lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(CNC(=O)N2CCC(O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)c1
InChIKey: DQNNCAQTMXQBPZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.6, ALogP 3.69, HBA 6, HBD 2, PSA 111.25, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)N3CCN(CC(=O)NC(C)(C)C)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: UTFQQPREKIXIFF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 604.71, ALogP 2.84, HBA 9, HBD 2, PSA 135.22, QED 0.34
Compound (SMILES): CCCCCCN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1
InChIKey: AXGNPPCPMWQISU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 663.83, ALogP 5.56, HBA 6, HBD 2, PSA 100.67, QED 0.19
Compound (SMILES): COc1ccc2oc(NC3=NC(c4ccccc4Cl)C(C(=O)Nc4cc(C(=O)O)ccn4)=C(C)N3)nc2c1
InChIKey: RDLILPUSNCEQGL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 532.94, ALogP 4.61, HBA 9, HBD 4, PSA 150.97, QED 0.28
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccc(-c3ccccc3)cc2)Sc2ccccc21
InChIKey: OEBJRAUWTIHONV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 385.49, ALogP 5.64, HBA 3, HBD 0, PSA 37.38, QED 0.55
Compound (SMILES): Cc1cc(N)c2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: OPTWLYCKKBTKGQ-LNNXQNCSSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.33, ALogP 2.89, HBA 9, HBD 3, PSA 134.33, QED 0.39
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(/N=N/N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: OPYFYWGZFLECPY-UUDCSCGESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 595.61, ALogP 4.09, HBA 10, HBD 2, PSA 162.7, QED 0.29
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: UWEJNKMEGIGAGY-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 391.39, ALogP 5.15, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): COc1cc(-c2nc(SCC(=O)NC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: GRGSWPPCXIQBLX-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 6180.25 nM (pChEMBL 5.210000038146973)
Descriptors: MW 594.7, ALogP 5.09, HBA 12, HBD 2, PSA 148.35, QED 0.14
Compound (SMILES): Cl.NC(=S)c1cccc(-c2cn(C3CCN(c4nccs4)CC3)c3cc(CNc4nnc(N)s4)ccc23)c1
InChIKey: OQDQYBPOUQLBPN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.75, ALogP 5.29, HBA 10, HBD 3, PSA 110.91, QED 0.24
Compound (SMILES): Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)cc(C(C)C)c1
InChIKey: WVYHJSWCINMSJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 391.52, ALogP 4.8, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc([C@H]2[C@@H]3CN(c4cc(Cl)ccn4)C[C@@H]32)no1
InChIKey: XATNITDFSRCWBI-HALDLXJZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay (15 minutes): The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 10 minutes or 90 minutes at room temperature prior to adding agonist. Following this incubation, about an EC50 concentration of cinnamaldehyde (75) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.85, ALogP 2.12, HBA 9, HBD 0, PSA 102.83, QED 0.49
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)CCCCO4)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: WQMIXSJDXKLPAH-NLUISRPLSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET assay
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1331.65
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(N5CCN(C)CC5)nc43)CC2)c1
InChIKey: DRDFWPRJOTTXGN-MAEOIBBWSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 2.54, HBA 9, HBD 2, PSA 114.43, QED 0.59
Compound (SMILES): [2H]C1([2H])Oc2cc(S(=O)(=O)N3CC4=C(CN(C(=O)C(O)c5cccc6oc(C)nc56)C4)C3)cnc2OC1([2H])[2H]
InChIKey: SCFWBZTVFCUBIZ-NZLXMSDQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.52, ALogP 1.18, HBA 9, HBD 1, PSA 135.3, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1Cn2nncc2CCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: LSXQVMZOPNHOBG-FKWFRFQNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 687.8, ALogP 0.1, HBA 9, HBD 5, PSA 210.51, QED 0.23
Compound (SMILES): CC(C)Nc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: JCEJFAGAEHSOAC-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.49, ALogP 4.56, HBA 6, HBD 1, PSA 75.94, QED 0.59
Compound (SMILES): Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c(=O)c1=O
InChIKey: UGSMVZAUCCRIFT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.43, ALogP 2.83, HBA 5, HBD 2, PSA 81.75, QED 0.65
Compound (SMILES): COc1cc2c(cc1O)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: UMNTTYNRROXWTB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-Cy5-GATCTAAAAGACTT-pY-3' as substrate measured after 15 mins by gel based fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 406.44, ALogP 3.31, HBA 7, HBD 1, PSA 73.16, QED 0.52
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-n3ccc(C(=O)O)n3)cc2F)N1CC(C)(C)F
InChIKey: KDDITTKNXMSLDP-JBEBIEQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 482.51, ALogP 5.41, HBA 4, HBD 2, PSA 74.15, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@@H](C)C2)n1
InChIKey: POKANPPMADPXNT-IBGZPJMESA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 544.68, ALogP 2.38, HBA 9, HBD 3, PSA 136.99, QED 0.46
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cccs2)[nH]c2ccccc12
InChIKey: QNQUTJGZWCWWQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.43, ALogP 5.31, HBA 3, HBD 1, PSA 58.93, QED 0.39
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(-c5ccnn5C)c5c(N)ncnc54)c3)cc2n1
InChIKey: VAZCIDBCHRWUPK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 3.97, HBA 10, HBD 2, PSA 121.59, QED 0.37
Compound (SMILES): Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)[C@H](C)N1CCOCC1
InChIKey: DVXKDRBZBOJVGG-JAUXOLPYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using BTK peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 60 mins by flourescence based plate reader assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.57, ALogP 3.07, HBA 5, HBD 2, PSA 90.14, QED 0.64
Compound (SMILES): Cc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: CQBUCSOBEYHPPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 288.78, ALogP 4.01, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(-n6cccn6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: FYHGDCNVRQYJDO-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.57, ALogP 3.01, HBA 6, HBD 1, PSA 87.54, QED 0.56
Compound (SMILES): Cn1c(=O)ccc2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIKey: LTKFHNPECDMZIC-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 310.74, ALogP 3.2, HBA 5, HBD 1, PSA 70.71, QED 0.74
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3cccnc3)ncc2=O)C(C)(C)C1
InChIKey: QQAXUAWTDUFGAK-ACVCQEAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.63, ALogP 3.9, HBA 6, HBD 1, PSA 88.32, QED 0.7
Compound (SMILES): CCCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: YOJAMANFZBEUHY-WZYWGQKZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 404.44, ALogP -1.7, HBA 8, HBD 5, PSA 168.41, QED 0.36
Compound (SMILES): CC(=O)NC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(Cl)c1
InChIKey: OMWQSFOIVDKXLG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.99, ALogP 2.13, HBA 6, HBD 1, PSA 105.25, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C(CCO)C2)cc1
InChIKey: URRVQZIATPXFAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): O=C(CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)Nc1ccccc1)Nc1ccccc1
InChIKey: LFEPAEJPKONHKJ-BGPOSVGRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with DTT followed by enzyme addition and measured after 10 mins by Glo-luminescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 500.69, ALogP 5.04, HBA 6, HBD 4, PSA 98.66, QED 0.16
Compound (SMILES): Cc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H]2C(=O)NC[C@H]2O)cc1
InChIKey: DFRNGRVSGODYLX-NQIIRXRSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 377.44, ALogP 2.05, HBA 3, HBD 4, PSA 94.22, QED 0.55
Compound (SMILES): CC(C)NC(=O)CN[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: CXEIFBZGKHYLOS-CZIWCDLHSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 4.61, HBA 2, HBD 3, PSA 56.92, QED 0.55
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12
InChIKey: YSFBPXVQYPPRBW-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.41, ALogP 2.86, HBA 6, HBD 3, PSA 98.83, QED 0.66
Compound (SMILES): Cc1cc(Nc2ncnc3cc(NS(=O)(=O)CCO)cc(N4CCC5(CC4)CC5)c23)nc(N2CCC(F)(F)CC2)n1
InChIKey: IAVFRMANDRDBPV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 588.69, ALogP 3.82, HBA 10, HBD 3, PSA 136.47, QED 0.36
Compound (SMILES): c1cnn([C@H]2C[C@@H](Oc3cc([C@H]4C[C@@H](n5cccn5)C4)ncn3)C2)c1
InChIKey: JJCBRKGWRLYBKK-GEEKYZPCSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 336.4, ALogP 2.77, HBA 7, HBD 0, PSA 70.65, QED 0.72
Compound (SMILES): CCC(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccc(OC)cc1)c1ccccc1
InChIKey: JSQJEDGOSMQVAV-USVIUORUSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 549.59, ALogP 3.82, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): Cn1ccc2ccc(-c3cc(N[C@@H](c4cccnc4)c4ccc(=O)[nH]c4)cc4nccnc34)cc21
InChIKey: MKBWCVPATVDDQB-MHZLTWQESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.53, ALogP 5.07, HBA 6, HBD 2, PSA 88.49, QED 0.38
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6ccc(F)cc6n5)CC4)ccc3C2=O)C(=O)N1
InChIKey: LJBBUSNWLWQUMC-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.55, ALogP 3.51, HBA 5, HBD 1, PSA 82.61, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(C(=O)Nc4ccc(C(F)(F)F)cc4)ccc3c2C)cc1
InChIKey: RWEGNPAMIDBSJW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human DDR1 (492 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 601.55, ALogP 5.64, HBA 8, HBD 4, PSA 160.93, QED 0.2
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JCIOSEINDAPDQJ-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1524.75
Compound (SMILES): COc1cc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: YTGFSRBIZIEFSE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1163.5 nM (pChEMBL 5.929999828338623)
Descriptors: MW 511.63, ALogP 2.53, HBA 10, HBD 3, PSA 124.97, QED 0.49
Compound (SMILES): O=C(NCC1(O)CCCCC1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: LWJOZANVZYDNGI-QAQDUYKDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP 5.56, HBA 2, HBD 3, PSA 65.12, QED 0.47
Compound (SMILES): Cc1csc(-c2cccc(CN(C)c3ccc4[nH]nc(C(=O)O)c4c3)c2)n1
InChIKey: ZEAYVIUTDXWDMX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.46, ALogP 4.33, HBA 5, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): Cc1cc(-n2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: AZAUWYRRCDGTFI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.4, ALogP 3.9, HBA 6, HBD 1, PSA 86.35, QED 0.66
Compound (SMILES): Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1F
InChIKey: XYVCWEWEPXYPNF-MUUNZHRXSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of c-MYC (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): COc1cc([C@H]2c3cccnc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: BZQGDXTWEQIORD-QAPCUYQASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.4, ALogP 2.11, HBA 6, HBD 0, PSA 81.2, QED 0.78
Compound (SMILES): O=C(O)c1cnc(SCCc2ccccc2)[nH]c1=O
InChIKey: XJDNGNGXQUTGPB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by RapidFire Mass spectrometry assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 276.32, ALogP 1.8, HBA 4, HBD 2, PSA 83.05, QED 0.64
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(I)n1
InChIKey: ORDVJSQOQYETRI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.15, ALogP 3.4, HBA 5, HBD 1, PSA 77.13, QED 0.47
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: OPECFVRNMDHMNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 553.06, ALogP 4.38, HBA 3, HBD 1, PSA 103.72, QED 0.37
Compound (SMILES): CCOc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: ZLAOKVPTSVSNRB-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 445.45, ALogP 4.13, HBA 6, HBD 0, PSA 73.14, QED 0.57
Compound (SMILES): N=C(NCCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccccc12
InChIKey: ZENKUQGXHYGPAV-FSJBWODESA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 6937 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.83, ALogP 3.51, HBA 2, HBD 4, PSA 76.06, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)nc(C2CC2)n1
InChIKey: KZXKWROQQPFRET-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 376.46, ALogP 3.39, HBA 6, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): Cc1ccc(/N=C/c2ccccc2O)cc1Br
InChIKey: AITNKGJATLPJLM-CXUHLZMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.16, ALogP 4.21, HBA 2, HBD 1, PSA 32.59, QED 0.83
Compound (SMILES): CCC(CO)NS(=O)(=O)c1ccc(C(=O)Nc2cccc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: FVWKUDPICKKWAA-VQCQRNETSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 557.72, ALogP 2.99, HBA 8, HBD 3, PSA 124.1, QED 0.43
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: QZCUEFPOINZFMG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 560.74, ALogP 3.79, HBA 6, HBD 2, PSA 115.89, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC3(CC2)CC3)n1
InChIKey: XPMHGNLQHYFTAY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 554.72, ALogP 3.53, HBA 8, HBD 3, PSA 127.76, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNC(=O)Oc2ccc3c(c2)CN2CCc4ccccc4C2N3C)ccc1O
InChIKey: SKFATRLUVYBNSY-GXDHUFHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 556.66, ALogP 4.61, HBA 7, HBD 3, PSA 103.37, QED 0.26
Compound (SMILES): Fc1c(-c2cccc3cccc(F)c23)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc12
InChIKey: YQKKZANCCQJMMD-OYRHEFFESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 542.63, ALogP 5.07, HBA 7, HBD 1, PSA 66.41, QED 0.38
Compound (SMILES): Cc1cc2nc3c(C(=O)NCCN4CCCC4)cccn3c(=O)c2cc1C
InChIKey: NVVRVKNYPDQRPX-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 364.45, ALogP 2.29, HBA 5, HBD 1, PSA 66.71, QED 0.72
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1
InChIKey: LECXWMXZZKCFAV-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.98, ALogP 5.22, HBA 8, HBD 3, PSA 117.85, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2cc(C34CCN(CC3)CC4)ccc2Br)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: JWVVERQXZNCUTG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 580.44, ALogP 8.39, HBA 2, HBD 1, PSA 40.54, QED 0.26
Compound (SMILES): NCCC(O)c1cc(F)cc(OCC2CCCCC2)c1
InChIKey: AKAUHJYIZQEYAX-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.37, ALogP 3.17, HBA 3, HBD 2, PSA 55.48, QED 0.84
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3C(=O)OC)nc12
InChIKey: BWXYWOGDGUWDQR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.44, ALogP 3.2, HBA 7, HBD 2, PSA 103.02, QED 0.49
Compound (SMILES): COc1ccc(Cn2ccc3cnc(Nc4cnn(CCCCCC(=O)NO)c4)nc32)cc1
InChIKey: RGASANSPLMBMNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 449.52, ALogP 3.49, HBA 9, HBD 3, PSA 119.12, QED 0.18
Compound (SMILES): CC1=C(C(=O)Nc2nnc(-c3ccncc3)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: RCMQWCZBXCYPOL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 543.01, ALogP 5.42, HBA 10, HBD 3, PSA 130.22, QED 0.27
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cc(F)cc(F)c5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: YJICMHRPAOFCRY-WJKQRCEYSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 536.51, ALogP 4.22, HBA 9, HBD 3, PSA 120.34, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: CSAWJPITHCZJKT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.47, ALogP 4.02, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): NC(=O)[C@@H]1CC(O)CN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: LILBAKYEAUUWIF-CGAIIQECSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 617.67, ALogP 0.92, HBA 11, HBD 4, PSA 188.37, QED 0.3
Compound (SMILES): CNC(=O)c1c(-c2cccc(O)c2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: HFIAZGUOIGBSNX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.45, ALogP 3.09, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(F)cnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1
InChIKey: CNUHIEXZNDMQEL-ABKYZYHSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 494.61, ALogP 5.16, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): Cc1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIKey: UNWOJKNPVOVVDS-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.14, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)c2cccnc2)cc2c1OCO2
InChIKey: QCRVISUPKSBBMR-ZEQRLZLVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 487.56, ALogP 3.35, HBA 6, HBD 0, PSA 81.2, QED 0.53
Compound (SMILES): C[C@]1(NC(=O)NC[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C[C@@H](O)C1
InChIKey: QSVVUBUAMQZUBK-AHHJVELYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.5, ALogP 4.96, HBA 2, HBD 4, PSA 77.15, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: NXUYKISBYMLBEI-OPTWNZHXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 647.78, ALogP -0.88, HBA 10, HBD 5, PSA 219.74, QED 0.25
Compound (SMILES): CCS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
InChIKey: KWYMXBRZSJQDIA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 547.74, ALogP 4.33, HBA 6, HBD 2, PSA 112.65, QED 0.51
Compound (SMILES): C[C@@H](Nc1nc(CO)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
InChIKey: ARWDACNKKUQBGN-XAISMOLKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 78.61 nM (pChEMBL 7.110000133514404)
Descriptors: MW 518.71, ALogP 5.32, HBA 8, HBD 2, PSA 88.33, QED 0.42
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccc(OC)c(C2CC2)c1
InChIKey: NEPKBPUVDZIBND-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.65, ALogP 2.49, HBA 7, HBD 1, PSA 97.41, QED 0.52
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: QEHPJQSKJHJSDE-DCURZTGUSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 549.62, ALogP 1.37, HBA 9, HBD 3, PSA 158.36, QED 0.2
Compound (SMILES): COC(=O)CCC(=O)N1CCc2ccccc21
InChIKey: AYMVNVWATJUROX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Covalent inhibition of glycosylated Notum 1 (unknown origin) using OPTS as reporter substrate incubated for 40 mins by microplate reader based analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 233.27, ALogP 1.53, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): COc1cc(N2CCC(N3CCN(C(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AQGLXXCBEXDRNS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to ALK (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 883.35, ALogP 4.5, HBA 14, HBD 4, PSA 198.51, QED 0.11
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)nc3[nH]ncc23)C1
InChIKey: LGILVONNASJJBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 545.45, ALogP 4.17, HBA 6, HBD 3, PSA 120.08, QED 0.33
Compound (SMILES): CCC(=O)N(CC(C)(C)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: AORIOLLAPPJVNF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.55, ALogP 4.03, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1ccco1
InChIKey: NYRORONHQWHQNN-KPKJPENVSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 308.12, ALogP 3.93, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): COc1cc(C[C@H]2CN3C[C@@H]4[C@@H](c5ccccc5)c5c(cc6c(c5OC)OCO6)[C@@H]4[C@H]3CN2)cc2c1OCO2
InChIKey: WQECFXZCKUFACM-FERBAXHVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 528.61, ALogP 3.91, HBA 8, HBD 1, PSA 70.65, QED 0.53
Compound (SMILES): Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccccc3C)n2)cc1
InChIKey: GPLGLSUFQDIKFU-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 462.58 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.63, ALogP 6.53, HBA 7, HBD 0, PSA 62.46, QED 0.19
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3C(F)(F)F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: IYOVPIXJLGVHDY-JTSJOTPCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 595.67, ALogP 4.69, HBA 6, HBD 2, PSA 90.7, QED 0.46
Compound (SMILES): O=C(O)C1CCCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: UGPNWHYPRCMMMZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.92, ALogP 5.94, HBA 5, HBD 2, PSA 78.6, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(C3CCCC3)CC2)o1
InChIKey: IARVGKXEVQVKOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 1.9, HBA 9, HBD 1, PSA 106.31, QED 0.66
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: WPAJIVUBONCJIM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 376.42, ALogP 3.75, HBA 7, HBD 1, PSA 89.29, QED 0.7