lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: AYJDTKGVQYROLE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 341.45, ALogP 4.08, HBA 4, HBD 1, PSA 51.58, QED 0.82
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCO)nc2N1C(C)C
InChIKey: DZIWVWSUTJVHRK-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.62, ALogP 2.31, HBA 9, HBD 2, PSA 97.3, QED 0.59
Compound (SMILES): CNCCC(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: GPKPELMSRUJEKR-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 356.81, ALogP 3.61, HBA 5, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): Cc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIKey: DKSAUTCUJKILFS-LSDHHAIUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in primary human Pan T cells assessed as increase in IL-2 secretion pretreated for 30 mins followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by MSD assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 343.39, ALogP 3.29, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): Nc1c(-c2cccc(O)c2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: ZKBHGHWWUQGAFG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant N-terminal GST-Thrombin-tagged human WEE1 (215 to 646 end residues) incubated for 45 min in presence of ATP by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 971.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 286.72, ALogP 3.14, HBA 3, HBD 3, PSA 79.11, QED 0.64
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OS(N)(=O)=O)[C@H](OS(N)(=O)=O)[C@@](C)(COS(N)(=O)=O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: GRTZTIOAWUYGPD-GITSIBNHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant
Measurement: Ki = 297.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 801.06, ALogP 4.27, HBA 10, HBD 4, PSA 237.27, QED 0.26
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5nccs5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: ZOBZJPYEJSNZFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 569.7, ALogP 3.92, HBA 12, HBD 2, PSA 117.23, QED 0.27
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1cc2ccccc2o1
InChIKey: FHKZBRCVDAEPGR-PHFXQHTASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 274.32, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.39
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(Cc5cncs5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: KRZKUJYJKZMLOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 583.72, ALogP 3.91, HBA 12, HBD 2, PSA 117.23, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCNCC4)ccc3OCCCO)nc2N1C(C)C
InChIKey: OAGHQQSBSKGHHT-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.62, ALogP 2.36, HBA 9, HBD 3, PSA 106.09, QED 0.46
Compound (SMILES): CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: DIWAJQNYTVAWMY-NEWSRXKRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 285.43, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)C(C)(C)Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: CILOVIBRNKQCFQ-JCNLHEQBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 528.5, ALogP 5.57, HBA 6, HBD 2, PSA 95.12, QED 0.34
Compound (SMILES): NCCCCn1c(CCc2c[nH]c3ccccc23)nnc1SCc1ccccc1
InChIKey: SUTZFDKYAGLHDF-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 3609 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.57, ALogP 4.58, HBA 5, HBD 2, PSA 72.52, QED 0.3
Compound (SMILES): O=C(C1CCCC1)N1CCC(c2cnc(Nc3cccc(C(F)(F)F)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: QAGGSPYEGNMTAN-AFARHQOCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 531.62, ALogP 5.85, HBA 6, HBD 3, PSA 90.38, QED 0.43
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(Nc2ccncc2)cnn1
InChIKey: LOXYOBLMBDYRDD-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human N-terminal GST-tagged TGFbetaR2 (190 to end residues) expressed in baculovirus infected Sf9 insect cells using MPB peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.72, ALogP 4.07, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccc(Cl)nc4)cc13)CCCC2
InChIKey: VRJZVNNGDODWAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 309.8, ALogP 4.41, HBA 3, HBD 1, PSA 51.8, QED 0.68
Compound (SMILES): C=CC(=O)C1CCC[C@@H](n2nc(-c3ccc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: QTLHMAIRZCHDPS-WHCXFUJUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.48, ALogP 4.72, HBA 6, HBD 1, PSA 86.69, QED 0.5
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3ccc(N4CCOCC4)nc3)cc2n1
InChIKey: ARZUSZJSZQIPDY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 440.53, ALogP 4.88, HBA 8, HBD 1, PSA 76.06, QED 0.43
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccn[nH]3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: SZTAFZFGXHZKDK-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(NC(=O)NCCCc3cccnc3)cc2)cc1
InChIKey: APOPNBUDENKOHD-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 522.67, ALogP 4.98, HBA 5, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): C=CC(=O)NC12CC(C(=O)N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)(C1)C2
InChIKey: QKNGNCJJWMJTIK-IPPDQLOFSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2752 nM (pChEMBL 5.559999942779541)
Descriptors: MW 391.86, ALogP 1.38, HBA 6, HBD 2, PSA 96.45, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc(Br)s2)cc1
InChIKey: SKQXODVBYAWRTL-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.25, ALogP 4.97, HBA 3, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: WGNGDRNLJQKWFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 501.51, ALogP 4.12, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): N#CCC(=O)Nc1nnc(SCc2cccc3ccccc23)s1
InChIKey: QLGPCSJZTOSARW-UHFFFAOYSA-N
Target: Glutaryl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q92947
Assay: Inhibition of MBP-tag free recombinant wildtype human GCDH extracted from Escherichia coli BL21 (DE3) cells using glutaryl-CoA as substrate incubated for 5 mins in presence of FAD by CLARIOstar spectrophotometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 340.43, ALogP 3.84, HBA 6, HBD 1, PSA 78.67, QED 0.56
Compound (SMILES): C[C@H]1CCCC[C@H]1Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: ZHCRENWNQQRIFN-WDEREUQCSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Displacement of [3H]-(R)-3-hydroxy-4-((2-((1-(4-isopropylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)-N,N-dimethylpicolinamide from C-terminal GFP-His10-tagged wild-type CCR6 (28 to 342 residues)(unknown origin) expressed in HEK293T cells incubated for 2 hrs
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 372.43, ALogP 1.82, HBA 7, HBD 3, PSA 111.63, QED 0.69
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC[C@H](C)O)nc2N1C1CCCC1
InChIKey: YBVHRQLSQGTPLR-FDDCHVKYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.67, ALogP 3.37, HBA 9, HBD 2, PSA 97.3, QED 0.52
Compound (SMILES): COc1ccc(OC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: CIZNKEHTSNPJNL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 385.42, ALogP 4.05, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1ncn(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccccc1
InChIKey: RVRYWHWMONLUNF-WHIWCKBPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 496.66, ALogP 5.43, HBA 4, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(F)cc(F)c5)ncc34)cc2)CC1
InChIKey: WDYMEEKYHXWVLL-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 532.64, ALogP 5.34, HBA 7, HBD 2, PSA 69.45, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(I)c2)cc1C(F)(F)F
InChIKey: IKMVHIQTAMJCRF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 474.22, ALogP 5, HBA 2, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@]12COC[C@@H]1C2
InChIKey: XMNIVVQAZYYBTE-JKOKRWQUSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 261.33, ALogP 1.57, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: FGVLCRSCWUIEFB-QFIPXVFZSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 502.66, ALogP 4.83, HBA 8, HBD 4, PSA 110.25, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3scnc3c2)cc1C#Cc1cnc2cccnn12
InChIKey: KTAANODJFALLKS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 4.3, HBA 6, HBD 1, PSA 72.18, QED 0.44
Compound (SMILES): CNC(=O)c1ccnc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: BIIXGDTUYZFKGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 386.42, ALogP 3.42, HBA 5, HBD 3, PSA 100.94, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)Cn1cnc2ccccc21
InChIKey: QPTGUEAWBJMVCS-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 2.78, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HXFBCIUMTBVJMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 547.52, ALogP 4.74, HBA 7, HBD 3, PSA 137.57, QED 0.31
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: HQSNQQOVKICPJZ-XEZIGOATSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 763.07, ALogP 4.09, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)[S-])ccc2c1.[Na+]
InChIKey: VITOKHQQNDPYJA-FVGYRXGTSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 246.33, ALogP 3.41, HBA 2, HBD 1, PSA 26.3, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCN(C5CCCCC5)CC4)cc3OC)n2)c2ccccc21
InChIKey: XERWVXIUIQMWJW-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 565.72, ALogP 5.97, HBA 8, HBD 2, PSA 87.55, QED 0.25
Compound (SMILES): Fc1cc(NC2=NCC3(CCOC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: ZCIWUHXNBIWIDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of MAP4K1 in human PBMC assessed as inhibition of SLP76 phosphorylation at Ser376 residue incubated for 30 mins in presence of anti-CD3 antibody, anti-IgG crosslinking antibody and PGE2 by HTRF assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 508.45, ALogP 5.43, HBA 6, HBD 2, PSA 80.76, QED 0.46
Compound (SMILES): COc1ccc(C(=O)c2nc3cc(OC)c(I)c(OC)c3c(=O)[nH]2)cc1
InChIKey: PDVHCBBZFKEQQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.23, ALogP 2.78, HBA 6, HBD 1, PSA 90.51, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCN2C(=N)N([C@@H](Cc3ccc(O)cc3)CN3C(=N)NC[C@@H]3CCCNC(=N)N)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZRJCJWYEMIHBFX-KCHLEUMXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 740, ALogP 1.24, HBA 7, HBD 11, PSA 259.65, QED 0.06
Compound (SMILES): Fc1cc(NC2=NCCC3(CC3)O2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: NZRYGKHOBYPCMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of MAP4K1 in human PBMC assessed as inhibition of SLP76 phosphorylation at Ser376 residue incubated for 30 mins in presence of anti-CD3 antibody, anti-IgG crosslinking antibody and PGE2 by HTRF assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 478.42, ALogP 5.95, HBA 5, HBD 2, PSA 71.53, QED 0.46
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: HJUTVXHKOHALAW-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 499.04, ALogP 5.19, HBA 4, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): COc1cc2oc(C(=O)c3cc(OC)c(OC)c(OC)c3)c(C)c2cc1/C=C/C(=O)NO
InChIKey: ZXOXKIOFXMKZAL-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG-tagged human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using fluorogenic HDAC as substrate by fluorescence based analysis
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 441.44, ALogP 3.53, HBA 8, HBD 2, PSA 116.46, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)c1cnc(-c2ccc(S(C)(=O)=O)cc2)s1)c1cn(-c2cc(C(F)(F)F)ccn2)nn1
InChIKey: JRMLTYBLQKCPLC-GFCCVEGCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 522.53, ALogP 3.7, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): CC(OCc1cc(O)cc(OCC2CCCCO2)n1)c1ccccc1
InChIKey: VCHCHUZEACJRQU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 343.42, ALogP 4.01, HBA 5, HBD 1, PSA 60.81, QED 0.82
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCc1ccncc1
InChIKey: VOYALKSGPDMCJA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.8, ALogP 3.49, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1ccccc1C(F)(F)F
InChIKey: LDPAKKGSWIDLIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 538.53, ALogP 4.91, HBA 7, HBD 4, PSA 117.9, QED 0.28
Compound (SMILES): O=c1cccccc1OCCCCCBr
InChIKey: LXIULYXHHQTLOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.15, ALogP 2.99, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: DCTGWLFZHKESOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.41, ALogP 4.3, HBA 6, HBD 2, PSA 96.7, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)[C@H]4CCCO4)CC3)C2=O)c(F)c1
InChIKey: OWJWCGCZPHLOMP-JOCHJYFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 2475.9 nM (pChEMBL 5.610000133514404)
Descriptors: MW 496.54, ALogP 2.29, HBA 6, HBD 2, PSA 102.42, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: LCROPMLRZQFDHJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 26950 nM (pChEMBL 4.570000171661377)
Descriptors: MW 512.96, ALogP 6.32, HBA 5, HBD 0, PSA 45.4, QED 0.3
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: HSPQJQFVTHHXMB-QGMBQPNBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.73, ALogP 2.29, HBA 5, HBD 1, PSA 80.65, QED 0.41
Compound (SMILES): CC(=O)N1CCN(CCn2c(CCc3ccc(OCCCN(C)C)cc3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: BPEFQVVLWRBJGP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 572.75, ALogP 4.59, HBA 8, HBD 0, PSA 79.87, QED 0.23
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1C(=O)Nc1cnn(C2CCNCC2)c1.Cl
InChIKey: JAYICZBYMQONQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.62, ALogP 5.35, HBA 7, HBD 4, PSA 117.9, QED 0.23
Compound (SMILES): O=C(NNCCF)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: XEFVYBTYRPAIBG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.11, HBA 4, HBD 2, PSA 57.26, QED 0.49
Compound (SMILES): NC(=O)CNC(=O)CN(CCO)C(=O)CN[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: OEYZDOSFCGCRJK-HNNXBMFYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 726.31, ALogP 0.31, HBA 8, HBD 6, PSA 174.45, QED 0.15
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(F)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: WBHVGCKJMSEHGQ-DHRITJCHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 103.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 470.49, ALogP 1.88, HBA 10, HBD 1, PSA 143.17, QED 0.32
Compound (SMILES): Fc1cccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1
InChIKey: FMCSCAIMBMSNPT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.45, ALogP 4.41, HBA 6, HBD 1, PSA 63.17, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: RBABKLRROPRWDJ-GOSISDBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 516.58, ALogP 3.27, HBA 6, HBD 4, PSA 133.99, QED 0.37
Compound (SMILES): CCCc1cc(O)cc(OCC2Oc3ccccc3O2)n1
InChIKey: DTLSBRGTJSPKRM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 287.31, ALogP 2.92, HBA 5, HBD 1, PSA 60.81, QED 0.92
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cc(Cl)ccn4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: RRLVWYDNIVCNDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 480.86, ALogP 4.48, HBA 7, HBD 0, PSA 86.03, QED 0.39
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cscn4)CC3)C2)C1
InChIKey: IEKRTRQYXBFMKT-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Modulatory activity at M2 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.56, ALogP 3.48, HBA 7, HBD 0, PSA 61.8, QED 0.72
Compound (SMILES): CN1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: QBNHWYMXPFCZTH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 412.46, ALogP 2.22, HBA 5, HBD 2, PSA 76.12, QED 0.59
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1OC
InChIKey: WYGPKFCKUBHOQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 327.38, ALogP 3.39, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CC(=O)Nc1cccc2[nH]cc(CCN(C)C)c12
InChIKey: BLVHOMQHICFAOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 245.33, ALogP 2.23, HBA 2, HBD 2, PSA 48.13, QED 0.87
Compound (SMILES): Cc1cccc(/C=C/C(=O)Nc2ccc3[nH]cc(C(N)=O)c3c2)c1
InChIKey: DLTCRGOAZVGAES-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 319.36, ALogP 3.23, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): COc1cc2nc(CN3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)[nH]c2cc1Cl
InChIKey: DQSBKYYHPPSULB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.92, ALogP 3.38, HBA 7, HBD 1, PSA 92.17, QED 0.5
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: JVZAXROFJVYDEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 447.52, ALogP 3.45, HBA 6, HBD 2, PSA 119.97, QED 0.49
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: XMQZNNZJDHILHJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 369.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 563.65, ALogP 5.85, HBA 7, HBD 2, PSA 88.61, QED 0.41
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: CFWJQQWLNIWVCH-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccccc3F)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: MEUUUCBORPRZLU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CSc1ccccc1C(=O)Nc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: VUZIOXVNZLTNAE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.73, ALogP 5.69, HBA 5, HBD 2, PSA 81.75, QED 0.23
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4cc(F)ccc4s3)C[C@@H]2C)c1
InChIKey: MASQEXVRNOJNIW-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]5IBOM from OX2R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.54, ALogP 4.07, HBA 7, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4cccc(F)n4)c3)n(-c3ccncc3)c2C1
InChIKey: LMAWPVDVEFVUMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 427.44, ALogP 4.29, HBA 6, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): COC(=O)CCCCCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: WVDXVOYELJRTOH-JKIUYZKVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 597.61, ALogP 6.09, HBA 6, HBD 3, PSA 114.99, QED 0.15
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-ATILKMQGSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): COCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: CSIBGFYUBJCMJD-VABKMULXSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant das TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells assessed as inhibition constant using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 652.78, ALogP 0.74, HBA 9, HBD 7, PSA 231.48, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: LVEGDQTTYHAKBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 = 117.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 666.75, ALogP 6.98, HBA 6, HBD 3, PSA 89.6, QED 0.14
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: YMLMLBMAGHLJMT-XGAFWQRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 537.54, ALogP 5.68, HBA 5, HBD 4, PSA 125.99, QED 0.27
Compound (SMILES): COc1ccccc1-c1csc(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2)n1
InChIKey: QKUXXXNIWKBPSF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: ZHCRENWNQQRIFN-MNOVXSKESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Displacement of [3H]-(R)-3-hydroxy-4-((2-((1-(4-isopropylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)-N,N-dimethylpicolinamide from C-terminal GFP-His10-tagged wild-type CCR6 (28 to 342 residues)(unknown origin) expressed in HEK293T cells incubated for 2 hrs
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.43, ALogP 1.82, HBA 7, HBD 3, PSA 111.63, QED 0.69
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3cc(F)ccc3-n3nccn3)cc2s1
InChIKey: JSFQHRPUQZKVEN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 422.49, ALogP 3.59, HBA 7, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cccnc4F)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIKey: LSGQRNDPEBKPTO-HEVIKAOCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 652.82, ALogP 5.24, HBA 8, HBD 3, PSA 116.84, QED 0.19
Compound (SMILES): COc1cc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc(OC)c1OC
InChIKey: DCRBPNLPIGIUMI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 357.41, ALogP 3.4, HBA 7, HBD 1, PSA 82.57, QED 0.88
Compound (SMILES): COC(=O)CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: CVDWUXADDIFAMX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.67, ALogP 4.76, HBA 9, HBD 0, PSA 91.85, QED 0.19
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOCC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: AVDRAJLZJDWTIS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells assessed as dissociation constant
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 612.57, ALogP 7.07, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(COc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: AMAFQLMNCHCHOF-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 587.07, ALogP 5.39, HBA 9, HBD 1, PSA 98.94, QED 0.26
Compound (SMILES): COC(=O)CCCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: CRRWMCGEICTHML-XGAFWQRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 569.55, ALogP 5.31, HBA 6, HBD 3, PSA 114.99, QED 0.19
Compound (SMILES): Cc1cccc(Cn2nc3c(c2C(=O)NCCCCCCC(=O)NO)CCc2ccccc2-3)c1
InChIKey: WWVCEWKMXLSTHM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 460.58, ALogP 4.19, HBA 5, HBD 3, PSA 96.25, QED 0.24
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)N1Cc1ccccc1
InChIKey: QIYSLGVPPFCBNO-BWAHOGKJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 473.57, ALogP 5.39, HBA 5, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: NECXMBSRIABCQV-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.39, ALogP 4.93, HBA 4, HBD 3, PSA 96.89, QED 0.54
Compound (SMILES): O=C(O)c1sc2cc(F)ccc2c1-c1cc(F)c(F)cc1F
InChIKey: ZKWMDFCZWUNUHN-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 326.27, ALogP 4.82, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(Nc3ccc(Cl)c(Cl)c3)ncc21
InChIKey: AJQMTIQJMOHZCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.27, ALogP 5.44, HBA 4, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: VVAIDPMHFTUECS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.88, ALogP 2.71, HBA 7, HBD 1, PSA 111.14, QED 0.55
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nnc(-c2ccc(-c3ccccn3)cc2)s1
InChIKey: HPUOXZHVQKFFPO-IRLDBZIGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF-Ni assessed as enzyme activity incubated for 30 min by fluorescamine method
Measurement: IC50 = 123.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 479.61, ALogP 4.58, HBA 7, HBD 1, PSA 99.52, QED 0.26
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]2)cc1
InChIKey: HCGGLGNXCXTUQX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.49, ALogP 3.85, HBA 5, HBD 4, PSA 122.13, QED 0.32