lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C)CC1
InChIKey: JREKRBYIVGEOTH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in sf21 insect cells preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 499.56, ALogP 4.06, HBA 8, HBD 1, PSA 71.98, QED 0.47
Compound (SMILES): CCc1cccc2cc(/C=C\c3cccc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc12
InChIKey: DQWBPARJWRCCGY-KHPPLWFESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.65, ALogP 6.99, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1CNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MKSMWLWYNATSCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 365.41, ALogP 1.58, HBA 6, HBD 2, PSA 124.56, QED 0.42
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-n2ccc3ccccc32)c2cc[nH]c2n1
InChIKey: JJPIJLAFOWEBHZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 143.68 nM (pChEMBL 6.840000152587891)
Descriptors: MW 536.68, ALogP 4.87, HBA 8, HBD 2, PSA 77.48, QED 0.32
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1C1CC1
InChIKey: DOPJMIXXCMACLR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 377.49, ALogP 3.7, HBA 4, HBD 2, PSA 68.02, QED 0.68
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCn1cc(COc2ccccc2F)nn1
InChIKey: IHNJPHIYXJCMFI-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 393.42, ALogP 1.28, HBA 7, HBD 3, PSA 118.37, QED 0.32
Compound (SMILES): O=C1N(C2CCCCC2)CCC12CCCN2CC1CC1
InChIKey: UEIZGOKDUONESA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 276.42, ALogP 2.8, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN(C)C)c(O)c3)ccc21
InChIKey: IQPAASSVZQNYRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE by Ellman's method
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 369.46, ALogP 4.43, HBA 5, HBD 1, PSA 59, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)CCC1
InChIKey: GXMFNZRLSVZUJB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.43, ALogP 5.46, HBA 3, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: AHWKOINZQAITAY-ZEQRLZLVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 654.13, ALogP 2.97, HBA 5, HBD 5, PSA 145.5, QED 0.19
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccccc3O)ccc21
InChIKey: ZQDCTTYBLWOZJJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 312.37, ALogP 4.37, HBA 4, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): CC(C)[C@@H]1CNC(=O)c2cc(N3CCOC[C@H]3C)nn21
InChIKey: CYPSSQPWVAKPSS-PWSUYJOCSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 278.36, ALogP 1.05, HBA 5, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): CNC(=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: QTFZXOHMUAZHNR-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 595.08, ALogP 2.34, HBA 11, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIKey: HDJBGURZVALLMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Irreversible inhibition of CDK13 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): O=C1NC(Nc2ccc(N3CCCCC3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: LZEXMGAAHJOEIB-PDGQHHTCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.44, ALogP 3.34, HBA 6, HBD 2, PSA 75.19, QED 0.79
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OYRINBDRQOUWOD-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 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 and measured for 10 mins by FRET assay
Measurement: IC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 580.63, ALogP 4.17, HBA 6, HBD 4, PSA 127.17, QED 0.27
Compound (SMILES): COC(=O)NCC(=O)OCCCCCCCCCCCCNC(=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: ROVDBNLZIILDNO-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1092.35
Compound (SMILES): CC1(C)[C@H](C(=O)OCC#N)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: GKFRRGMKJKEEHQ-IJEWVQPXSA-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 ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 421.43, ALogP -0.64, HBA 8, HBD 1, PSA 142.87, QED 0.47
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(Br)CCC2(C)C
InChIKey: QMRZPZKSYYANCE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.25, ALogP 5.14, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(COC(C)(C)C)cc3)c2)CC1
InChIKey: XCSYLNUUGDPMGI-YTTGMZPUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 690.91, ALogP 4.93, HBA 6, HBD 5, PSA 166.71, QED 0.14
Compound (SMILES): COc1cc(OCc2cnc(-c3ccccc3)s2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BRMOIYPXUZLQBU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.57, ALogP 5.92, HBA 10, HBD 0, PSA 83.91, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)cc(S(=O)(=O)[O-])cc21.[Na+]
InChIKey: BCLGNHXUGAFUMG-UHFFFAOYSA-M
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 304.28, ALogP 1.41, HBA 5, HBD 2, PSA 108.74, QED 0.66
Compound (SMILES): CC(C)OCCOc1ncc(Oc2ccc3c(c2)B(O)OC3)cc1C#N
InChIKey: BIUFOQRGPOVIHK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [3H]-cAMP from full-length recombinant human PDE4B2 catalytic domain by fluorescence polarisation assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 354.17
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1Cl
InChIKey: YCBRAVWUAMYMQN-HZCBDIJESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 494.04, ALogP 6.89, HBA 6, HBD 0, PSA 62.31, QED 0.28
Compound (SMILES): COC1CCC(NC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)CC(=O)N4)[C@H]3C[C@H]32)c2ccc(Cl)cc2)CC1
InChIKey: WZXPKDANYCNRFJ-HRZJXZCXSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 553.11, ALogP 3.7, HBA 7, HBD 2, PSA 99.69, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: DVRAIMWRJSFRQD-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.79, ALogP 6.93, HBA 5, HBD 3, PSA 91.93, QED 0.24
Compound (SMILES): O=C(O)c1ccc(C(=O)NCCOCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: SCEAQUNHOFOUSE-HWWYHQDPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1168.45
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2[nH]ccc2n1
InChIKey: FQEVQZINRHYCRY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.56, ALogP 4.38, HBA 8, HBD 2, PSA 95.61, QED 0.42
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccn(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1
InChIKey: LSSGEFSNRWNBAR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 433.97, ALogP 3.9, HBA 7, HBD 1, PSA 76.19, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3ccc(Br)cn3n2)cc1
InChIKey: YYDJXGOVNDHFNZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 288.15, ALogP 3.47, HBA 3, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)N(CC(O)CC)C(=S)NC1c1ccc(C)cc1
InChIKey: BIYQTUWFSRDKNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 362.5, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): C/C(=C\CC/C(C)=C/CCCC1(O)Oc2ccc(O)cc2C1=O)CO
InChIKey: OQZUHLHZZSDZKQ-KHOBFWCSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by fluorescent inhibitor screening assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 346.42, ALogP 3.49, HBA 5, HBD 3, PSA 86.99, QED 0.5
Compound (SMILES): O=C1C(P(=O)(O)O)CCN1O
InChIKey: UJMQJOPXICRHCL-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 (unknown origin)
Measurement: IC50 = 2691 nM (pChEMBL 5.570000171661377)
Descriptors: MW 181.08, ALogP -0.85, HBA 3, HBD 3, PSA 98.07, QED 0.36
Compound (SMILES): COC(=O)/C(C#N)=C/C=C/C=C/c1ccc(N(C)C)cc1
InChIKey: VUICGFIMDGFKFH-FDCSDAKWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) measured by competitive radioligand binding assay
Measurement: Kd = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 282.34, ALogP 2.94, HBA 4, HBD 0, PSA 53.33, QED 0.36
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1cccc(Cl)c1
InChIKey: IOPQFQLVDGOJHH-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1049.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c3ccccc3cc3ccccc23)[C@H]1NC(C)=O
InChIKey: OGHBLOPMWJOCKL-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.6, ALogP 4.94, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): O=C(CCCCCCOc1cccc(-c2nnc(-c3ccccc3)s2)c1)NO
InChIKey: OKEDSYBCCUZHHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 397.5, ALogP 4.71, HBA 6, HBD 2, PSA 84.34, QED 0.29
Compound (SMILES): O=C(CNC(=O)C(=O)O)OCCCCCCCCCCCCNC(=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: FXVCWWQLIFDHPI-WVUFRTKPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1106.33
Compound (SMILES): Brc1cccc2c1CCNC2c1ccccc1
InChIKey: IOHCFGUKWDQVGK-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 288.19, ALogP 3.68, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCOC(=O)CN(C)CC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: TYXPTHLYVNFHMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 486.55, ALogP 1.99, HBA 9, HBD 2, PSA 119.09, QED 0.33
Compound (SMILES): CCOCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: XERHAZVFWYDZTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 192.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 371.44, ALogP 1.73, HBA 8, HBD 2, PSA 120.61, QED 0.54
Compound (SMILES): C[C@H]1CN(c2cc(NC(=O)c3cccc(-c4cnn(C)c4)n3)c(C(F)(F)F)cn2)CCN1C1COC1
InChIKey: VTYLNQMEAHCYTE-HNNXBMFYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 501.51, ALogP 3.06, HBA 8, HBD 1, PSA 88.41, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C/c3ccccc3)cc2)nc2ccccc12
InChIKey: GVBJKUTXUUVCHY-ZHACJKMWSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA using UDP-N-acetylglucosamine as substrate incubated for 15 mins and measured by malachite green based colorimetric assay
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 351.41, ALogP 5.77, HBA 2, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)Nc5nc6ccccc6s5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: KEPHULNDUWAVFG-CJXNGAFUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 31360 nM (pChEMBL 4.5)
Descriptors: MW 598.86, ALogP 8.44, HBA 6, HBD 1, PSA 76.88, QED 0.3
Compound (SMILES): C#CCN(C)CCCOc1cccc(NC(=O)CCCCCCC(=O)NO)c1Cl
InChIKey: JSUJNAHTGOZZMM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) expressed in mouse GL26 cells using 14C 5-hydroxytryptamine as substrate pre-incubated for 20 mins followed by substrate addition measured after 20 mins by liquid scintillation spectroscopy
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 423.94, ALogP 3.46, HBA 5, HBD 3, PSA 90.9, QED 0.18
Compound (SMILES): C[C@@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: YUZAZVPNGPARBQ-KEPMVKOISA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 315.18
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)Nc1c(F)cc(Br)cc1F
InChIKey: YVYXRTMMGQYIOO-JTQLQIEISA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 345.15, ALogP 1.96, HBA 3, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): O=C(NC1CC1)c1cncc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)c1
InChIKey: MNBNPSZPKJMKII-LPHOPBHVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 519.92, ALogP 3.45, HBA 7, HBD 3, PSA 113.83, QED 0.46
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3ccccc3)cc12
InChIKey: MSRIXUCOJKCCJJ-TUSQITKMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 590.68, ALogP 3.15, HBA 7, HBD 4, PSA 155.69, QED 0.22
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccco2)n1
InChIKey: QBGUFVIGTFHVEL-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 313.32, ALogP 1.67, HBA 6, HBD 2, PSA 105.81, QED 0.76
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3Cl)cc2)[C@H]1NC(C)=O
InChIKey: USMMMHVOGZENGO-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 879.9 nM (pChEMBL 6.059999942779541)
Descriptors: MW 485.02, ALogP 4.96, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1
InChIKey: VLAUTIPAOSIACQ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 529.98, ALogP 5.68, HBA 8, HBD 3, PSA 117.85, QED 0.27
Compound (SMILES): Cc1c(Br)cn(CCCc2cn(CCCCCn3c(C)c(Br)cc(C(=O)NC4CCCCCC4)c3=O)nn2)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: XKLDAFLDOWXEFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of froskolin-stimulated cAMP accumulation incubated for 90 mins by HitHunter chemiluminescence based assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 831.69, ALogP 7.61, HBA 9, HBD 2, PSA 132.91, QED 0.13
Compound (SMILES): COc1cc2c(NCCNC(C)=O)ccnc2cc1OCCCN1CCCC1
InChIKey: RXNZKWRSWQWERQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 386.5, ALogP 2.66, HBA 6, HBD 2, PSA 75.72, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCc2ccc(C(=O)Nc3ccccc3N)cc2)o1
InChIKey: ZNEAUZIRLCKZIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 124.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.51, ALogP 4.05, HBA 8, HBD 3, PSA 137.88, QED 0.33
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cccc(C#N)c1
InChIKey: UUZAYRKUGOURAE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 578.07, ALogP 6.42, HBA 7, HBD 2, PSA 109.16, QED 0.17
Compound (SMILES): Cc1oncc1NS(=O)(=O)c1ccc(F)c2ncc(I)cc12
InChIKey: VRNAMGPYWFJMKJ-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His6-tagged TET2 (unknown origin) expressed in Escherichia coli assessed as reduction in 5-methylcytosine oxidation preincubated for 30 mins followed by Fe(II) addition for 1 hrs and Msp1 addition and measured after 4 hrs using oligonucleotide as substrate by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.2, ALogP 3.08, HBA 5, HBD 1, PSA 85.09, QED 0.64
Compound (SMILES): N#Cc1cc(NC(=O)Cc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)ccc1F
InChIKey: GBVBGGFZESTJOD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.33, ALogP 3.95, HBA 5, HBD 1, PSA 94.5, QED 0.66
Compound (SMILES): Cc1c(C(C#N)c2ccc(Cl)cc2)nc(SC(C)C)[nH]c1=O
InChIKey: CQBHZHGRWMMFRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 3366 nM (pChEMBL 5.46999979019165)
Descriptors: MW 333.84, ALogP 3.89, HBA 4, HBD 1, PSA 69.54, QED 0.68
Compound (SMILES): O=C1NS(=O)(=O)CCOCCCCCCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32
InChIKey: QBWGEQPNKKSGAL-SANMLTNESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed in Escherichia coli and TAMRA labeled Bim BH3 peptide interaction using TAMRA-GWIAQELRRIGDEF as substrate and measured after 120 mins by FP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.06, ALogP 4.07, HBA 6, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OPVSQJNPLWLKDU-KUZLDLFVSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 631.71, ALogP 5.34, HBA 8, HBD 3, PSA 143.5, QED 0.3
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2Br)n1
InChIKey: MPRHMKQUQKTGTI-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 615.79, ALogP 3.06, HBA 10, HBD 3, PSA 131.34, QED 0.29
Compound (SMILES): O=C1N(CCCCCCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: AUVNNXVPUPQALO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 610.71, ALogP 6.07, HBA 4, HBD 4, PSA 112.66, QED 0.15
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YWKACMSTPBMOET-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.5, ALogP 1.63, HBA 7, HBD 1, PSA 121.55, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C3COC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: GQPMKRNRNTWESI-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 626.52, ALogP 5.93, HBA 8, HBD 3, PSA 107.64, QED 0.2
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(OCCCCCCC(=O)NO)cc3)nc12
InChIKey: GJYAGUSEEGQLCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 396.45, ALogP 3.16, HBA 5, HBD 4, PSA 130.33, QED 0.24
Compound (SMILES): C[C@@H]1OC(CC(=O)O)=Cc2c1c(O)c1c3c(c4n(c23)[C@H]([C@@H](C)O)CC4)C=CC1=O
InChIKey: OCIPLYCMVXSIDW-BFVZDQMLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp mediated doxorubicin resistance in human SW620/AD300 cells overexpressing P-gp in presence of doxorubicin measured after 52 hrs by MTT assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 3.33, HBA 6, HBD 3, PSA 108.99, QED 0.74
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OCCN2CC(CC#N)C2)cc1
InChIKey: ZSSGAQNREJBUPZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 562.62, ALogP 7.71, HBA 6, HBD 1, PSA 74.17, QED 0.2
Compound (SMILES): COC(=O)[C@H](Cc1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: ISUMXIOIXUWTSA-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.91, ALogP 5.13, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CCCN(CCC)c1ccc(/C=C/c2cc[n+](OCC)c3ccccc23)cc1.[Cl-]
InChIKey: TXOWSNYIKVXUJA-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.54, ALogP 5.37, HBA 2, HBD 0, PSA 16.35, QED 0.47
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cc(Cl)cn3)[C@H](C)C2)cn1
InChIKey: PCGSLLVSTSRSKW-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 515.95, ALogP 3.6, HBA 9, HBD 0, PSA 89.27, QED 0.5
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIKey: GOQUVLJOFUKMGN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7 by PatchXpress assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 610.52, ALogP 5, HBA 8, HBD 2, PSA 135.64, QED 0.27
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIKey: FLUJAHQWJJQENP-VGOFRKELSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 450.51, ALogP 3.96, HBA 4, HBD 2, PSA 87.32, QED 0.62
Compound (SMILES): C[C@H](CF)n1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: MHQQCIQHLUQXTK-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.55, ALogP 3.49, HBA 9, HBD 2, PSA 92.9, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)N2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: AKLOERICBKFCLT-IJNPNXFYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2072.5
Compound (SMILES): CN(CCCn1ccnc1)C(=O)CCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: LNVFEGASNCFGKB-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.59, ALogP 3.95, HBA 6, HBD 0, PSA 77.2, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3ccccc3C(F)(F)F)CC1)C2
InChIKey: LSHKTEVUTXOOHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 3007 nM (pChEMBL 5.519999980926514)
Descriptors: MW 501.54, ALogP 4.82, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): COc1cc(C2CC(c3ccc(C(F)(F)F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: ZIIDWITYDSYYDC-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 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 535.54, ALogP 4.73, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: XKPNZYKHLRMXRP-CPSHHHPTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 536.6, ALogP 4.81, HBA 10, HBD 3, PSA 129.8, QED 0.2
Compound (SMILES): CC1(C)C(=O)N(c2ccc(N3CC(F)(CN[C@H]4C[C@H](C(=O)O)C4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: DVDOOJPUMCADJO-IRJFHVNHSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 583.49, ALogP 5.99, HBA 5, HBD 2, PSA 85.77, QED 0.37
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccc4nc(N)oc4c3)nc(N3CCN(C(C)=O)CC3)n2)CC1
InChIKey: UOZVYIMCDHXYNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 0.6, HBA 10, HBD 1, PSA 137.82, QED 0.59
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccccc2O)o1
InChIKey: YPBAMOJSSTUAOO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 307.35, ALogP 4.24, HBA 3, HBD 1, PSA 53.68, QED 0.79
Compound (SMILES): N#Cc1cn(CC2CCCCC2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIKey: VVBRDMWVKOYCPN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.43, ALogP 3.43, HBA 5, HBD 2, PSA 103.57, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)Oc2cccnc2)cc1
InChIKey: KNNUXWVDNRZVHK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa fluor 647 labeled kinase tracer binding to human CDK8/cyclin C incubated for 1 hr by FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 376.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 243.26, ALogP 2.7, HBA 4, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): CCN(CCCCCCCCn1nc(-c2cc(NC(C)=O)ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: OQQPOBVRESNKBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 533.72, ALogP 5.5, HBA 7, HBD 2, PSA 90.7, QED 0.2
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3ccc(Br)cc3)c2)c2c(=O)[nH]cnc21
InChIKey: HPTGTKXKXLKTIN-GZTJUZNOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 517.39, ALogP 4.85, HBA 6, HBD 2, PSA 116.46, QED 0.3
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1CCCCc1ccccc1
InChIKey: KUPDSQQYKDYAGG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 389.54, ALogP 4.52, HBA 3, HBD 2, PSA 60.05, QED 0.53
Compound (SMILES): NC(Cc1cnc[nH]1)c1nc2ccc(-c3ccccc3)cc2c(=O)[nH]1
InChIKey: MSQRWTZUUURCRC-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.38, ALogP 2.56, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): N[C@@H]1C[C@@H]1c1c(F)cccc1OCc1ccccc1
InChIKey: XBAFNPTXZHEJKJ-GXTWGEPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 257.31, ALogP 3.22, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC2CCCC2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: WOQZICNNOGUORN-TVWJESJWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1960.37
Compound (SMILES): COc1c(C(=O)C(C)C)c2c(c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: WNADCLXGDKXCND-UXHICEINSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 646.82, ALogP 7.71, HBA 8, HBD 0, PSA 113.04, QED 0.24
Compound (SMILES): CC(C)=CC1CC(C)(CCO)Oc2c1c(=O)n(C)c1cccnc21
InChIKey: BKKBGVJEWDSKIK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 2.91, HBA 5, HBD 1, PSA 64.35, QED 0.88
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc(C(F)F)c2c(N3CCNCC3)cccc21
InChIKey: YPYMHZVFJIDWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 425.89, ALogP 3.88, HBA 5, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1
InChIKey: SSDRNUPMYCFXGM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.03, ALogP 4.49, HBA 5, HBD 2, PSA 83.66, QED 0.65
Compound (SMILES): COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: BDYNACMDWPBSRV-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.36, ALogP 4.5, HBA 5, HBD 2, PSA 72.06, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)n2)cc1
InChIKey: KJCRKFYABCQISR-FQEVSTJZSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat small mesenteric arteries assessed as vasorelaxation preincubated with M372049 for 15 mins followed by compound treatment by Organ bath assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 448.53, ALogP 3.94, HBA 8, HBD 3, PSA 118.13, QED 0.44