lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C)c2)ccn1
InChIKey: FFTUIKFDUYMWTI-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COC(=O)C1CCN(C(=O)C[C@H](NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)CC1
InChIKey: LEBIKKZYRBLOMD-CPCREDONSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 > 644 nM (pChEMBL 6.190999984741211)
Descriptors: MW 798.34, ALogP -0.2, HBA 10, HBD 5, PSA 204.58, QED 0.1
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCC2)cc1
InChIKey: HTYAUVPWXCEUDN-LJQANCHMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.42, ALogP 3.05, HBA 3, HBD 2, PSA 85.23, QED 0.84
Compound (SMILES): Cc1cc(N2Nc3cc(O)ccc3-c3c2c2ccc(O)cc2oc3=O)ccc1OCCN1CCC=C(C(=O)O)C1
InChIKey: SISSMRYZIKZMPG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 98.25 nM (pChEMBL 7.010000228881836)
Descriptors: MW 541.56, ALogP 4.75, HBA 9, HBD 4, PSA 135.71, QED 0.25
Compound (SMILES): CN1C[C@H]2C[C@@H]1C[C@@H]2n1cc(Nc2nc(NC3(C)CC3)c3c(=O)n(CC(F)F)ccc3n2)cn1
InChIKey: JDHQUBOLROEDKO-UNEWFSDZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 470.53, ALogP 3.23, HBA 9, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): O=c1[nH]c(Cl)c(CCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIKey: YVUBTMDDRYHPIQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.68, ALogP 2.52, HBA 2, HBD 2, PSA 65.72, QED 0.85
Compound (SMILES): Cc1cc([C@@H]2N[C@H](CO)Cc3ccc(Cl)cc32)ccc1Cl
InChIKey: VKBWPIGSPJAYMX-YOEHRIQHSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Agonist activity at human TRPM4 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit by measuring membrane potential by FLIPR assay
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 322.24, ALogP 3.9, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)c(F)c1
InChIKey: MDEVZDLOHZOESS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 572.6, ALogP 8.08, HBA 5, HBD 2, PSA 53.18, QED 0.18
Compound (SMILES): O=C(C1CCC(F)(F)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: SZMLNRVSTUBLHZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 577.68, ALogP 7.33, HBA 7, HBD 0, PSA 98.15, QED 0.28
Compound (SMILES): Cn1cnc(COC(=O)N[C@H]2CCc3c(C(=O)Nc4ccc(F)c(Cl)c4)ccc(F)c32)n1
InChIKey: DMJDVZSGLNPLSS-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.86, ALogP 3.91, HBA 6, HBD 2, PSA 98.14, QED 0.6
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
InChIKey: HWBPESUHQMIXLB-JUPXILGHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.54, ALogP 1.95, HBA 5, HBD 3, PSA 127.32, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)NC(CSCc1ccccc1)C(=O)O
InChIKey: QPJDYFJSCDMPOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 329.42, ALogP 2.73, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(O)CNC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZFEMYCBCXYXLHW-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1048.29
Compound (SMILES): Cc1cccc2nc(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)n(C)c12
InChIKey: RPEQWZQNDQOWBU-IBGZPJMESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.5, ALogP 4.16, HBA 6, HBD 1, PSA 83.76, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NCc1ccco1
InChIKey: UITALFSITOICNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Inhibition of TEV cleavage site-fused His6-tagged WNK1 (194 to 483 residues) (unknown origin) expressed in Rosetta (DE3) cells using GST-OSR1(314 to 344) peptide as substrate measured after 30 mins by [gamma-32P]-ATP based liquid scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.09, ALogP 4.06, HBA 6, HBD 1, PSA 102.45, QED 0.41
Compound (SMILES): CCNC(=O)C(C)(O)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIKey: RDOBSVBMUCTXKO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 453.45, ALogP 2.75, HBA 6, HBD 4, PSA 116.24, QED 0.46
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1cc2ccccc2s1
InChIKey: MWPXPBFECIUESP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 322.41, ALogP 4.76, HBA 2, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: GTJTVOBMGAUNFW-IIGFPRLYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CHO-K1 cell membrane measured after 1 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 760.89, ALogP 5.98, HBA 10, HBD 5, PSA 162.45, QED 0.06
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCOCC4)nn23)c1
InChIKey: MLJLUKMKPWLQLP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.48, ALogP 2.71, HBA 8, HBD 1, PSA 95.57, QED 0.52
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1Cc2cnnn2CC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: JTPHQEDCKZKBKZ-SLJYAKFTSA-N
Target: Ribosomal RNA small subunit methyltransferase A (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9I5U5
Assay: Binding affinity towards Pseudomonas aeruginosa RsmA measured by fluorescence polarization assay
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 894.99, ALogP -2.59, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccccc1
InChIKey: JWLTUKVQKRCAJD-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor-de-lys substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.3, ALogP 2.66, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ncccc12
InChIKey: CMLHBXOFXLCXGW-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.4, ALogP 3.39, HBA 6, HBD 2, PSA 70.93, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIKey: RFQDLTYXNINJON-OYNZBZHQSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2i subunit using Ac-RLR-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.16
Compound (SMILES): Oc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1
InChIKey: MSGBLTMRTAWJCK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.86, ALogP 5.33, HBA 5, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)C(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)C4)cc3)cc2)C(C)(C)C)cc1
InChIKey: ACMVOJXLOLDHDX-XTVHMVLRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1160.33
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3cc(F)ccc32)cc1
InChIKey: KCNMTQVKKFREAN-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.46, ALogP 4.16, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): C[C@H]1C[C@@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cccc3[nH]c1=O)O2
InChIKey: KBLPHMRCKHFBJB-QWHCGFSZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.44, ALogP 2.09, HBA 6, HBD 2, PSA 96.01, QED 0.47
Compound (SMILES): CC(C)(C)[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CQDIVDMHKRLIRW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.4
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCC(N3C(=O)[C@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIKey: XSEMMBSLRMCHPX-CLJLJLNGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.58, ALogP 3.85, HBA 4, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: JARNTEKDRUWDJN-XVOCEWIJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 610.09, ALogP 3.16, HBA 12, HBD 4, PSA 151.85, QED 0.17
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cccc7ccccc67)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: RPEYFLORMNSXDC-ZNIDUGPUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type full length STING expressed in 293T cells incubated for 7 hrs by luciferase/cell based assay
Measurement: EC50 = 42450 nM (pChEMBL 4.369999885559082)
Descriptors: MW 799.59, ALogP 1.08, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC)cc1O
InChIKey: YURJBXYTSFIOOT-LSDHHAIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 272.39, ALogP 4.68, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): COc1cc(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)ccc1N1CCN(C)CC1
InChIKey: SJJYOUQQFZPJEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.43, ALogP 4.77, HBA 8, HBD 2, PSA 83.72, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCOCCOCCn1cc(CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23C=Cc2cc([N+](=O)[O-])ccc2O3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23CCc2cc([N+](=O)[O-])ccc2O3)nn1
InChIKey: SQKBSPJLGLPLAW-LPHOTGGXSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of Cathepsin E (unknown origin) using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 12.04 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3052.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nc(N)nc(NCCc3c[nH]c4ccccc34)n2)CC1
InChIKey: QYJKOXINDLTROG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 515.67, ALogP 3.61, HBA 9, HBD 4, PSA 120.25, QED 0.21
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)F)C1=O
InChIKey: ACAARKVFRVCUMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 656.76, ALogP 5.16, HBA 8, HBD 2, PSA 103.59, QED 0.25
Compound (SMILES): CC(C)N(Cc1ccc(CC(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: CECUOKFKAABNGR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 434.41, ALogP 2.89, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2cccnn2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIKey: HEMVNRUIGOXROO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time dependent inhibition of CYP2D6 (unknown origin) preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 610.52, ALogP 5, HBA 8, HBD 2, PSA 135.64, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)cc1
InChIKey: FNZGHWSBOGBXEO-XZWHSSHBSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human full length His-tagged p38beta expressed in baculovirus expression system preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 618.79, ALogP 7.29, HBA 8, HBD 2, PSA 101.61, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: VCAMKOOGZCLSNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.3, ALogP 2.36, HBA 5, HBD 1, PSA 100.98, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: BQVGHOMAZSLBPG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.53, ALogP 2.36, HBA 4, HBD 3, PSA 101.29, QED 0.68
Compound (SMILES): Cc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(C)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: CMDAXTRZKOCVAC-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 561.53, ALogP 5.94, HBA 5, HBD 0, PSA 53.74, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CO3)cc2)cc1
InChIKey: ADEXXMLIERNFQB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.45, ALogP 2.02, HBA 6, HBD 1, PSA 102.07, QED 0.73
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
InChIKey: LUMXDKZMUPIRHM-FKJUYZFESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Fluorescence Assay (FRET): SARS-CoV-2 3C-like (3CL) protease fluorescence assay (FRET): Recombinant SARS-CoV-2 3CL-protease was expressed and purified. TAMRA-SITSAVLQSGFRKMK-Dabcyl-OH peptide 3CLpro substrate was synthesized. Black, low volume, round-bottom, 384 well microplates were used. In a typical assay, 0.85 μL of test compound was dissolved in DMSO then incubated with SARS-CoV-2 3CL-protease (10 nM) in 10 μL assay buffer (50 mM HEPES [pH 7.5], 1 mM DTT, 0.01% BSA, 0.01% Triton-X 100) for 30 min at RT. Next, 10 μL of 3CL-protease substrate (40 μM) in assay buffer was added and the assays were monitored continuously for 1 h in an Envision multimode plate reader operating in fluorescence kinetics mode with excitation at 540 nm and emission at 580 nm at RT. No compound (DMSO only) and no enzyme controls were routinely included in each plate. All experiments were run in duplicate.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 496.56, ALogP 0.99, HBA 6, HBD 4, PSA 140.83, QED 0.43
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c(Cl)cn4)ncc3F)cc2n1C(C)C
InChIKey: BNPGWCOARVMGMG-FZEVHQGJSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2n1Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1
InChIKey: SVHSGKFLTVBGOL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and measured by fluorometric assay
Measurement: IC50 = 23.21 nM (pChEMBL 7.630000114440918)
Descriptors: MW 447.94, ALogP 5.44, HBA 3, HBD 0, PSA 28.48, QED 0.42
Compound (SMILES): O=C(O)COc1ccc(COc2cccc(-c3ccc4cc(OCC5CC5)ccc4c3)c2)cc1F
InChIKey: TZMVENYAPKTICH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta measured by dual luciferase reporter gene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 472.51, ALogP 6.48, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C(O)CN(CC1c2ccccc2C=Cc2ccccc21)C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: XJBCYCWPLLYLPI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 assessed as inhibition constant using AcProLeuGly-S-LeuLeuGlyOEt as substrate by spectrophotometer analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.52, ALogP 3.93, HBA 4, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1
InChIKey: SQRADDNAMDMIQJ-SPKXGAQJSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 762.96, ALogP 4.36, HBA 7, HBD 6, PSA 191.41, QED 0.1
Compound (SMILES): CCCCn1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
InChIKey: OYARCJMQMAFMTG-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.45, ALogP 2.66, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C2CCCCC2)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: XFIYLICWPGYQHY-DWACAAAGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 486.66, ALogP 6.17, HBA 5, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31
InChIKey: KKFFOOWORPUAJB-NVXWUHKLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin) by HTRF assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 536.56, ALogP 4.9, HBA 7, HBD 1, PSA 94.38, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AWQCURLISPCDJS-LIGGVUPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 2997.55
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)Nc5ccccc5N)cc4)ccc3OCC)nc12
InChIKey: IUKGCTNFPZAWGC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 536.64, ALogP 5.1, HBA 7, HBD 3, PSA 127.92, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2nccc3c2[nH]c2ccccc23)c1
InChIKey: SJYCFNXVHJGQDO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 15330 nM (pChEMBL 4.809999942779541)
Descriptors: MW 269.31, ALogP 4.25, HBA 2, HBD 1, PSA 52.47, QED 0.56
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: VLUDNLDRTOYHAK-SWGHGFEUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 944.15, ALogP 6.98, HBA 15, HBD 3, PSA 206.11, QED 0.06
Compound (SMILES): O=C(N[C@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: GTJTVOBMGAUNFW-AQVMEVBTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CHO-K1 cell membrane measured after 1 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 760.89, ALogP 5.98, HBA 10, HBD 5, PSA 162.45, QED 0.06
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCOCCOCCOc2cc3c4c(cccc4c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: YZNSNVPSBDWZBQ-LNWDVATRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease in Huh7.5 SGR cells using [Ac-DE-D(Edans)-EE-Abu-[COO]AS-K(Dabcyl)-NH2] as substrate preincubated for 15 mins followed by substrate addition and incubated for 1 hr by FRET assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1161.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: LMXOHSDXUQEUSF-GCRRMORUSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): COc1ccc(CN2CCC[C@@H](OCc3ccc(F)c(C)c3)C2)cc1F
InChIKey: DICPGMOKBHQFRK-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.43, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)o1
InChIKey: FZCPNRVICXFZJR-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of recombinant human SRPK1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 354.33, ALogP 3.7, HBA 4, HBD 1, PSA 54.71, QED 0.91
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C
InChIKey: RCXKACUHTAVIBD-ZQAUEJBPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 565.64, ALogP 4.9, HBA 11, HBD 2, PSA 131.69, QED 0.24
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: CJAJOVQFKNMCSF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 7644 nM (pChEMBL 5.119999885559082)
Descriptors: MW 385.23, ALogP 3.55, HBA 5, HBD 3, PSA 79.82, QED 0.54
Compound (SMILES): Clc1ccc(-c2ccc(CNCC3(N4CCCC4)COC3)o2)cc1Cl
InChIKey: XRKQASTYHNMZLH-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.3, ALogP 4.21, HBA 4, HBD 1, PSA 37.64, QED 0.81
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCCO)c(=O)c3ccccc32)cc1Cl
InChIKey: JJXRRZPANCDKRI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from human recombinant S1PR1 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.9, ALogP 0.58, HBA 9, HBD 3, PSA 140.89, QED 0.4
Compound (SMILES): CC1(C)COc2cc3ccccc3cc2C1=O
InChIKey: MYVAINWFAHSMAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 226.28, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)cc2OC)CC1
InChIKey: PQIKUMYNSRASMV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.57, ALogP 4.3, HBA 8, HBD 3, PSA 94.23, QED 0.38
Compound (SMILES): Cc1ccc(O)c(C)c1-n1cc(C(N)=O)c2nc3ccccc3nc21
InChIKey: JTIHQVXMSNGWMZ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 332.36, ALogP 3, HBA 5, HBD 2, PSA 94.03, QED 0.59
Compound (SMILES): COc1ccc(Oc2ccc(CN(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChIKey: SWCIFVXOLXOGHA-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.47, ALogP 3.02, HBA 9, HBD 2, PSA 125.3, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(N(C(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: NGIZSGFRPAZOGE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from recombinant human mineralocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.43, ALogP 4.18, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1CCN(C(C)=O)CC1
InChIKey: SMPSBADLXSTGIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 680.59, ALogP 5.88, HBA 9, HBD 1, PSA 115.23, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC(C)C)cc3c1[C@H](C2)N(C)CC3
InChIKey: DCFHNBUIJJAWDA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 383.49, ALogP 4.25, HBA 5, HBD 0, PSA 40.16, QED 0.77
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)B(O)O)C(C)C)C1CCCC1
InChIKey: VFMMJZMQRGSBSO-UVBJJODRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s proteasome beta5 subunit mediated chymotrypsin-like activity using LLVY-R110 as substrate measured every three mins for 1 hr by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.3
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(OC)c(F)c4)cc23)C1
InChIKey: AVDBDGNRUOUSRC-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 400.48, ALogP 3.93, HBA 6, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1.Cl
InChIKey: DCTVJMPYKWHEFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) incubated for 60 mins by microplate assay kit method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.47, ALogP 4.76, HBA 5, HBD 3, PSA 112.76, QED 0.35
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4ccccc4)C3)cc2)C1
InChIKey: KQUXAUWZVIRDKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.39, ALogP 3.07, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)/C=C/c1ccc(C(=O)NO)cc1)(C3)C2
InChIKey: HCZMRRZYIBUPSV-VMPITWQZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.48, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: JHAWXEVOLNLZAS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 425.45, ALogP 3.55, HBA 8, HBD 3, PSA 137.88, QED 0.37
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
InChIKey: MLLAVJGUUBZDGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.55, ALogP 4.06, HBA 4, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-n2cccn2)ncn1)C(=O)O
InChIKey: MKSZPWOPXXEADG-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human alphavbeta6 integrin incubated for 2 hrs by microplate reader assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 508.63, ALogP 2.64, HBA 10, HBD 3, PSA 130.32, QED 0.26
Compound (SMILES): COc1cnc(-c2ccc(F)c([C@]3(CF)CC[C@](C)(C#N)C(N)=N3)c2)cn1
InChIKey: VQSSAERXLSTURK-RTBURBONSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 3.14, HBA 6, HBD 1, PSA 97.18, QED 0.89
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(Cl)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: XBHGYVQRDLZESO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 467.97, ALogP 5.5, HBA 3, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CNC(=O)CCl)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1
InChIKey: PHNRQYQJWZHUTJ-QKDODKLFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 37.53 nM (pChEMBL 7.429999828338623)
Descriptors: MW 657.21, ALogP 1.38, HBA 6, HBD 6, PSA 174.6, QED 0.15
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3cc(Cl)ccc23)n[nH]1
InChIKey: REWSLBJUSMBYHR-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal human TRKB (456 to 822 residues) expressed in baculovirus expression system using TK as substrate measured after 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.82, ALogP 4.95, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): OCC12CC3CC(C1)C(c1ccc(O)cc1)C(C3)C2
InChIKey: YUNAPAJVDXMJSL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of coactivator binding to human ERbeta ligand binding domain by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 258.36, ALogP 3.29, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: ONWCUJRODWUZTD-AOOOYVTPSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.81, ALogP 3.42, HBA 8, HBD 2, PSA 92.92, QED 0.68
Compound (SMILES): C=CCN1C(=O)/C(=N/NC(=O)Nc2ccc(S(C)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: NXNAZHGNCQVAQQ-OQKWZONESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.89, ALogP 2.8, HBA 5, HBD 2, PSA 107.94, QED 0.56
Compound (SMILES): COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: NFLFWUUBVZOPPW-MFKUBSTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 490.55, ALogP 3.46, HBA 10, HBD 4, PSA 156.51, QED 0.2
Compound (SMILES): Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC4)nc12
InChIKey: GIMNEHHOQCWBNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 655.78, ALogP 5.71, HBA 9, HBD 2, PSA 101.1, QED 0.21
Compound (SMILES): O=C(/C=C/C1CCN(Cc2csc3ccccc23)CC1)NO
InChIKey: HOEYREWWKWALTQ-AATRIKPKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL (Z-(Ac)Lys-AMC as substrate incubated for 20 mins and measured by homogenous fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.43, ALogP 3.17, HBA 4, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2ccc(S(N)(=O)=O)c(C)c2C)cc1
InChIKey: YDIMOBIUHONWRZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 418.52, ALogP 4.38, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): Cc1c(N2C(=O)C3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIKey: KEJORAMIZFOODM-RWANSRKNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 305.72, ALogP 1.42, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): C=CCN1C(=O)/C(=N\NC(=O)CNc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: YUFVBQUWGAZJJX-NKFKGCMQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 413.46, ALogP 0.8, HBA 6, HBD 3, PSA 133.96, QED 0.46
Compound (SMILES): COc1cc(CCNCc2ccccc2O)c(OC)cc1C#N
InChIKey: VWEDZTZAXHMZIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) stably expressed in HEK293 cells measured after 1 hr by fluorescence based Ca2+/Fluo-4 assay
Measurement: EC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 312.37, ALogP 2.61, HBA 5, HBD 2, PSA 74.51, QED 0.77
Compound (SMILES): OCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2)nn1
InChIKey: MTSIIXPDVHCKBB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 277.63, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2cccc(Cl)c2)c1
InChIKey: QPRJQHAZDRLXSL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.97, ALogP 8.43, HBA 6, HBD 2, PSA 62.73, QED 0.23
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(CN4CCC(CO)CC4)cc3)ncc2Cl)CC1
InChIKey: MVBUUKRNSQJBDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 179.52 nM (pChEMBL 6.75)
Descriptors: MW 486.02, ALogP 3.63, HBA 7, HBD 2, PSA 90.82, QED 0.55