lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BOHWINNRAGTTTD-QVWIHFFISA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1134.37
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
InChIKey: FCUJMVMWOLCXGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.38, ALogP 3.73, HBA 2, HBD 1, PSA 28.26, QED 0.8
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1)Cc1ccccc1N(C)C
InChIKey: YBRDBKBPQPOZNC-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.6, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.22
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2cccc3c2OC(F)(F)O3)CC1
InChIKey: YEMAFFUMFVWWCA-ZRGWGRIASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by recombinant murine IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.9, ALogP 6.14, HBA 3, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4ccc[nH]c4=O)c3)c(=O)oc2c1
InChIKey: ROVYUMXWDJYFLI-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 501.58, ALogP 4.77, HBA 6, HBD 2, PSA 104.64, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(CCc3c(C)nc4oc(-c5ccccc5)nn4c3=O)CC2)cc1
InChIKey: PKWKWVHJLGYKKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.52, ALogP 3.03, HBA 8, HBD 0, PSA 76.11, QED 0.45
Compound (SMILES): Oc1c(F)cc(Nc2ncc3ncn(-c4ccc(CCN5CCOCC5)cc4)c3n2)cc1F
InChIKey: UWGYODGLBGTABR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 in human MOLM-13 assessed as reduction in cell viability measured after 72 hrs by MTS assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 452.47, ALogP 3.42, HBA 8, HBD 2, PSA 88.33, QED 0.43
Compound (SMILES): CC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1cnn(c1)C(C)(C)COc1cc-2ccn1
InChIKey: WZPMTUXLFXEYIB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human whole blood assessed as reduction in nigericin-induced IL-1beta level preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 454.55, ALogP 3.24, HBA 7, HBD 1, PSA 103.18, QED 0.61
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1cc(C2CC2)c2c(ccc3[nH]ncc32)n1
InChIKey: IUMARYQWTKVJMI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 343.31, ALogP 4.4, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4cc(F)c(NC(=O)c5cc6c(n(-c7ccccc7)c5=O)CCCC6=O)cc4F)ccn3)CC2)CC1
InChIKey: MFZSNXAYRLASRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 711.77, ALogP 5.32, HBA 9, HBD 2, PSA 129.11, QED 0.26
Compound (SMILES): COC(=O)c1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: IJUVLRQDHNRBCW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.54, ALogP 3.83, HBA 7, HBD 1, PSA 86.63, QED 0.3
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cncs3)nc2c1F
InChIKey: DXTAOMRWXAOUKD-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of casein kinase 1epsilon (unknown origin)
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.48, ALogP 2.88, HBA 10, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Cn3cc(CN4CCc5cc(OC)c(OC)cc5C4CCCN4C(=O)c5ccccc5C4=O)nn3)c2c1
InChIKey: JLEUABRXWVMKHP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe using butyrylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 691.79, ALogP 4.32, HBA 10, HBD 2, PSA 143.91, QED 0.16
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: BPIIWFUWNLBJHF-ADKRDUOOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein using exogenous LDL and HDL in 2% human serum by liquid scintillation analysis
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 697.55, ALogP 9.87, HBA 4, HBD 1, PSA 76.07, QED 0.19
Compound (SMILES): COc1cc2c(NCC3CCC(c4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: FSACPLDXILRSSO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 612.77, ALogP 7.18, HBA 8, HBD 3, PSA 109.09, QED 0.09
Compound (SMILES): CCC(c1nc2cc(Cl)ccc2[nH]1)[C@H]1[C@@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@@H]21
InChIKey: MPTQHRCGXTZZGU-ZIPGTUKPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.93, ALogP 6.84, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(C(=O)O)cc1
InChIKey: CQJQPRLRRCOLRL-IGAJHJTCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 352.35, ALogP 3.46, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: UHABTHCQCIQHSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.48, ALogP 2.84, HBA 6, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): Clc1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: YEQRPTVLWPWZTD-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesiense MVAT4 rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 360.85, ALogP 5.64, HBA 4, HBD 2, PSA 49.84, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3cccc(C(F)(F)F)c3)cccc21
InChIKey: AGZZEEHMCBOBFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.5, ALogP 5.07, HBA 5, HBD 1, PSA 60.33, QED 0.36
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(CC3CC3)c12
InChIKey: HIOOSOOONHYLBW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-6 secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by MSD assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.52, ALogP 5.17, HBA 7, HBD 0, PSA 75.2, QED 0.43
Compound (SMILES): C[C@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: JNPNRKXZLIGUCT-AWEZNQCLSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 362.46, ALogP 3.97, HBA 6, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3c(c2CN(CC(F)(F)F)C1=O)C(F)(F)C(=O)N3)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BJCIUGQLZIVCJA-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 626.97, ALogP 3.74, HBA 6, HBD 2, PSA 120.4, QED 0.43
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2cncc(OC)c2)CC1
InChIKey: ZYMRNXUUUXKSAY-WHSLLNHNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by recombinant murine IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.92, ALogP 5.23, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12
InChIKey: VXRQAHVFFNIFFC-BCTJHDQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based scintillation counting method
Measurement: EC50 = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 483.57, ALogP 3.01, HBA 5, HBD 4, PSA 97.82, QED 0.43
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: DWYHVSXEARXXHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 596.72, ALogP 3.5, HBA 10, HBD 1, PSA 132.36, QED 0.27
Compound (SMILES): Clc1cnc(CNc2ccc3sncc3c2)s1
InChIKey: GFNPFAVLEASBJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at human TRPV4 expressed in HEK cells assessed as increase in GSK1016790A-induced intracellular calcium level measured after 1 hr by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.79, ALogP 4.02, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21
InChIKey: SOKNKUMZPAEZEA-DENIHFKCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.49, ALogP 3.04, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: DAFXORGITPTPFG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 312.33, ALogP 1.59, HBA 4, HBD 1, PSA 81.86, QED 0.93
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: ULBRYJHARDNUDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human A-431 cells assessed as reduction in RNA polymerase2 phosphorylation at C-terminal ser2 residue incubated for 4 hrs by In-cell Western analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 464.54, ALogP 4.02, HBA 5, HBD 2, PSA 81.69, QED 0.57
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QASMGTDNJHGVJW-NZKHRDNMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(F)c1
InChIKey: OSSQCGAASUFADY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.48, ALogP 4.18, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: LSTMHRZEOHLEAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2488 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.43, ALogP 3.67, HBA 6, HBD 3, PSA 92.07, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)c(Cl)s2)C[C@@H]1O
InChIKey: HWXCEFOGNFTPSF-XDFPRPEVSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 599.52, ALogP 3.51, HBA 10, HBD 3, PSA 153.73, QED 0.33
Compound (SMILES): COc1cncc2c1[C@]1(O)[C@@H](CN3CCOCC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIKey: IFRZKYZIXROIRF-PUOQHSKASA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A (unknown origin) assessed as inhibition of translation of RNA featuring short 5'-UTR of tubulin
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 567.48, ALogP 3.68, HBA 7, HBD 2, PSA 84.28, QED 0.47
Compound (SMILES): CCSc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: NRKCGWJFCSJXCY-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 357.39, ALogP 3.57, HBA 6, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(F)cc2)n1
InChIKey: VPQCQKZAXMGYJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.22, ALogP 5, HBA 3, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): CCN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(Cl)ccc1OC
InChIKey: MCWYCVLTQSVHRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.01, ALogP 5.52, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): CCN(CC)C(=O)CNc1cccc(S(N)(=O)=O)c1
InChIKey: GYDMNSXYXYCDGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 123.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 285.37, ALogP 0.61, HBA 4, HBD 2, PSA 92.5, QED 0.8
Compound (SMILES): CO[C@@H]1CCN(c2cc(N3CCOCC3)cc(=O)[nH]2)[C@H]1Cc1ccccc1
InChIKey: GNYNSVCRNXNYNU-RBUKOAKNSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.47, ALogP 2.05, HBA 5, HBD 1, PSA 57.8, QED 0.87
Compound (SMILES): Nc1nc(Cc2ccccc2)cn2c1nc1ccccc12
InChIKey: NULDMQXOPYHTEN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 274.33, ALogP 3.06, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): CC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)N1CCCCC1=O
InChIKey: PZNKQEOIVWPVTA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.47, ALogP 5.04, HBA 2, HBD 1, PSA 53.17, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(OC2CCN(CC(F)(F)F)CC2c2ccc(F)c(F)c2)cc1F
InChIKey: ZBLYTMOPDJSMFJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 581.49, ALogP 5.38, HBA 5, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): CNC(=O)/C=C/c1ccncc1-c1ccc2cc[nH]c2c1
InChIKey: TVIGYYOJLHHHKZ-SNAWJCMRSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of CDK19/Cyclin C (unknown origin)
Measurement: IC50 = 28.19 nM (pChEMBL 7.550000190734863)
Descriptors: MW 277.33, ALogP 2.99, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2C(CCN2C(=O)OC2CC2)C1
InChIKey: HYNKSAGQZSPYPJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.9, ALogP 3.36, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1
InChIKey: QUKLTKQLXYSPFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 472.52, ALogP 3.74, HBA 5, HBD 3, PSA 103.01, QED 0.4
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: MEJOWRJWDWAODC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.27, ALogP 3.71, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CCC(Oc1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RGBWKRQKGURHQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 19940 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.42, ALogP 1.74, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1Cl
InChIKey: DAIZHHMPKTVVJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 483.88, ALogP 4.28, HBA 7, HBD 2, PSA 106.85, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)c2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: AAMZULUEZPUVKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 390.27, ALogP 3.73, HBA 5, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: YLUAUDRMSFJFJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 372.81, ALogP 3.81, HBA 4, HBD 1, PSA 70.69, QED 0.76
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(Cl)cc3)c2=O)cc1
InChIKey: YURSHBWNQHDYDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma expressed in monkey CV1 cells assessed as receptor transactivation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.06, ALogP 5.52, HBA 6, HBD 1, PSA 86.35, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccccc32)cc1
InChIKey: MQXHVDRLLDPMQG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 296.37, ALogP 3.15, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUZQMRRXRBMKDI-OWXRPFKXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 733.83, ALogP -1, HBA 10, HBD 9, PSA 260.05, QED 0.06
Compound (SMILES): Cn1c(SCCCCCC(=O)O)nnc1-c1ccncc1
InChIKey: MZSBUEFOZQDGFE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full-length recombinant HDAC3 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 306.39, ALogP 2.61, HBA 6, HBD 1, PSA 80.9, QED 0.6
Compound (SMILES): Cn1c(Cc2nn(CCC=O)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: OOPJYDONKJPGOM-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 615.59, ALogP 6.08, HBA 9, HBD 1, PSA 111.77, QED 0.1
Compound (SMILES): CC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: SVKJVNNCLVHGOA-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged p110gamma expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 429.46, ALogP 4, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): CCOc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIKey: FSPRSLKDBVOOEP-YSMPRRRNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.56, ALogP 6.14, HBA 6, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): Cc1ccccc1-c1nc(CCC(=O)O)oc1-c1ccccc1
InChIKey: YIOUFJSYAYBQKR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3cccc(Cl)c3)cccc21
InChIKey: OQHRGQKGSVATEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 4841 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.02, ALogP 4.29, HBA 6, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3ccc(Cl)cc3)coc2c1
InChIKey: DLSDTGKBXANRIC-GORDUTHDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.75, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccc(C(F)(F)F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: QWSOMDIYNCKXOO-BWBFMJMBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by FLIPR method
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 575.33, ALogP 0.18, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): Cc1nc2ccc(-c3cncc(C(F)F)c3)cc2n2c(C3CCOCC3)nnc12
InChIKey: MGWKNFSOFRTXCS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.41, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): O=C(NC1(c2ccc3c(n2)CCN3C(=O)OC2CC2)CC1)c1ccc(Cl)cc1
InChIKey: QRVCBXJJZOUQRP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as unbound compound concentration by human whole blood assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.86, ALogP 3.82, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccc(Cl)cc2Cl)nc1NC1CCCC1
InChIKey: RUAVAAXWRAUNAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of tracer K5 binding to NanoLuc-fused TYRO3 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: WYFIHMKPTDEJID-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of recombinant human LDHB using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 597.69, ALogP 3.86, HBA 9, HBD 2, PSA 140.64, QED 0.3
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: WCXZTJJFOZNHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): CC[C@H](C)n1nc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: ULRLWVKYCZRWGO-FQEVSTJZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using H3K27me0 peptide substrate incubated for 3 hrs by HMT assay
Measurement: IC50 = 10.78 nM (pChEMBL 7.96999979019165)
Descriptors: MW 527.67, ALogP 4.02, HBA 7, HBD 3, PSA 107.94, QED 0.34
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: XFWWVOBRRAOJSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1
InChIKey: AJHZEYSQHXGBRL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 380.76, ALogP 5.52, HBA 5, HBD 2, PSA 59.07, QED 0.61
Compound (SMILES): Cc1cccc(Cn2c(CN3CCN(C(=O)C(C)C)CC3)nc3ccccc32)c1
InChIKey: XMBDDOKFMMUWQU-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 390.53, ALogP 3.69, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): Cc1ccc(C)c(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIKey: XIUACKVOZPGGAY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as increase in cAMP level incubated for 30 mins by cAMP-Glo assay
Measurement: EC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 293.37, ALogP 4.47, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: LYWPHBLBRYXQSJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 339.4, ALogP 2.25, HBA 4, HBD 3, PSA 95.66, QED 0.59
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(Cl)c5)s4)cnc3c2)cn1
InChIKey: JGDCBWHESDAKNG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 390.9, ALogP 5.78, HBA 5, HBD 0, PSA 35.12, QED 0.39
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CN5CCOCC5)cc4c3N(C)C2=O)c1F
InChIKey: XSNHNDWDZPRWCO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.48, ALogP 3.27, HBA 6, HBD 1, PSA 83.16, QED 0.61
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RPXUPQNHYGEYEU-BIHRQFPBSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.73, ALogP 4.56, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: PTJBMQVUHYZJLN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R (959 to end residues) using KKKSPGEYVNIEF as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.43, ALogP 3.81, HBA 7, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIKey: UGPLVKHFTDOSOG-SFHVURJKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.52, ALogP 3.11, HBA 7, HBD 3, PSA 149.23, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(CN2CC(C(N)=O)Oc3ccccc32)c1
InChIKey: GAXWJRUXKUURPL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 325.37, ALogP 1.9, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): Cc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)no1
InChIKey: RXPRVDHTUVMMTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity towards CDK12 (unknown origin) by Discover X assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.44, ALogP 2.72, HBA 10, HBD 2, PSA 122.81, QED 0.4
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1ccccc1C(F)(F)F
InChIKey: HDMYLIJUBRHCCJ-NXNYUAIASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.55, ALogP 7.11, HBA 4, HBD 1, PSA 83.91, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FYIJFWZBSFEMNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was run in white polystyrene flat-bottom 384-well plates (Greiner, cat. No. 781075). Assays were carried out in 40 i1 reaction volumes. Various concentrations of test ligands in 0.4 microlitres of DMSO were added to assay plates using an acoustic liquid dispenser. 4 nM purified Nâ(HN)6-GST-TCS-hRORÎ³ (258-518) was mixed with 40 micrograms Yttrium oxide (YOx) glutathione SPA imaging beads in assay buffer (20 mM Tris, 150 mM NaCl, 10% Glycerol, 0.25% CHAPS, 1 mM TCEP) prior to adding 30 microlitres to test ligands. Assay plates were incubated for one hour at room temperature before adding 10 microlitres tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide to test plates in assay buffer (final concentration, 25 nM). Test plates were incubated for 16 hours and read using a LEADseeker Multimodality imaging instrument.
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.45
Compound (SMILES): NC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1[S+]2[O-]
InChIKey: GHZDPJSQRIMLOB-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.45, ALogP 2.72, HBA 5, HBD 3, PSA 118.72, QED 0.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: VAOXNKVUDSXJMW-DIIMNECFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 806.97, ALogP 3.88, HBA 6, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccncc3)ccc2F)c1
InChIKey: JHXYEKYRIWFSRY-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 538.55, ALogP 5.23, HBA 6, HBD 3, PSA 97.86, QED 0.25
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: NVZWLMGDVMWXOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 442.9, ALogP 4.75, HBA 6, HBD 2, PSA 68.18, QED 0.47
Compound (SMILES): Cn1cc(-c2noc(-c3cc(Nc4ccccc4)ncn3)n2)c2ccccc21
InChIKey: NVVORLJXVCQAMZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 368.4, ALogP 4.43, HBA 7, HBD 1, PSA 81.66, QED 0.51
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCCCC2)n1
InChIKey: JGKRUNOWZOHUBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 429.51, ALogP 1.58, HBA 9, HBD 1, PSA 129.12, QED 0.63
Compound (SMILES): Cn1cc2cc(-c3ccc(CN4Cc5ncsc5C4=O)c(F)c3)ccc2n1
InChIKey: XFZVUORXFGXXCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Positive allosteric modulation of human muscarinic acetylcholine M3 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.99, HBA 5, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)c2)C[C@@H]1O
InChIKey: RSAMFWNUOBWHFF-POAQFYNOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.44, ALogP 2.09, HBA 9, HBD 3, PSA 149.43, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4n[nH]c5ccccc45)n3)cc2)CC1
InChIKey: QNCJSYGDOXQRQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): C[C@@H](O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: BUJLMFKZIJWAPL-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.42, ALogP 4.72, HBA 6, HBD 4, PSA 108.4, QED 0.42
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cnn(Cc3ccccc3)c2)C[C@@H]1O
InChIKey: MUJHZPSIEOHDFE-SUMDDJOVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 472.53, ALogP 0.72, HBA 10, HBD 3, PSA 162.32, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WIEVAFQHFJCKDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 382.46, ALogP 1.44, HBA 5, HBD 2, PSA 123.4, QED 0.81
Compound (SMILES): COc1cc2nc(-c3ccccc3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: XUPMSHMBHAZMIA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 514.59, ALogP 4.16, HBA 9, HBD 3, PSA 121.73, QED 0.24
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC=C(CO)CO
InChIKey: UUHVLERXBOHWNS-VIRYQLDASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of A23187 and measured after 10 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.67, ALogP 6.55, HBA 4, HBD 3, PSA 69.92, QED 0.33