lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccsc3)cc2=O)C(C)(C)C1
InChIKey: RRIBZEXJJBIILW-ICCFGIFFSA-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 471.67, ALogP 4.57, HBA 6, HBD 1, PSA 75.43, QED 0.67
Compound (SMILES): OC[C@@H](O)CNCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: FVWUXRWBJXLEBM-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 624.92, ALogP 5.91, HBA 8, HBD 3, PSA 109.87, QED 0.16
Compound (SMILES): O=C(CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)N[C@H](CO)C(F)(F)F
InChIKey: RNMGPIDWIWACFS-LJMKFJKQSA-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 470.41, ALogP 5.18, HBA 2, HBD 3, PSA 65.12, QED 0.44
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1Cl)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: RBZJFMJNAKGPJO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.79, ALogP 4.57, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C#N)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: HCXKHRFACCDPIV-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 462.54, ALogP 3.23, HBA 7, HBD 2, PSA 137.73, QED 0.55
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: DFRHRVRXNJHTIM-UHFFFAOYSA-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 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 638.68, ALogP 3.42, HBA 10, HBD 3, PSA 167.08, QED 0.23
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C[C@H](C)O)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: YQTYRJWJKHTTFQ-VQTJNVASSA-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 558.71, ALogP 2.77, HBA 9, HBD 3, PSA 136.99, QED 0.45
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COC(=O)Nc4cccc(N5CCC5)n4)c3)c3ncnc(N)c23)n1
InChIKey: UYNOZOACWMRVET-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 496.54, ALogP 3.15, HBA 11, HBD 2, PSA 141.9, QED 0.36
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCOCC3)cc2F)N1CC(C)(C)F
InChIKey: RCYGCQMYXATIPJ-PUAOIOHZSA-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 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 457.54, ALogP 5.37, HBA 3, HBD 1, PSA 31.5, QED 0.57
Compound (SMILES): O=C(NCc1ccc2cc(CCN3CC4(CCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: LKGODYPZECUXPL-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 441.54, ALogP 3.13, HBA 5, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): CCc1cc(NCCOC)c2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: DFXFRQUITNWGIK-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 547.67, ALogP 4.75, HBA 10, HBD 2, PSA 121.59, QED 0.24
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001049a CLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(N)nc32)CC1
InChIKey: XXAGOPCOQGXRCQ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 441.63, ALogP 1.5, HBA 9, HBD 1, PSA 82.58, QED 0.69
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)C=CN(S(C)(=O)=O)C2
InChIKey: RXEPGHQEFMQIRP-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 478.57, ALogP 2.64, HBA 7, HBD 1, PSA 81.67, QED 0.68
Compound (SMILES): O=C(O)c1ccc(F)c(N2CCN(c3nn[nH]n3)CC2)c1
InChIKey: LRNOWIIAHONTHR-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.27, ALogP 0.36, HBA 6, HBD 2, PSA 98.24, QED 0.84
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)NC3CCCCC3)cc2)NC1=O
InChIKey: XAJRLQUJAYLOKT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 3.78, HBA 6, HBD 4, PSA 117.27, QED 0.61
Compound (SMILES): C[C@H]1C[C@@H](C(N)=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)C1
InChIKey: VGHJWAMLODRXST-LIRRHRJNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by Luminex assay
Measurement: IC50 = 27510 nM (pChEMBL 4.559999942779541)
Descriptors: MW 342.41, ALogP 3.1, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2Cl)C(=O)N1)C(N)=O
InChIKey: LIIXXEDIXOSZOX-FWEHEUNISA-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 716.24, ALogP -0.03, HBA 10, HBD 5, PSA 219.74, QED 0.26
Compound (SMILES): CNCC(C(=O)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1)c1cccc(Cl)c1
InChIKey: QOYCEPBXUUUZTO-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 501.99, ALogP 3, HBA 7, HBD 1, PSA 89.87, QED 0.56
Compound (SMILES): CCCCNc1nc(N)nc2ccc(-c3ccc(OC)cc3)nc12
InChIKey: TXWWBCOUODSUKL-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 323.4, ALogP 3.49, HBA 6, HBD 2, PSA 85.95, QED 0.68
Compound (SMILES): CC[C@H](C)n1cnnc1-c1cccc(N2Cc3c(CNC)cc(N4CCCC4)cc3C2=O)n1
InChIKey: GSYFMYSFTITYLN-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human full length recombinant HPK1 using 5FAM-AKRRRLSSLRACOOH as substrate preincubated for 20 mins and measured for 60 mins by microfluidic mobility shift assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 445.57, ALogP 3.79, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): CSc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)c1
InChIKey: SJCXFMHNWGVXHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 540.69, ALogP 4.46, HBA 9, HBD 1, PSA 97.44, QED 0.27
Compound (SMILES): CN(C)c1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2)CC(=O)N3)ncn1
InChIKey: VPHBXKKUEFVTMG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 491.68, ALogP 3.14, HBA 7, HBD 1, PSA 67.84, QED 0.69
Compound (SMILES): O=C(NC1CCc2ccccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: IMWPIUBZAWGJMY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.29, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.89
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3COC[C@@H]3O)nc2N2CCC3(CC2)CC3)c1
InChIKey: FDRNEZVYGRXZJJ-VXKWHMMOSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 543.69, ALogP 2.96, HBA 8, HBD 4, PSA 132.89, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: PXAGCXFULMQZMW-HVBNMLRDSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 7196 nM (pChEMBL 5.139999866485596)
Descriptors: MW 802.06, ALogP 7.52, HBA 10, HBD 3, PSA 175.43, QED 0.03
Compound (SMILES): COC(=O)c1csc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)n1
InChIKey: LPEOIKSUXLEXKL-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 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 522.97, ALogP 4.75, HBA 10, HBD 3, PSA 130.74, QED 0.32
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(F)cc5)C4)no3)c(=O)c21
InChIKey: KVSPYEYQFMGJNK-GXTWGEPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293F cells assessed as increase in Ca2+ influx by FLIPR calcium assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.38, ALogP 1.95, HBA 9, HBD 0, PSA 100.86, QED 0.52
Compound (SMILES): CNCCNC(=O)c1ccnc(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)c1
InChIKey: GUMSHIRYHBPSNX-OAHLLOKOSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 421.51, ALogP 1.76, HBA 7, HBD 3, PSA 113.83, QED 0.45
Compound (SMILES): CCN(CC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: JUPRNJZZVNJLBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2884 nM (pChEMBL 5.539999961853027)
Descriptors: MW 271.34, ALogP 1.21, HBA 3, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): CC1=C(C(=O)Nc2cncc(C(=O)O)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: JTQMHQQHIGQUSQ-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 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 502.92, ALogP 4.6, HBA 8, HBD 4, PSA 141.74, QED 0.31
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RNRCWURZHUDSIO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 984.25, ALogP 7.62, HBA 11, HBD 3, PSA 173.69, QED 0.05
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(C(=O)NCCCN(C)C)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SMMGDTUHUMCVSB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 611.79, ALogP 3.6, HBA 9, HBD 3, PSA 136.63, QED 0.26
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(N4CCCC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: TYNZPVIHFRFFIF-DAQNBYSMSA-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 458.57, ALogP 3.08, HBA 8, HBD 3, PSA 113.32, QED 0.42
Compound (SMILES): CC1(NCc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)CCCC1
InChIKey: FJMHEKOYGWLDTQ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.52, ALogP 3.53, HBA 5, HBD 3, PSA 91.29, QED 0.44
Compound (SMILES): CN1CCN(c2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C(=O)C1
InChIKey: KXTVTNBEIXBHEA-UHFFFAOYSA-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 540.55, ALogP 2.78, HBA 7, HBD 0, PSA 83.8, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCc1ccccc1
InChIKey: SEKKMNPMGCPQHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 330.37, ALogP 1.11, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(OC)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: FRDUGOTXGUABSQ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 2622 nM (pChEMBL 5.579999923706055)
Descriptors: MW 486.62, ALogP 4.36, HBA 9, HBD 1, PSA 84.23, QED 0.39
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)C[C@@H](C2CCOCC2)O3)cc1
InChIKey: CIBPIVAQARQOML-SANMLTNESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.62, ALogP 4.86, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc1C1CC1
InChIKey: HUSHHMHALDKPKN-AWEZNQCLSA-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 393.52, ALogP 4.5, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: HMSOYXYBLZNHIF-UHFFFAOYSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 615.7, ALogP 2.19, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): CC1(C)CN(C(=O)[C@H](CO)CC2CCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIKey: IXLISGVDDDBZAI-SXMXNQBWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 471.57, ALogP 2.84, HBA 6, HBD 2, PSA 95.66, QED 0.65
Compound (SMILES): CC1CN(CC2(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC23CCCC3)C(=O)CO1
InChIKey: XDDUZDFLFJJRCY-TZGCNFNXSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.47, ALogP 2.35, HBA 4, HBD 1, PSA 70.08, QED 0.76
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3ccccc3C)o2)ccc1O
InChIKey: OGJDMGQEYJFXFN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 321.38, ALogP 4.55, HBA 3, HBD 1, PSA 53.68, QED 0.77
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCCN(C)C)c3ccccc3)s2)cc1OC
InChIKey: NPCLLJJNGJAEPS-NPHAVVRNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 688.63, ALogP 5.78, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ncccc3c2)c1
InChIKey: AHPKYRCDJDTUOP-UHFFFAOYSA-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 30 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): Nc1nc(NCCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: ZWXLWDCEWHLMNV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 507.56, ALogP 2.8, HBA 11, HBD 5, PSA 185.59, QED 0.1
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CC(CO)(CO)C6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: KEYQOQRYLIXYFK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 563.62, ALogP 2.72, HBA 12, HBD 3, PSA 153.26, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCCCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SMSOEZUYBOCTCT-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 580.74, ALogP 4.44, HBA 8, HBD 2, PSA 124.6, QED 0.4
Compound (SMILES): CNCC1OCCCc2ccsc21
InChIKey: QSVFBEFJPQNHHR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 197.3, ALogP 1.97, HBA 3, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Cc1ccc(C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(-c4ncco4)s2)C3)cc1N1CCN(C)CC1
InChIKey: YANAYJVUGJZQRW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 551.69, ALogP 3.64, HBA 9, HBD 1, PSA 103.01, QED 0.39
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1C[C@@H]3[C@H](C1)[C@H]3c1ccc3c(c1)CCC3)C2
InChIKey: NWZMOARYADOSAS-LVGXBGEXSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL expressed in human HeLa cells assessed as amount of cleaved glycerol measured after 1 hrs by flow through assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 352.43, ALogP 2.24, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN(c1ncnc2[nH]c3cc(C#N)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: VOGFSOGRDATBMJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 359.44, ALogP 2.8, HBA 6, HBD 1, PSA 95.63, QED 0.77
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC(O)CC3)ccn2)c1
InChIKey: ZIIWJGBCHJGEPR-HNNXBMFYSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 466.57, ALogP 2.91, HBA 8, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): N#C/N=C(\N)Nc1cccc(C(=O)NCC(=O)NC[C@@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c1
InChIKey: APHKHUSBFXJNCH-OAHLLOKOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 520.33, ALogP 0.93, HBA 6, HBD 6, PSA 198.8, QED 0.16
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(C3CCOCC3)nn2)[C@H]1O
InChIKey: CTVAGAFWHVRDAX-ONICRPCBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 642.66, ALogP 1.22, HBA 14, HBD 3, PSA 159.03, QED 0.3
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCOCC1c1cccs1
InChIKey: APSZGYPTRPMABU-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 534.68, ALogP 4.16, HBA 7, HBD 1, PSA 87.9, QED 0.54
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)CC)n3)cc2)n1
InChIKey: UHSDCVHUGSHTIE-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 470.56, ALogP 3.01, HBA 8, HBD 2, PSA 136.06, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)c1
InChIKey: JMVUSISOBHBELQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 492.38, ALogP 4.6, HBA 7, HBD 2, PSA 84.83, QED 0.41
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
InChIKey: AFCWMWBOATWMJV-KHOVPCMASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 720.65, ALogP 6.25, HBA 9, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): CNc1ccc2cc(CC[C@H]3C[C@@H](n4cc(C)c5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2n1
InChIKey: MNSWNMQWUYUILS-MZTRBVECSA-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 432.53, ALogP 2.83, HBA 8, HBD 4, PSA 122.11, QED 0.38
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCC(=O)NO)cc34)C21
InChIKey: BRAPYILUNPCGHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in Baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 438.46, ALogP 3.12, HBA 5, HBD 3, PSA 97.9, QED 0.32
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1
InChIKey: VXOKMSNYMXNIAX-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.35, ALogP 4.25, HBA 8, HBD 2, PSA 101.1, QED 0.42
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: GAJUQJLKLWPSNR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.38, ALogP 2.51, HBA 8, HBD 2, PSA 128.93, QED 0.51
Compound (SMILES): O=C(NC1CC1)c1cncc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)c1
InChIKey: AATSPYFUWUVIKH-ZJSXRUAMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 61210 nM (pChEMBL 4.210000038146973)
Descriptors: MW 571.99, ALogP 4.41, HBA 5, HBD 4, PSA 112.22, QED 0.34
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccco2)cc1F
InChIKey: JHIGEFXYTBIKTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.39, ALogP 5.68, HBA 6, HBD 2, PSA 86.77, QED 0.45
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(C#N)C3)cc2F)N1CC(C)(C)F
InChIKey: YPBGOOHCEVJLME-SGANQWHYSA-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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.52, ALogP 5.49, HBA 3, HBD 1, PSA 46.06, QED 0.57
Compound (SMILES): NCCCCN(C[C@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21
InChIKey: SASWWPISKHTFAO-CTNGQTDRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(N(C)C)cc2=O)C2(CCCC2)C1
InChIKey: YFRNPXCXIPKFIY-VWRCBCJMSA-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 528.74, ALogP 3.75, HBA 6, HBD 1, PSA 86.09, QED 0.58
Compound (SMILES): C#CCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCC)c4[nH]3)(CC1)CC2
InChIKey: HPGLNKYCDIIEST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.56, ALogP 2.44, HBA 6, HBD 2, PSA 101.78, QED 0.62
Compound (SMILES): Nc1ccc2ccc(OCc3cccc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: IIJIGPQRPSLOOH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 416.87, ALogP 4.37, HBA 7, HBD 2, PSA 104.87, QED 0.45
Compound (SMILES): Cc1cc(NCCN(C)CCCCc2ccccc2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: GRGXUPCDIGAJPU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 586.74, ALogP 6.2, HBA 9, HBD 2, PSA 107.01, QED 0.15
Compound (SMILES): O=C(O)c1cnc(SCc2ccccc2)[nH]c1=O
InChIKey: FZQGMHMSZJMNOX-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 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.29, ALogP 1.76, HBA 4, HBD 2, PSA 83.05, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JBVPOLBOSKNBGA-IDPGMKSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 1 hr by scintillation counting method
Measurement: Ki = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1150.79
Compound (SMILES): CC(C)(Oc1c(F)cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIKey: GQXKOINOVGJLTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 418.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.36, ALogP 3.62, HBA 6, HBD 1, PSA 86.35, QED 0.57
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1423.61
Compound (SMILES): CCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIKey: JGHSBAPYWVMHHA-BBFAPANISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1603.98
Compound (SMILES): Cc1cc(F)c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: DDSGVLBTNFTTMV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 544.51, ALogP 6.13, HBA 5, HBD 3, PSA 101.58, QED 0.34
Compound (SMILES): CNc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: RIQIVZAWHXXRDX-GFCCVEGCSA-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 430.43, ALogP 3.78, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccccc1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: CHRKYCQDEABPCW-MXBUBSDBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.45, ALogP 3.27, HBA 6, HBD 0, PSA 57.23, QED 0.58
Compound (SMILES): COC(=O)c1nc(N)nc(Nc2cc(F)c(I)c(F)c2)n1
InChIKey: DATILFYUDSRBBK-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS assessed as reduction in 2,3-cGAMP synthesis by measuring ATP consumption incubated for 20 mins by Kinase Glo luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 407.12, ALogP 1.87, HBA 7, HBD 2, PSA 103.02, QED 0.46
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: AWXNIPCCRHONEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 15430 nM (pChEMBL 4.809999942779541)
Descriptors: MW 503.6, ALogP 6.34, HBA 3, HBD 2, PSA 74.43, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(CO)CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: AKRPIJYLBXNVCM-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.66, ALogP 3.74, HBA 7, HBD 3, PSA 114.87, QED 0.45
Compound (SMILES): Cn1cc(Nc2ncc3cccc(NC4CCNCC4)c3n2)cn1
InChIKey: SJNLXXVIZURMKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.4, ALogP 2.27, HBA 7, HBD 3, PSA 79.69, QED 0.68
Compound (SMILES): Cc1cnc(Nc2ccncc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: KMIGNKVPSGYGNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.42, ALogP 2.03, HBA 6, HBD 2, PSA 83.04, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(C(C)=O)c4)nc32)c1
InChIKey: SDDKPSMWCYITGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 508.58, ALogP 5.29, HBA 8, HBD 2, PSA 118.87, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ZYDNPRHGKNWOFG-DGGHJAQHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1642.85
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCc1cccc2ccccc12
InChIKey: UGYGRDVZHGAERG-MRXNPFEDSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 294.36, ALogP 1.75, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: GPUBZQODOKUJJU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.64, ALogP 6.71, HBA 7, HBD 1, PSA 78.25, QED 0.17
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1CC1CC1
InChIKey: YNZSFAMFHMTZEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 320.19, ALogP 2.66, HBA 3, HBD 0, PSA 38.13, QED 0.85