 3, PSA 108.29, QED 0.6
Compound (SMILES): COc1ccc(CNCC(=O)NCc2ccc(OC)cc2)cc1
InChIKey: RXVZBFSJKBZCTM-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to recombinant GID4 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.39, ALogP 2.11, HBA 4, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): CC1(C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
InChIKey: ODSMLQCKMVNHCD-ZUFQXEPJSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.62, ALogP 5.86, HBA 3, HBD 1, PSA 38.69, QED 0.59
Compound (SMILES): Cc1ccc(C(NC(=O)c2cnn(Cc3ccc(Cn4ccccc4=O)cc3)c2)B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIKey: AFMXDJSYGSJSDR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 556.45
Compound (SMILES): COc1c(OCc2cccc([N+](=O)[O-])c2)ccc2c1N=C(NC(=O)c1ccc(N)nc1)N1CCN=C21
InChIKey: BWAYXCQNGYCPDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of N-terminal 6His-tagged PI3KC2alpha (299 to 1388 residues) (unknown origin) expressed in Escherichia coli DH10 infected in Sf21 insect cells incubated for 60 mins in the presence of ATP by Kinase-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487.48, ALogP 2.65, HBA 10, HBD 2, PSA 157.57, QED 0.4
Compound (SMILES): Clc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: DLXPJWPAKWEJKT-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 446.95, ALogP 4.06, HBA 7, HBD 2, PSA 88.72, QED 0.39
Compound (SMILES): CSc1c(F)cc(C(N)=O)cc1-c1ccc2c(cnn2C)c1
InChIKey: LDHKUORUYJNMGY-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 315.37, ALogP 3.2, HBA 4, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): CCCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(F)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: STMWXPZBSNCMIH-QGHWIGIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 626.14, ALogP 7.31, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): O=C(O)C1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: FWJWSGDQYHKCSN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.44, ALogP 5.7, HBA 7, HBD 3, PSA 103.27, QED 0.35
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: NFTDGASFBRRENP-GRSHGNNSSA-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 374.49, ALogP 3.56, HBA 4, HBD 2, PSA 58.42, QED 0.79
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3O)ccc21
InChIKey: QNBHLLCXOMSWSQ-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 267.29, ALogP 2.04, HBA 4, HBD 2, PSA 81.14, QED 0.75
Compound (SMILES): C#CCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCCC)s3)nn2)c1
InChIKey: OMCUFDJKNLAIFV-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 506.63, ALogP 4.22, HBA 8, HBD 2, PSA 118.99, QED 0.25
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(N(C)C5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: SLQHBEVJUBJAHE-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 627.64, ALogP 7.38, HBA 7, HBD 2, PSA 88.19, QED 0.2
Compound (SMILES): CN/C(=N\c1ccc(C#N)cc1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: YJDXBHXLZDKVTL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.39, ALogP 3.93, HBA 6, HBD 2, PSA 106.46, QED 0.43
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccccc3S(N)(=O)=O)nc2-c2ccccc2)cc1OC
InChIKey: OFDSMHBYMLGSEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.53, ALogP 3.24, HBA 8, HBD 3, PSA 150.46, QED 0.36
Compound (SMILES): Nc1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-n4cccn4)c4c(N)ncnc43)C[C@@H]2O)c1
InChIKey: FTDYJFSEVYUEEV-BJJXKVORSA-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 421.42, ALogP 0.46, HBA 11, HBD 4, PSA 172.02, QED 0.37
Compound (SMILES): CCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccccc1
InChIKey: JWEWUMAOGAJRFE-UHFFFAOYSA-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 331.38, ALogP 3.47, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): COc1cccc2cc(CNCCCOc3ccc4ccc(=O)[nH]c4c3)sc12
InChIKey: JKJHTKJCOHWEQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.5, ALogP 4.31, HBA 5, HBD 2, PSA 63.35, QED 0.44
Compound (SMILES): CN1CCC(Oc2cc(-c3ccc4c(c3NC(=O)NS(=O)(=O)C3CC3)CCC4)ccn2)CC1
InChIKey: SAKVPQFNPLVPJV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production pre incubated for 3 hrs followed by nigericin addition measured after 1 hrs by resazurin staining based assay
Measurement: IC50 <= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 470.6, ALogP 3.32, HBA 6, HBD 2, PSA 100.63, QED 0.67
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1
InChIKey: DUXWXGQOMNHTOZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 5.09, HBA 4, HBD 0, PSA 58.68, QED 0.49
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(F)cc2)[C@H](C)C1
InChIKey: HALQCRHZEQWMBI-RHSMWYFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 395.48, ALogP 3.53, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): CCOc1ccc([C@H](COC)NC(=O)C2CC23COc2ccc(F)cc23)cc1
InChIKey: GBNUSULGCIPPLE-LVIWNVNYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.44, ALogP 3.38, HBA 4, HBD 1, PSA 56.79, QED 0.79