lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccncc2)ncc1Cl
InChIKey: SNCUFQOXMSHUEF-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1ccc(CN(C)C)cc1
InChIKey: PSSDACFEIONATG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 511.41, ALogP 6.29, HBA 7, HBD 2, PSA 87.58, QED 0.28
Compound (SMILES): C=C1CC(CBr)(c2ccc(F)cc2)OC1=O
InChIKey: NFMNEASECHTBTP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 285.11, ALogP 2.92, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc(C)c2)nn1
InChIKey: HUORZFJKAJHQHU-VQHVLOKHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 365.39, ALogP 3.26, HBA 6, HBD 1, PSA 86.47, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: RBRBPLPBRARTHI-CIQHLGDTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu-calpain in porcine erythrocyte using Suc-Leu-Tyr-AMC as substrate by microtiter plate assay based Dixon plot analysis
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 456.57, ALogP 3.98, HBA 6, HBD 1, PSA 108.27, QED 0.45
Compound (SMILES): c1cn2cc(-c3ccc4c(n3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: MRFQCDAPJIZXOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 484.56, ALogP 2.86, HBA 10, HBD 2, PSA 92.08, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: YABJESFPYFZCGL-HXUWFJFHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.62, ALogP 3.59, HBA 8, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): CC(C)(C#N)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1
InChIKey: MMOJZTWBARSKGZ-AWEZNQCLSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 379.47, ALogP 2.05, HBA 7, HBD 3, PSA 133.95, QED 0.72
Compound (SMILES): CC(=O)c1ccc(NC(=O)CS)cc1
InChIKey: WBJOQROPHCHERE-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 209.27, ALogP 1.76, HBA 3, HBD 2, PSA 46.17, QED 0.59
Compound (SMILES): COc1cc2c(cc1O)C(c1c(Cl)cccc1Cl)CNCC2
InChIKey: ITPDHEQZMNITSW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 338.23, ALogP 3.99, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): C[C@H]1CN(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C2CC2)S(=O)(=O)c2ccc(N)cc2)CCO1
InChIKey: NEYLRNWTAARFCK-PNTFMKQHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 516.66, ALogP 1.23, HBA 7, HBD 3, PSA 125.2, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccc(O)cc3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: YPJAOIIVVVAWEN-UAPYVXQJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.57, ALogP 4.71, HBA 7, HBD 2, PSA 87.58, QED 0.51
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCN(CCO)CC3)c2n1.Cl
InChIKey: ZGOALCVOHPKQSO-YDALLXLXSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 378.48, ALogP 0.97, HBA 8, HBD 3, PSA 122.29, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: DTBVNEIJFWUJIE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 4073 nM (pChEMBL 5.389999866485596)
Descriptors: MW 372.85, ALogP 3.84, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CC(C)C1CC(=O)c2nnn(-c3cc(F)c(-c4ccccc4F)c(F)c3)c2C1
InChIKey: CKUYTADQKNEGIH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.39, ALogP 4.75, HBA 4, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2ccccc12
InChIKey: FVEGNKNYSYEEQV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 491.59, ALogP 2.01, HBA 8, HBD 1, PSA 96.77, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)cn1
InChIKey: OVCBYEXPONMHTH-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 526.54, ALogP 5.58, HBA 6, HBD 1, PSA 94.07, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)N[C@@H]3CCCN(C)C3)cc2c1
InChIKey: QPXGPLCMDWOSJQ-KJWPAHLWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 523.66, ALogP 2.11, HBA 5, HBD 3, PSA 114.61, QED 0.46
Compound (SMILES): COc1cccc(-c2cn3cccc(-c4ccc(F)cc4)c3n2)c1
InChIKey: HYBTYSGFQKHCGX-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 318.35, ALogP 4.82, HBA 3, HBD 0, PSA 26.53, QED 0.54
Compound (SMILES): Nc1nccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)ccc12
InChIKey: CJPQDOALKKFQAR-SXOMAYOGSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.71, ALogP 4.69, HBA 5, HBD 3, PSA 100.35, QED 0.48
Compound (SMILES): Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCCCCC(=O)O
InChIKey: PZVNGYWXLMIOJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 444.53, ALogP 6.19, HBA 5, HBD 1, PSA 77.49, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIKey: BGYLBQZMUMVIGQ-MZJWZYIUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 448.51, ALogP 7.06, HBA 6, HBD 1, PSA 80.42, QED 0.13
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: QTIXYWRLCYOCRY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): COc1cccc(-c2ccc(COC3CN(C#N)C3)c(C(F)(F)F)c2)c1
InChIKey: DGRUGCJTCBRXGN-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 362.35, ALogP 4.06, HBA 4, HBD 0, PSA 45.49, QED 0.75
Compound (SMILES): Cl.c1ccc2ncc(OC[C@@H]3C[C@H]4C[C@H]4N3)cc2c1
InChIKey: NURODVMALKWGTF-KBAXVOBLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 240.31, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CCCC[C@H]3C)c12
InChIKey: ISZNDMVFJQJILW-SCZZXKLOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 245.33, ALogP 2.85, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): O=C(O)C1CCN(c2ccc(Cl)c(Cl)c2Cl)C1
InChIKey: UFCZEZOTUAPUHD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 294.56, ALogP 3.56, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccccc4F)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: RSEAYWTVWYTTML-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 473.43, ALogP 3.94, HBA 6, HBD 2, PSA 106.92, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C
InChIKey: LPGGYDYQUYLLOU-LGDXJAAOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 611.74, ALogP 3.33, HBA 8, HBD 4, PSA 144.45, QED 0.29
Compound (SMILES): CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NTZJQYISEKJEPR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.36, ALogP 4.06, HBA 4, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1-c1cc(F)c(F)c(F)c1)OCC1CCNCC1
InChIKey: BSNRCPZANSBCBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.37, ALogP 4.32, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccccc3Br)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: UFLNKLMDIVOQAA-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 51970 nM (pChEMBL 4.28000020980835)
Descriptors: MW 522.51, ALogP 6.76, HBA 4, HBD 1, PSA 29.43, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(COC3CN(C#N)C3)cc2)cc1
InChIKey: ZFVIUFGPJQNLIT-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 278.36, ALogP 3.34, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3n2)cn1
InChIKey: HGYKTRJMLUZZLV-AREMUKBSSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.54, ALogP 4.59, HBA 6, HBD 2, PSA 99.39, QED 0.33
Compound (SMILES): COc1ccc(-c2cnc3c(N4CC[C@@H](NC(C)=O)C4)ccnn23)cc1OC
InChIKey: QFRKTPVAMVWTLP-OAHLLOKOSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.44, ALogP 2.13, HBA 7, HBD 1, PSA 80.99, QED 0.73
Compound (SMILES): C=CC(=O)N1CC[C@H](Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: RCXJYPLURGYACL-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using fluoresceinated peptide as substrate after 60 mins fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 326.4, ALogP 2.08, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cn1
InChIKey: JGAOOKWOOVITSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.56, ALogP 2.28, HBA 10, HBD 1, PSA 132.62, QED 0.41
Compound (SMILES): C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PTCCRMSKYDVGKL-VVMVZBAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 78.22 nM (pChEMBL 7.110000133514404)
Descriptors: MW 543.6, ALogP 2.07, HBA 8, HBD 4, PSA 170.31, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(CS)C(=O)O)C(C)C)C1CCCCC1
InChIKey: AXCREUIWTQWRAS-ATISKICESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 834.95, ALogP -0.18, HBA 11, HBD 9, PSA 286.94, QED 0.06
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(F)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
InChIKey: UBXVYOMUILYPLB-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 495.36, ALogP 5.85, HBA 5, HBD 0, PSA 60.25, QED 0.33
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@H]1C[C@H](N)C1
InChIKey: RWJHYKMAOUYNOE-SHTZXODSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 455.97, ALogP 4.44, HBA 6, HBD 1, PSA 85.52, QED 0.57
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)N[C@H]4C(O)O[C@H](CO)[C@@H](O)[C@@H]4O)cc3)c2n1
InChIKey: OOAZSJXRAFBSOK-GIQHGULNSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 520.5, ALogP -2.28, HBA 14, HBD 7, PSA 227.56, QED 0.15
Compound (SMILES): Brc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1.Cl
InChIKey: WRECROJVJZDMMW-ANYFZDTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 269.14, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3CCN(c4cccc(F)c4)C(C)(C)C3)n2)cn1
InChIKey: LHBOCJIOQYAOLR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.45, ALogP 2.99, HBA 7, HBD 0, PSA 73.87, QED 0.68
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)CC1
InChIKey: SBHQTAXEQDOAAM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 20940 nM (pChEMBL 4.679999828338623)
Descriptors: MW 432.48, ALogP 4.39, HBA 6, HBD 1, PSA 87.95, QED 0.46
Compound (SMILES): COc1ncc(-c2ccc3ncn(CC(F)(F)C(N)=O)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: BSNREZDVRBCJME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 567.93, ALogP 3.18, HBA 8, HBD 2, PSA 146.27, QED 0.33
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(C2CC2)n[nH]1
InChIKey: JJDCKCHTXMUVKM-MDKPJZGXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 486.6, ALogP 0.57, HBA 6, HBD 4, PSA 136.29, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3cccc4ccccc34)cc2-c2ccc(OCCCCc3ccccc3)cc2)n[nH]1
InChIKey: MPDFMJLPURMKBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 569.71, ALogP 8.33, HBA 5, HBD 1, PSA 69.14, QED 0.12
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(C[C@H]3CS[C@]4(CCc5ccccc54)S3)CC2)cc1
InChIKey: BVVOROYVDXNGFU-ROOQTRKKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 395.64, ALogP 5.59, HBA 3, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): O=C(c1cc(Br)c(O)c(Br)c1)N1CCOc2ccncc21
InChIKey: ZMVGQIIOXCGAFV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 414.05, ALogP 3.35, HBA 4, HBD 1, PSA 62.66, QED 0.78
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc(NS(C)(=O)=O)ccc1CC3N(C)CC2
InChIKey: VVJISIDSYVEBMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.49, ALogP 2.83, HBA 5, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): Cc1ccc2c(c1)cc(COCc1ccccc1Nc1cccc(C)c1C)n2S(C)(=O)=O
InChIKey: VPKGQCUZXQPJNO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B expressed in baculovirus infected Sf9 cells using [3H] cAMP as substrate after 30 min by scintillation proximity assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 448.59, ALogP 5.83, HBA 5, HBD 1, PSA 60.33, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4cccnc4)cc3)CCCC2)cc1
InChIKey: AQKXVFBLKJTKOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.47, ALogP 4.32, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: XPXOBWWMCFKOKQ-ZENAZSQFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-dodecapeptide binding to human integrin alpha2b beta3 receptor stably expressed in CHO Lec.3.2.8.1 cells by fluorescence anisotropy
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.51, ALogP -0.14, HBA 6, HBD 7, PSA 211.77, QED 0.15
Compound (SMILES): Cc1nn(CCO)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12
InChIKey: CVZWGXZUPSDNCX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.76, ALogP 2.32, HBA 6, HBD 2, PSA 88.24, QED 0.72
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1ccc(F)cn1
InChIKey: HIXCMHOBVDTAIE-CTYIDZIISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 498.44, ALogP 4.28, HBA 7, HBD 1, PSA 94.82, QED 0.38
Compound (SMILES): c1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1
InChIKey: NUTLDYDKKRBTHZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.34, ALogP 3.45, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: YZNIHXUBUWEUCM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.55, ALogP 4.14, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1
InChIKey: VXFZTYCXOSXQLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.51, ALogP 5.11, HBA 5, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): O=C(COc1ccc(-c2cn(Cc3cccc4ccccc34)cc2-c2cc(C(=O)O)[nH]n2)cc1)Nc1ccccc1
InChIKey: MJDOSXHMCNUSHR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 542.6, ALogP 6.46, HBA 5, HBD 3, PSA 109.24, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cc1
InChIKey: WGYBJNMDSXBOCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.39, ALogP 5.02, HBA 3, HBD 3, PSA 86.88, QED 0.42
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: GNKOEDGFOSONTA-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.64, ALogP 1.36, HBA 6, HBD 3, PSA 127.5, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CCCC[C@H]1c1cc3nc(N4CC[C@H](N)C4)cc(n3n1)N(C)CCCCO2
InChIKey: RNKULGCYSCGYOZ-REWPJTCUSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Human respiratory syncytial virus A2 Fusion protein expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.65, ALogP 3.55, HBA 8, HBD 1, PSA 92.23, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN(C)C)cc1)c1ccccc1
InChIKey: JKLIAVHZXLNJPF-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 147.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 506.61, ALogP 5.57, HBA 6, HBD 2, PSA 75.6, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCC(=O)O
InChIKey: BITHHVVYSMSWAG-KTKRTIGZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by photometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.52, ALogP 6.89, HBA 1, HBD 1, PSA 37.3, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)C(=O)O)cc1
InChIKey: HTAPIMRLIHBYTM-PMACEKPBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-LDEETGEFL-NH2 binding to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia Coli BL21(DE3)pLysS cells centrifuged for 2 mins followed by 30 mins incubation under shaking condition by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 620.7, ALogP 3.03, HBA 8, HBD 2, PSA 167.82, QED 0.27
Compound (SMILES): Cc1c(COc2ccc3cc(CN4C[C@@H](O)C[C@H]4C(=O)O)ccc3c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LNASVNSBGLCJES-WNJJXGMVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.6, ALogP 5.19, HBA 6, HBD 2, PSA 88.46, QED 0.34
Compound (SMILES): O=C(O)CCCCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1
InChIKey: DJNNANGRROWQRL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.46, ALogP 3.75, HBA 4, HBD 1, PSA 75.43, QED 0.6
Compound (SMILES): CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C
InChIKey: JKCSODVERGVDLT-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Mus musculus
UniProt: O88508
Assay: Inhibition of murine DNMT3A catalytic domain-mediated DNA methylation using 5'-6FAM-tagged 30-mer duplex DNA (17 AT bp) as substrate preincubated for 30 mins followed by enzyme addition
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.44, ALogP 4.2, HBA 4, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCCCCC(O)CCc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIKey: ALCYGSHSWNBKSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 440.37, ALogP 4.97, HBA 4, HBD 2, PSA 79.53, QED 0.48
Compound (SMILES): CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CF)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIKey: VPHPKUGYFLPAGE-AZJXSEBJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.16, ALogP 4.78, HBA 8, HBD 0, PSA 88.83, QED 0.33
Compound (SMILES): CC1(C)OB(c2ccc(COc3ccc(CNC(=O)[C@@H]4CCC(=O)N4Cc4ccccc4)cc3)cc2)OC1(C)C
InChIKey: FOSFJBPUGKWVQW-NDEPHWFRSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 540.47
Compound (SMILES): Oc1ccc(Cl)cc1C(c1c[nH]c2cc(Br)ccc12)c1c[nH]c2ccc(Br)cc12
InChIKey: PTLLEQKCOKCHTF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 530.65, ALogP 7.71, HBA 1, HBD 3, PSA 51.81, QED 0.22
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1NC(=O)C1CC1
InChIKey: FMCHDKRTPJPQCC-OKILXGFUSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.55, ALogP 4.33, HBA 7, HBD 1, PSA 76.58, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N/C(=N\C#N)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: WNDFUWZMMIUFBZ-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 THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.5, ALogP 3.2, HBA 4, HBD 2, PSA 94.35, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(B(O)O)cc3)ncc2C(F)(F)F)c1
InChIKey: LMWZRTIJZLQQJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 443.19
Compound (SMILES): O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CCN1
InChIKey: BXYVGGORYOZUTN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.9, ALogP 2.27, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): OC1(C#Cc2ccc(N3CCOCC3)c(Nc3ncnc4[nH]ccc34)c2)CCCC1
InChIKey: RKRFGNXBVRIKOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 403.49, ALogP 3.19, HBA 6, HBD 3, PSA 86.3, QED 0.58
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: NDCHJRYZZHZGFB-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.66, ALogP 3.59, HBA 8, HBD 1, PSA 111.99, QED 0.32
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)Nc1ccc2[nH]ncc2c1)c1ccc(OCc2ccccc2)cc1
InChIKey: HOGOYGDPWYKOBC-MHZLTWQESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 470.57, ALogP 5.52, HBA 4, HBD 3, PSA 96.11, QED 0.25
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2C)cc(OC)c1OC
InChIKey: GCSXWQQSFNSSSR-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.59, ALogP 3.77, HBA 6, HBD 2, PSA 89.13, QED 0.6
Compound (SMILES): Cl.O=C(NCCc1c[nH]cn1)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(F)cc3)cc2)cc1
InChIKey: WUDFWTVKHJUQRC-JMAPEOGHSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 569.64, ALogP 3.91, HBA 5, HBD 3, PSA 116.42, QED 0.24
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(C)cc21
InChIKey: VKGNECHCJCUDGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.51, ALogP 2.94, HBA 6, HBD 2, PSA 89.15, QED 0.81
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)ccc1N1CCN(C)CC1
InChIKey: PQYJKOZIGSXQBB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)c(F)c2)c1=O
InChIKey: QMZYKRSGHWAYAR-XTJXQDSVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 724.62, ALogP 5.11, HBA 13, HBD 0, PSA 117.59, QED 0.18
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1)c1ccccc1
InChIKey: NQRGELAKIXGDPL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 392.26, ALogP 5.24, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)cc(O)c(O)c1O
InChIKey: BACDZNLMIXNCOG-JTCWOHKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 344.5, ALogP 6.07, HBA 3, HBD 3, PSA 60.69, QED 0.4
Compound (SMILES): O=C(c1ccc(N2N=C(c3ccc(F)cc3)CC2c2cccc3ccccc23)cc1)N1CCOCC1
InChIKey: QTOUVRBRNSQRKV-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 479.56, ALogP 5.81, HBA 4, HBD 0, PSA 45.14, QED 0.37
Compound (SMILES): Cl.Clc1ccc(OC[C@]23C[C@H]2CCN3)cn1
InChIKey: CICPOZNJZFMWRH-JHQAJZDGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 340.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 224.69, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2nc(-c3ccc4nc(CNC(=O)CN5CCN(CC(=O)NCc6nc7ccc(-c8nc9ccc(C(=O)NCCCN(C)C)cc9[nH]8)cc7[nH]6)CC5)[nH]c4c3)[nH]c2c1
InChIKey: QGSWQYNCNDLACO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli Rosetta assessed as reduction in 3' end processing activity using [32P]-labelled U5B/U5A DNA as substrate measured after 2 hrs by polyacrylamide gel electrophoresis method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 949.14, ALogP 3.44, HBA 12, HBD 8, PSA 244.08, QED 0.05
Compound (SMILES): NC(Cc1ccccc1)C(=O)N1CCN(c2ccc3nccn3n2)CC1
InChIKey: GTNOFBUMWPFUNE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 350.43, ALogP 0.95, HBA 6, HBD 1, PSA 79.76, QED 0.76
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BKIVSJZNZNFDNY-JTHBVZDNSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 479.43, ALogP 5.81, HBA 2, HBD 1, PSA 56.41, QED 0.29
Compound (SMILES): Cc1ccc(CCC(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: FQMIZBVHHLXLIS-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.38, ALogP 2.86, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): COC(=O)CCNC(=O)[C@H]1CC=C(CCC=C(C)C)C[C@@H]1c1ccccc1
InChIKey: UMOKNTQMINGARC-LEWJYISDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 369.51, ALogP 4.53, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): COc1ccc(CCNCCC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)[C@H](O)C[C@]23C)cc1OC
InChIKey: UMEJHYQSYSJECC-WLDXMYKRSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 581.88, ALogP 7.19, HBA 5, HBD 3, PSA 70.95, QED 0.2
Compound (SMILES): CN[C@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2[C@H]1F
InChIKey: IFKCUJGGILAAIM-PEAMCHOPSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 302.16
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(-c4cccnc4)nc3c2)nn1)C(F)(F)F
InChIKey: JMMQUPJZWAOYNO-AREMUKBSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.49, ALogP 5.9, HBA 6, HBD 1, PSA 76.72, QED 0.29
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC)cc1F
InChIKey: YJAJIUQWHLPNJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.49, ALogP 4.33, HBA 7, HBD 3, PSA 101.3, QED 0.37