lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)NC1=O
InChIKey: VXPOXVOQAFEFFO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.49, ALogP 4.26, HBA 8, HBD 4, PSA 143.3, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C2Oc3ccccc3S2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: JHTNNQRHUDAUOC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.06, ALogP 5.56, HBA 5, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1cccc(C(F)(F)F)c1
InChIKey: OWYZZJNJDFOHHK-DJKKODMXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.44, ALogP 5.2, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1cccc(F)c1
InChIKey: IQNUESPLCMDNRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 524.6, ALogP 4.15, HBA 9, HBD 3, PSA 121.51, QED 0.25
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCCCCCCC)OC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZGKVKLQBOOZORR-AMGPRCMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using fluorometric substrate measured after 60 mins by FRET assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 639.91, ALogP 4.62, HBA 10, HBD 4, PSA 152.51, QED 0.07
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(F)c2)NC1=O
InChIKey: MKIKJCWHZSXVED-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 544.59, ALogP 5.6, HBA 8, HBD 4, PSA 135.09, QED 0.26
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(NCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: VDSANUIFFCIKKG-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 460.46, ALogP 3.14, HBA 7, HBD 2, PSA 96.17, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2O)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: ILUIYRPNUQMWCZ-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 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 473.92, ALogP 5.21, HBA 7, HBD 4, PSA 111.78, QED 0.3
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(Br)c1
InChIKey: FWDMEDDTTOUNCW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 413.24, ALogP 3.07, HBA 7, HBD 2, PSA 111.86, QED 0.53
Compound (SMILES): O=C(NCCn1cnnc1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: TWOBHUZLPZRSLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 557.42, ALogP 3.75, HBA 8, HBD 3, PSA 147.55, QED 0.26
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(O)c3)s2)cc1OC
InChIKey: HPUTUJYQVKLZFM-CDZUIXILSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 728.65, ALogP 6.79, HBA 10, HBD 1, PSA 124.71, QED 0.1
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC3)ccn2)c1
InChIKey: BCWPNGJTRJZDKJ-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.51, ALogP 3.16, HBA 7, HBD 1, PSA 93.01, QED 0.61
Compound (SMILES): CC(C)c1nc(NCCN(C)C)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: SKRNODJWGSOHNU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 497.61, ALogP 4.02, HBA 10, HBD 2, PSA 119.9, QED 0.31
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc4ccccc4c3)nc12
InChIKey: WGLFHKCCHPUSHX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 357.46, ALogP 4.56, HBA 5, HBD 2, PSA 76.72, QED 0.49
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc4ccccc4c3)n2)c1
InChIKey: UAJMVGKWALBKMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 556.67, ALogP 5.07, HBA 9, HBD 2, PSA 110.51, QED 0.24
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(-c5ccccc5)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: JHHVJJUFEBUGJS-RHLYTPARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.57, ALogP 4.45, HBA 6, HBD 1, PSA 71.36, QED 0.41
Compound (SMILES): Nc1nc(N2CCN(CCc3ccc(C(=O)NO)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: HRGQWBYMUJHLHD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 449.48, ALogP 0.85, HBA 11, HBD 3, PSA 150.94, QED 0.29
Compound (SMILES): CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)c1nncn1C
InChIKey: PDWLTRFPUGHJDL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 436.38, ALogP 4.89, HBA 4, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): NC(=O)[C@@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C1CCCCC1
InChIKey: YYGMMRPFLGPZDN-ABVVNCBOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 757.89, ALogP 1, HBA 10, HBD 5, PSA 219.74, QED 0.24
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: PJUDASBCCYGEHY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 3.57, HBA 8, HBD 2, PSA 103.77, QED 0.47
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cncnc3)cc2=O)C(C)(C)C1
InChIKey: GZFKMOKZJQNTDZ-ICCFGIFFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 467.61, ALogP 3.3, HBA 7, HBD 1, PSA 101.21, QED 0.7
Compound (SMILES): CNc1ccc2ccc(OCc3cc(CO)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: RSQPUMSNAGYDHC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 460.93, ALogP 4.32, HBA 8, HBD 3, PSA 111.11, QED 0.35
Compound (SMILES): Cc1ccn(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CC(O)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: LROKUTZNPCSZIS-WJKQRCEYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 546.56, ALogP 1.91, HBA 12, HBD 3, PSA 149.6, QED 0.29
Compound (SMILES): CC(C)c1cc(N)c2ccc(OCc3cncc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIKey: FYKOQGKZHMQLJI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.5, ALogP 4.43, HBA 7, HBD 3, PSA 128.62, QED 0.38
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(N[C@H]3CC[C@@H](O)C3)ccn2)c1
InChIKey: AEKTYMRSPUDUDR-MOXGXCLJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.52, ALogP 3.13, HBA 7, HBD 3, PSA 104.96, QED 0.54
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: OYKBZTYSLUEHAP-FEFYGENMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 649.54, ALogP 1.5, HBA 16, HBD 5, PSA 225.12, QED 0.2
Compound (SMILES): Cc1cc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2cc1N(C)C(=O)CN1CCOCC1=O
InChIKey: PUEGWEOKQAPJCD-JBEBIEQOSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 in CD3/CD28 activated human CD4+ve Th cells preincubated for 15 mins followed by addition of immuno-cult and measured after 24 hrs by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.53, ALogP 2.21, HBA 5, HBD 2, PSA 107.21, QED 0.64
Compound (SMILES): C/C=C/C(=O)N1CCN(CCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: DKIQJCCUKVKITR-XBXARRHUSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 493.61, ALogP 2.98, HBA 9, HBD 1, PSA 111.63, QED 0.34
Compound (SMILES): C=CCOc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](Cc2cccc(OCC=C)c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)c1
InChIKey: CSMUYJVHVQEZJB-ZBLUHYOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1647.01
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TTXJJFWWNDJDNR-CZRUWHASSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Negative allosteric modulation activity at human GABAA alpha1beta3gamma2 stably expressed in HEK cells by whole cell patch clamp method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 382.63, ALogP 7.37, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(F)c3o2)N1
InChIKey: XDFORELICOOVIV-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 520.91, ALogP 4.74, HBA 8, HBD 4, PSA 141.74, QED 0.3
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cn[nH]c1
InChIKey: FQEJOSANSSCJTB-NSZXSFTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(F)(F)C(F)(F)F)cc2)c(Cl)c1
InChIKey: DZKVCQFBTQEORJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.82, ALogP 4.3, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1cnc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)s1
InChIKey: SMXKXBYVKNJOSL-AOOOYVTPSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.89, ALogP 3.2, HBA 8, HBD 2, PSA 111.61, QED 0.66
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOC(C)C3)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: YXKYKRONJZSQTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 436.56, ALogP 2.86, HBA 7, HBD 2, PSA 82.62, QED 0.76
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: LDXBWPMFKPDDPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) measured by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCCc2c[nH]cn2)n1
InChIKey: NMRIOJHLVFZPJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.42, ALogP 3.54, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): Cl.O=C(Cc1ccoc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MCWZWTGMXLYNIT-BKTSAOQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.54, ALogP 2.28, HBA 6, HBD 3, PSA 95.17, QED 0.65
Compound (SMILES): C[C@H](Cc1nncn1C)c1ccnc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: LMNPUGLGAADZNG-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.43, ALogP 3.36, HBA 6, HBD 1, PSA 85.59, QED 0.58
Compound (SMILES): CO[C@@H](c1ccc(C(C)C)cc1)c1nc2ccc(C(=O)O)cc2[nH]1
InChIKey: PVZNGPPPFPTWEL-KRWDZBQOSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to MLKL N-terminal executioner domain (2 to 154 residues)(unknown origin) assessed as dissociation constant in presence of Nonyl-maltoside by TROSY-HSQC NMR titration analysis
Measurement: Kd = 215000 nM (pChEMBL 3.6700000762939453)
Descriptors: MW 324.38, ALogP 4.12, HBA 3, HBD 2, PSA 75.21, QED 0.74
Compound (SMILES): Nc1nc(NCc2ccc(/C=C/C(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: XHZNQDGLRKTUOF-BQYQJAHWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.38, ALogP 1.49, HBA 10, HBD 4, PSA 156.49, QED 0.22
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3cn2)cc1
InChIKey: LWUBIRPHWCHAFE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 362.43, ALogP 2.81, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccnn5C)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: QYKICPAUVKJFKV-LALUYCJQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.53, ALogP 2.68, HBA 11, HBD 3, PSA 138.16, QED 0.32
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](Cc2cccc(OCC=C)c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: XKHZQVQEHHCRSK-ZBLUHYOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1647.01
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(F)cc2C(F)(F)F)n3C(C)C)cc1
InChIKey: ZOHQFUBIWCDWOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal GST tagged human RORgamma LBD using fluorescein-D22 as coactivator incubated for 60 mins by Lanthascreen TR-FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 560.61, ALogP 6.69, HBA 4, HBD 1, PSA 68.17, QED 0.24
Compound (SMILES): COC[C@@H](C)Nc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: WOXOFWURAFDFRN-GOSISDBHSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 470.53, ALogP 3.52, HBA 7, HBD 2, PSA 109.34, QED 0.42
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3(C)CCCCC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: KJRZSHWRTPLALA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 533.71, ALogP 4.71, HBA 5, HBD 1, PSA 82.85, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: QJCAWERZKXLFIJ-QNILMXGZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 485.51, ALogP 0.71, HBA 5, HBD 3, PSA 131.4, QED 0.49
Compound (SMILES): O=C(CCc1ncc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YUXKBFIJGKYGNB-DNXKRFOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: DPRPIFBTYRYBRJ-UFTMZEDQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 567.76, ALogP 8.01, HBA 8, HBD 2, PSA 125.38, QED 0.09
Compound (SMILES): CCN(CC)S(=O)(=O)/N=C(/N=C(\N)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PGKDPLJUXDUXSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 571.53, ALogP 5.15, HBA 3, HBD 1, PSA 103.72, QED 0.31
Compound (SMILES): Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](COc2ccc3ccc(N4CC(N)C4)nc3c2)O1
InChIKey: CZQDXGWPFGVYEA-QKNQBKEWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.5, ALogP 1.44, HBA 10, HBD 3, PSA 137.57, QED 0.41
Compound (SMILES): Cc1ccc(-c2nn3c(=O)c(C)nnc3s2)cc1C
InChIKey: NVAOQQXVYMPVRD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 272.33, ALogP 2.14, HBA 6, HBD 0, PSA 60.15, QED 0.68
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FFUXEPPCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 2175.7 nM (pChEMBL 5.659999847412109)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): Cc1nc(N)c2c(C#N)c(-c3cccnc3)n(C)c2n1
InChIKey: XFTIXWGVHIIMHV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 264.29, ALogP 1.79, HBA 6, HBD 1, PSA 93.41, QED 0.72
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: VHBCICTUEUBWFY-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.58, ALogP 3.79, HBA 6, HBD 1, PSA 95.75, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccc(cc2)OC/C=C/COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: IEWHIOZLJRYWMC-XKAFMRQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1618.96
Compound (SMILES): CCOP(=O)(Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)cn1)OCC
InChIKey: GCFUKFIHYBUEGC-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 607.62, ALogP 5.1, HBA 11, HBD 1, PSA 152.24, QED 0.23
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2ccccn2)CC1
InChIKey: DRPBHVZIRKUIDK-PHIMTYICSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 2.83, HBA 7, HBD 2, PSA 111.61, QED 0.68
Compound (SMILES): CNC(=O)c1c(-c2c(F)cc(O)cc2F)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: PQWDJWTUJJKKCA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.43, ALogP 3.37, HBA 6, HBD 3, PSA 95.17, QED 0.57
Compound (SMILES): O=C(O)CCC1=C(C(=O)O)Cc2cc(Cl)cc(Cl)c21
InChIKey: QBFOQCBJGRHWKT-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Inverse agonist at human GPR17 in human SNB-19 cells assessed as intracellular cAMP levels incubated for 2 hrs by cAMP Glo Dynamic assay
Measurement: EC50 = 17730 nM (pChEMBL 4.75)
Descriptors: MW 301.13, ALogP 3.25, HBA 2, HBD 2, PSA 74.6, QED 0.89
Compound (SMILES): O=C(Cc1nn(C2CCNC2)c(=O)c2ccccc12)Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: LMQOYCWQXHLRIU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.85, ALogP 3.66, HBA 6, HBD 2, PSA 85.25, QED 0.6
Compound (SMILES): Cc1cc(Nc2cc(Cl)ccc2F)nc(-n2nc(C)cc2C)n1
InChIKey: DWOQPNHOXLUTJZ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Potentiation of human KCa2.3 expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.78, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccco1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: QVXANDFAXFZIIT-STHPQGGCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 2.86, HBA 7, HBD 0, PSA 70.37, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(CCN(CCCCCC(=O)NO)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: ODEYVVOZDHAFOS-XYOKQWHBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 495.58, ALogP 4.04, HBA 6, HBD 4, PSA 124.12, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(NC(=O)N4CCCC4)c3)n2)cc1
InChIKey: HMJLKNDKEHFXHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.56, ALogP 3.11, HBA 7, HBD 4, PSA 142.34, QED 0.42
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: IVHCVBOXKQRVDP-BAATXBEPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.72, ALogP 6.22, HBA 5, HBD 5, PSA 127.34, QED 0.07
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: FOUMCQXZCZVGEH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 638.73, ALogP 3.24, HBA 9, HBD 2, PSA 135.22, QED 0.23
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: YTDWCUZDAXLKFU-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 485.6, ALogP 4.16, HBA 9, HBD 2, PSA 115.44, QED 0.41
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=O)ccn2)ncc1F
InChIKey: VRHHAMWTRSVIEX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3 alpha (unknown origin) assessed as dissociation constant by DiscoveryX assay
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 405.43, ALogP 3.72, HBA 6, HBD 1, PSA 81.18, QED 0.67
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCCCC1
InChIKey: JJYVKUAWFGGMDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 4.13, HBA 3, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(/C=C/C(=O)O)cc2Cl)N1CC(C)(C)F
InChIKey: PSJRZBBUWGIUPM-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.39, ALogP 6.66, HBA 2, HBD 2, PSA 56.33, QED 0.41
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(=O)o2)c(OC)c1
InChIKey: FIEINVHGZWHGSJ-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.24, ALogP 1.55, HBA 5, HBD 1, PSA 77.35, QED 0.89
Compound (SMILES): Cc1nc(N2C[C@@H](c3ccc(C(=O)O)[nH]3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: MLJNBFHBPLOKOV-GJZGRUSLSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 431.5, ALogP 3.68, HBA 5, HBD 4, PSA 118.13, QED 0.38
Compound (SMILES): C/C(N)=N\C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GRDXIPFCFKFDFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 523.01, ALogP 3.85, HBA 3, HBD 1, PSA 103.72, QED 0.49
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCCC2
InChIKey: IMIUNFJBYQQBMM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 438.64, ALogP 4.91, HBA 5, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): COCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: WZPHSIDTNPZMSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.53, ALogP 4.01, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)OC1CCCCC1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: WDSDLZZOHKECTC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 406.4, ALogP 4.12, HBA 3, HBD 2, PSA 71.19, QED 0.79
Compound (SMILES): CSCc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: VKJBJFFRPWGESY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 486.53, ALogP 6.64, HBA 3, HBD 1, PSA 34.03, QED 0.3
Compound (SMILES): CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)C(NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)-c2cccc(c2)CCC(=O)N1
InChIKey: CEFRORFLEYHRHI-QXPUDEPPSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A (unknown origin) measured by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 613.12, ALogP 3.44, HBA 6, HBD 4, PSA 134.22, QED 0.28
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)NO)cc2F)N1CC(C)(C)F
InChIKey: JGUVUMZMCFCXII-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 457.5, ALogP 5.05, HBA 3, HBD 3, PSA 68.36, QED 0.29
Compound (SMILES): CN1CCC(NC(=O)c2cccn3c(=O)c4ccc5ccccc5c4nc23)CC1
InChIKey: GILGKICYVDVCLZ-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 2.82, HBA 5, HBD 1, PSA 66.71, QED 0.42
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-TZMCWYRMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): N#Cc1cnc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)cc1OC1CCCCC1
InChIKey: OWIIYPDAXPYSGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.46, ALogP 4.79, HBA 6, HBD 1, PSA 108.21, QED 0.64
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2=O
InChIKey: LVKNXJNGRXMDCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)Nc1ccc(cc1)CN(C)CCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: HWQOBXLEMHPNMF-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 671.85, ALogP 5.38, HBA 9, HBD 3, PSA 136.63, QED 0.26
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccnn3C)cc2=O)C(C)(C)C1
InChIKey: BNOOTJXBDIXPRC-ICCFGIFFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.63, ALogP 3.24, HBA 7, HBD 1, PSA 93.25, QED 0.7
Compound (SMILES): O=C(NCc1nncs1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: HFBATIKZERCDEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 560.45, ALogP 4.51, HBA 8, HBD 3, PSA 142.62, QED 0.27
Compound (SMILES): CNC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: UFGLFPFNIWUDIW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 392.46, ALogP 3.39, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)o1
InChIKey: VTRLNXNYCXIRPF-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.41, ALogP 3.54, HBA 5, HBD 2, PSA 105.48, QED 0.63
Compound (SMILES): CC(NC(=O)c1cnc2ccccn12)c1ccc(C(=O)N[C@H](CCC2CCCCC2)C(=O)NC2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: YBEMAJSTGUDUQZ-BHOIILBASA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 636.82, ALogP 3.82, HBA 7, HBD 3, PSA 141.98, QED 0.29
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccc1
InChIKey: ODSUTIFDWOCFCO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 440.5, ALogP 4.46, HBA 5, HBD 1, PSA 84.42, QED 0.48
Compound (SMILES): Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2ccnc(Nc3cnn(C)c3)n2)c1F
InChIKey: YEVLGSOGJZQQLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation in human whole blood assessed as reduction in BTK phosphorylation incubated for 30 mins
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 453.52, ALogP 3.39, HBA 7, HBD 2, PSA 97.2, QED 0.57
Compound (SMILES): CC(Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](O)C3)cc(C(F)(F)F)n2)c1
InChIKey: HUECHCMBDSQAOX-IBYPIGCZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 502.5, ALogP 3.03, HBA 7, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C4CCCC4)CC3)c3ncn(CCCN4CCCC4)c3n2)cc1
InChIKey: HSYRVVSAGVVWSV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 518.71, ALogP 4, HBA 9, HBD 1, PSA 74.58, QED 0.43
Compound (SMILES): CC(C)COC(=O)NS(=O)(=O)Nc1cccc(-c2cc3ccccc3[nH]2)c1
InChIKey: VHUCLCVSZGGWPM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using arachidonic acid as substrate by spectrophotometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.46, ALogP 3.87, HBA 4, HBD 3, PSA 100.29, QED 0.6