lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: JQVSZEZTHMVVPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 409.57, ALogP 3.37, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): O=C(NCc1ccc(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cc1)c1ccc2nccn2c1
InChIKey: KGYDMAMASJIELP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 579.39, ALogP 4.41, HBA 9, HBD 4, PSA 141.97, QED 0.09
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4cccnc4)n3)nc2)o1
InChIKey: ZKFKTDUVNYRFNI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.3, ALogP 2.17, HBA 9, HBD 0, PSA 108.3, QED 0.54
Compound (SMILES): CCCCO[C@@H]1C(=O)C(C)=C[C@@H](O)[C@H]1O
InChIKey: YVBALOUSRCIXTB-FBIMIBRVSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 214.26, ALogP 0.42, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@@](C)(O)C2)s1
InChIKey: BIQWDICZXSFGEP-WHEQGISXSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 489.99, ALogP 4.29, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)C(C)C3)n2)sn1
InChIKey: IYCVFSSCAPZAJP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.46, ALogP 2.33, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1Br
InChIKey: YSIHLJQTVBILMQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 612.49, ALogP 4, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): Nc1cc(NCCn2cccn2)c2ccc(-n3cccn3)cc2n1
InChIKey: GGKWEZPXMHPRSE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.37, ALogP 2.31, HBA 7, HBD 2, PSA 86.58, QED 0.59
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccccc3F)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: JGVJHFSVFGFSCK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: HGTHLADJAXIWDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 182.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 442.59, ALogP 4.19, HBA 7, HBD 2, PSA 101.8, QED 0.49
Compound (SMILES): CCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: ZRUHOKMTPNASJY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.54, ALogP 5.73, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]cnc3c2)C(=O)N1C
InChIKey: DPIAIAIQEINUNP-KDVQLTRESA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 355.44, ALogP 2.38, HBA 5, HBD 2, PSA 82.61, QED 0.78
Compound (SMILES): O=c1[nH]n(CC[Se][Se]CCn2[nH]c(=O)c3ccccc3c2=O)c(=O)c2ccccc12
InChIKey: SJIAZJFQAYFRQW-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 536.31
Compound (SMILES): O=C1NC(N[C@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-ONLLTHEQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CN1CC[C@@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: KCTCLVINURCCIL-UUKWBXHYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)C4CCN(C)CC4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: FVUNOSKAGIKUEE-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.61, ALogP 2.43, HBA 10, HBD 2, PSA 140.73, QED 0.47
Compound (SMILES): N#CCCCCNC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2
InChIKey: TYRGMTLIHGLXIQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 406.57, ALogP 3.49, HBA 4, HBD 2, PSA 68.16, QED 0.65
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN5CCCC5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: GTDKKNHZRPOBLP-UAUQGLBQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.55, ALogP -0.22, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)s1
InChIKey: NOCZKIKENBTFCD-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 495.66, ALogP 2.22, HBA 10, HBD 2, PSA 120.42, QED 0.51
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC2(CC(c3nc(-c4ccccc4)no3)C2)C1
InChIKey: GJKMSCQBASMONU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cn1ncc2c(Nc3cc(F)cc(Cl)c3)nc(NCC3(N)CC3)nc21
InChIKey: PWZMCKAYZTYFPZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 361.81, ALogP 2.8, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): C[C@H](CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIKey: ZTGJBUYBYRDUIY-LJQCHSNASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of P2X7 in human THP-1cells assessed as reduction in YO-PRO-1 iodide dye uptake measured after 24 hrs by fluorescence based assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 394.52, ALogP 4.1, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OC2CCCC2)c1Cl)C(=O)OC1CCCC1
InChIKey: WNPCTIIHPXVUFA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.86, ALogP 4.21, HBA 6, HBD 2, PSA 110.8, QED 0.48
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CN2CCC(c3ccncc3)CC2)c1
InChIKey: ZYHMJQXZMJVBKC-CIAFOILYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 9900 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.28, HBA 5, HBD 2, PSA 68.95, QED 0.51
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NC(=O)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: IGQGFJDTPJSNMB-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 480.33, ALogP 4.99, HBA 6, HBD 2, PSA 114.29, QED 0.42
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4ccc5c(c4)CN(C)CC5)nc3c2)cnc2c1NCCO2
InChIKey: FDEWPBKIDOPFCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as reduction in SLP76 phosphorylation at Serine 376 residue preincubated with compound for 2 hrs followed by stimulation with alphaCD3/CD28 measured after 10 mins by Western blotting analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 453.55, ALogP 4.12, HBA 8, HBD 3, PSA 101.22, QED 0.4
Compound (SMILES): Cn1ccc(-c2cccnc2NCc2ccc(F)cc2O)n1
InChIKey: IEPDKULOXZZPRN-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) assessed as time-resolved luminescence by QRET assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 298.32, ALogP 2.94, HBA 5, HBD 2, PSA 62.97, QED 0.78
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cn4cc(CCCF)nn4)s3)no2)cc1)C(=O)O
InChIKey: SQKUIDNBYAHJQB-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 548.62, ALogP 3.39, HBA 10, HBD 2, PSA 153.1, QED 0.27
Compound (SMILES): CCCN(CCc1ccccc1OC)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: VAHIKDUDURLDAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.57, ALogP 5.74, HBA 4, HBD 0, PSA 30.93, QED 0.37
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@H]3C[C@@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: SRMSUPBGLUBVJZ-NVGVZTHQSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Displacement of [35S]GTPgammaS from PPLS-HA tagged human GPR88 overexpressed in CHO cells membrane incubated for 60 mins radioligand binding assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): O=C1NC(N[C@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-MVMZHWFQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-PMLKFVNJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CCC(=O)N1CCc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cc(C#N)cc3C)c2C1
InChIKey: RISPNOHMAQRTSD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.52, ALogP 4.67, HBA 7, HBD 1, PSA 114.93, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)CCCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: CFMSUVVOMJWJPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 2204.4 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.95, ALogP 4.26, HBA 6, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): N#Cc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: MGANQZJAQYZQKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.41, ALogP 3.51, HBA 7, HBD 1, PSA 96.49, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: HWWFUFVARXUGEB-ZHNGVTASSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2102.51
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: LEIJPSNIPPNIDC-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 476.55, ALogP 1.89, HBA 8, HBD 3, PSA 127.1, QED 0.25
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)nc2)o1
InChIKey: ZTVLPDLCENUSAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.3, ALogP 2.17, HBA 9, HBD 0, PSA 108.3, QED 0.54
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cccc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)c1F
InChIKey: VQSAHQVJRRJXAP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to recombinant RIPK3 (unknown origin) assessed as dissociation constant incubated for 1 hr by KINOMEscanTM assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 529.52, ALogP 6.53, HBA 5, HBD 2, PSA 80.32, QED 0.27
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2cc3ccccc3cc21
InChIKey: PITKLFOQFHHLKV-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccnc2ccccc12
InChIKey: SBWDEIFOMNBGRY-MEMLXQNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 511.5, ALogP 6.04, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1cc(OS(N)(=O)=O)ccc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: PXNXKCMSTSXRMM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as substrate incubated for 1 hr followed by substrate addition measured after 40 mins in presence of E1 by HPLC analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.48, ALogP 3.44, HBA 6, HBD 2, PSA 123.07, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccncc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: DFSRXZWICNJXQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 425.49, ALogP 5.43, HBA 6, HBD 2, PSA 92.94, QED 0.4
Compound (SMILES): CC1(CN)CCN(c2cnc3c(N4CCCc5ncccc54)n[nH]c3n2)CC1
InChIKey: UHAKQNZKGHAEOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 378.48, ALogP 2.4, HBA 7, HBD 2, PSA 99.85, QED 0.72
Compound (SMILES): Cn1ncc2c(NC3(C)CCCCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: OCGBUBOQNUAHTI-KRWDZBQOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.51, ALogP 3.61, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): C#CCOc1cccc2oc(-c3ccc(OCCOCCNCc4ccc(C5(C(F)(F)F)N=N5)cc4)cc3)cc(=O)c12
InChIKey: VXOGSZPJYPPPEV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated paclitaxel resistance activity incubated for 5 days by MTS assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 577.56, ALogP 5.84, HBA 8, HBD 1, PSA 94.65, QED 0.16
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1O
InChIKey: MVXWTSCLROIDAP-UHFFFAOYSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Inhibition of MLLT3 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.38, ALogP 2.42, HBA 5, HBD 2, PSA 95.67, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc(-c2nc3ccccn3c2CN2CCN(c3ccccc3)CC2)cc1
InChIKey: QROHMVUFPPQUNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 1-OH midazolam formation using midazolam as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 43790 nM (pChEMBL 4.360000133514404)
Descriptors: MW 669.75, ALogP 5.98, HBA 8, HBD 1, PSA 68.59, QED 0.21
Compound (SMILES): COc1ccc2nccc(OC[C@H]3CC[C@H](NC(=O)c4ccc(I)c(F)c4)CC3)c2n1
InChIKey: GWBWGFSNCTYQQI-KOMQPUFPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.36, ALogP 4.75, HBA 5, HBD 1, PSA 73.34, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Cc2ccccc2)cn1)NO
InChIKey: TUTLONWPIGDEGH-CMDGGOBGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 297.31, ALogP 1.78, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C(O)CCc1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: UUNKITZOJUAYSU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 508.4, ALogP 7.79, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)CCl
InChIKey: JGIYBKFOIUVCQB-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 0.5 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.66, ALogP 1.71, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): Cc1cc(CN2CCCCC2C(=O)O)ccc1OCc1cccc(-c2ccccc2)c1C
InChIKey: DIEFHARFEOYRCE-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 429.56, ALogP 5.99, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CCCCCC/C=C\c1ccc(CCC(N)(CO)CO)cc1
InChIKey: CQFNGSGRBZLWTE-FPLPWBNLSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Binding affinity to human BADAN labeled cardiac troponin C expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant in presence of Ca2+ by fluorescence based spectra analysis
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 305.46, ALogP 3.28, HBA 3, HBD 3, PSA 66.48, QED 0.55
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: UAHXABWWDRJQRK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 567.98, ALogP 5.17, HBA 9, HBD 1, PSA 108.86, QED 0.28
Compound (SMILES): O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(I)c4)nc(I)nc32)CC[C@H]1O
InChIKey: QQQUEJRXQAQRMP-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 591.19, ALogP 2.78, HBA 7, HBD 3, PSA 96.09, QED 0.31
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccc(-c3cccnc3)s2)ccc1O
InChIKey: FYPNGDQODKJKJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 382.49, ALogP 4.16, HBA 5, HBD 2, PSA 71.45, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)CN1CCOCC1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: IBYJYNUGUDXQKO-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.33
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCOCC)c3CN1CC2
InChIKey: FJIQRQMSPDCJJA-QHCPKHFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK-T cells assessed as inhibition of dopamine-induced cAMP production preincubated for 5 followed by dopamine and NKH-477 addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 455.6, ALogP 5.13, HBA 6, HBD 2, PSA 71.39, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(OC(F)(F)F)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: NWXOIAZXKCQIPP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 695.1 nM (pChEMBL 6.159999847412109)
Descriptors: MW 642.04, ALogP 6.37, HBA 10, HBD 4, PSA 143.9, QED 0.14
Compound (SMILES): COc1ccc(-c2nc3ccccc3[nH]2)cc1Nc1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1
InChIKey: NCJJYVVWWSWNKW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.57, ALogP 5.74, HBA 8, HBD 2, PSA 96.78, QED 0.31
Compound (SMILES): CCNc1cc(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIKey: ARQMZHUCEQVMBR-QPXQOZNCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.53, ALogP 0.18, HBA 12, HBD 5, PSA 178.26, QED 0.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O
InChIKey: PVHUBGNZLXZQSU-CBMCWMJTSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Binding affinity to N-terminal YAP ( 1 to 291 residues) (unknown origin) expressed in Escherichia coli Rosetta cells assessed as dissociation constant by yeast surface titration method
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1186.38
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(C)n2C1CCN(CC2(O)CCCCC2)CC1
InChIKey: DIEAVXCJWPAWEY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG assessed as inhibition constant by patch-clamp assay
Measurement: Ki = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 398.55, ALogP 3.43, HBA 5, HBD 2, PSA 70.39, QED 0.81
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(I)nc21
InChIKey: OGHIRLUUGKNLID-HGYYMRRCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 603.2, ALogP 2.64, HBA 7, HBD 3, PSA 96.09, QED 0.31
Compound (SMILES): NC(=O)c1cn(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)nn1
InChIKey: KFHSUNDNWPYLLL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 2899 nM (pChEMBL 5.539999961853027)
Descriptors: MW 434.5, ALogP 2.12, HBA 7, HBD 1, PSA 106.58, QED 0.61
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCCO)cc1
InChIKey: GBNGBGOGNZAGPX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 409.56, ALogP 3.7, HBA 7, HBD 3, PSA 88.99, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZXXLEEZFJQIPDM-JEVPTFKYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 37 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1972.29
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1C
InChIKey: XFEUUMLTAKWOBW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.07, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): c1ccc(CCN2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: IMPPIHCRZLUYDX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.51, ALogP 3.87, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn(C)c5-c5ccccc5)cc4n3)cc2)CC1
InChIKey: DXIRGMZCSGMYLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.61, ALogP 6.25, HBA 6, HBD 1, PSA 58.87, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)Cc2ccn([C@H]3C[C@@H](C(N)=O)C3)c2)cc1
InChIKey: JWZMXYSZZSYDGV-IYBDPMFKSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 326.4, ALogP 2.29, HBA 4, HBD 1, PSA 74.32, QED 0.85
Compound (SMILES): CC(=O)N1CCC(CC(=O)N2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: PXBNNUVUBQZPJF-VQQVVXBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 595.8, ALogP 5.38, HBA 4, HBD 2, PSA 84.99, QED 0.46
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(F)c2F)[C@H]1NC(C)=O
InChIKey: QGTOVWUFQQKCII-SGIRGMQISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 476.56, ALogP 4.48, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): Cc1cccc2c1C=CC1(CCNCC1)O2
InChIKey: JKJQHURZFRNMLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 169.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 215.3, ALogP 2.52, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): COc1ccc2c(c1)O[C@]1(CC2=O)CN2CCC1CC2
InChIKey: CLJIFNQAEUHJFJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 273.33, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCCC4)C3)n2)sn1
InChIKey: OPRMTHPWLRWOPL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.5, ALogP 2.86, HBA 8, HBD 1, PSA 80.97, QED 0.87
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1c[nH]cn1
InChIKey: BUBZNIIVLDDSLY-MLPAPPSSSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 296.29, ALogP 1.91, HBA 4, HBD 2, PSA 98.65, QED 0.85
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(C(=O)O)cc1
InChIKey: ZRFNOGXIUVPGGT-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 444.45, ALogP 1.89, HBA 8, HBD 2, PSA 127.28, QED 0.41
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ccccn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: MKKGFNGKPFHOSG-CTNGQTDRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.5, ALogP 2.41, HBA 5, HBD 2, PSA 114.62, QED 0.55
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1F
InChIKey: IEQUQLPYQQVCNF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by SPE-MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 185.11, ALogP 0.62, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): CCC(=O)NC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: MGUWMYZSBBTPMS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from SP-FLAG tagged human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 60 min by scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 387.57, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCOCOCCCOCCN=[N+]=[N-])[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: CRZVEDVZYSFIST-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 622.73, ALogP 4.58, HBA 11, HBD 1, PSA 190.05, QED 0.07
Compound (SMILES): N#Cc1ccc(-c2ccccc2)cc1OC(=O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: YHECONUSIINGSG-DZUOILHNSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.53, ALogP 6.03, HBA 4, HBD 1, PSA 87.39, QED 0.27
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NC(C)CO)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: CHFWYNNEXACTNW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 512.02, ALogP 4.01, HBA 10, HBD 5, PSA 137.83, QED 0.23
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CC#N)CC4)cc3OC)c12
InChIKey: GHQQVSCOBBANBJ-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 493.62, ALogP 2.53, HBA 11, HBD 3, PSA 151.03, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N4CCc5cc(Cn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)ccc5C4)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: KHMMMZFXKIACGP-NFEXEEMKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1856.28
Compound (SMILES): O=C(CCCCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1)NO
InChIKey: YYYSPQNJJKOVAT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.48, ALogP 3.01, HBA 7, HBD 3, PSA 103.27, QED 0.37
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCN(C)[C@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIKey: XQQWDPYKSGUYNU-QHCPKHFHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 515.62, ALogP 3.91, HBA 8, HBD 1, PSA 79.18, QED 0.38