lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](CO)[C@H](O)c1ccccc1)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: OIZVFTYEKNQHNW-AHKZPQOWSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 521.54, ALogP 5.26, HBA 5, HBD 4, PSA 94.48, QED 0.24
Compound (SMILES): Cc1cccc(C)c1N(C(=O)c1c(F)cccc1F)C1CCN(CCc2ccccc2)CC1
InChIKey: GMKUYTVLGMGYEU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.56, ALogP 5.94, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2cccc(I)c2)C1=O)NO
InChIKey: TXJHSGLFCPRREA-GXDHUFHOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 456.28, ALogP 2.89, HBA 4, HBD 2, PSA 86.71, QED 0.16
Compound (SMILES): OCCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21
InChIKey: JLCIGXXFQWPULN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 368.44, ALogP 5.08, HBA 3, HBD 3, PSA 69.63, QED 0.38
Compound (SMILES): O=C(CCO)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QAKUOYRYBUEQHE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 125.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 382.89, ALogP 3.64, HBA 3, HBD 1, PSA 53.43, QED 0.86
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Cc2c1cccc2[N+](=O)[O-]
InChIKey: PIRYVEXWOQMHJM-UXBLZVDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 2.83, HBA 5, HBD 2, PSA 100.67, QED 0.5
Compound (SMILES): CCn1cc(-c2cccc(C#N)c2)c2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc21
InChIKey: RPOMUJWGBULGOJ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 520.6, ALogP 6.2, HBA 6, HBD 1, PSA 88.01, QED 0.28
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N(C)C)cc2)c2ncn(C)c2n1
InChIKey: JSXMCTHHLSRIHH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.47, ALogP 3.78, HBA 8, HBD 1, PSA 108.96, QED 0.52
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: DERMWAJRKUVHNA-QHCPKHFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 601.14, ALogP 5, HBA 8, HBD 3, PSA 129.95, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3cc[nH]c(=O)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: KFMXJPBHWUQLJI-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 419.44, ALogP 3.53, HBA 5, HBD 2, PSA 92.15, QED 0.43
Compound (SMILES): Brc1ccc2c(c1)OCC=C2c1c[nH]cn1
InChIKey: HRPDPZBBFCNKKF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.12, ALogP 3, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): Cc1ccccc1N(C(=O)C1CCCC1)C1CCN(CCc2ccccc2)CC1
InChIKey: CEELXUZEJXBNMW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.57, ALogP 5.23, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3CC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: HBTYJGOOZWMVOI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.6, ALogP 4.44, HBA 8, HBD 1, PSA 90.62, QED 0.58
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)cn2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ZEONNDBBHWKUBG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 813.94, ALogP 8.5, HBA 11, HBD 3, PSA 181.68, QED 0.08
Compound (SMILES): Cc1nnc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)[nH]1
InChIKey: FZMFCHMHOZJWDA-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: PI3K-γ Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene 384-well Greiner Bio-one white plate from Thermo Fisher Scientific in a final volume of 25 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 2%. The PI3Kγ assay was carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 2 μM ATP, 0.5 μCi [γ-33P] ATP, 13 nM PI3Kγ. Reactions were incubated for 120 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 163 mM potassium phosphate pH 7.8, 20% glycerol, 25 mM EDTA. The final concentration of SPA beads is 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1500 rpm for 10 min, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 437.53, ALogP 3, HBA 6, HBD 1, PSA 108.91, QED 0.66
Compound (SMILES): Cc1cc(-c2nccn2CC2CCCCO2)cn(C)c1=O
InChIKey: AXSCLEWBLWKOEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.36, ALogP 2.13, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccco1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PQIQRGKBBJHLMN-JLEZPDKXSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 572.64, ALogP 0.13, HBA 9, HBD 5, PSA 204.58, QED 0.2
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIKey: BLQCKGJDENITHK-FCNDXCBGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1344.57
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc(Cl)cc2)n1)c1nccs1
InChIKey: XLZBETHAHZYDME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 477.98, ALogP 4.33, HBA 9, HBD 2, PSA 91.99, QED 0.42
Compound (SMILES): NC(N)=NC(=O)c1cc2cccc3c2n1C(=O)CCCC3
InChIKey: OAXRZJUCBIRBKW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 284.32, ALogP 1.42, HBA 3, HBD 2, PSA 103.47, QED 0.61
Compound (SMILES): Cc1nnc(CNCc2ccc(-c3ncn(C)c3-c3ccc4c(c3)OCC(=O)N4)c(C)c2)o1
InChIKey: NGQMSCPPMHZUPJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.5, ALogP 3.37, HBA 8, HBD 2, PSA 107.1, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: AJGPWESAFONVCG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 504.63, ALogP 6.51, HBA 5, HBD 0, PSA 53.99, QED 0.28
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: QAMZIERTQHLZOB-QFIPXVFZSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 505.02, ALogP 4.03, HBA 4, HBD 5, PSA 122.76, QED 0.1
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C1CC1)c1cc(Cl)c(C#N)cc21
InChIKey: HIAPTXCWOHSASE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 375.82, ALogP 3.67, HBA 6, HBD 0, PSA 76.5, QED 0.54
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2ccccc12
InChIKey: PIPJJMASEXRQCV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 553.59, ALogP 7.04, HBA 5, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc4ccccc34)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: HSYOHTDBKDRXPE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 441.51, ALogP 6.24, HBA 6, HBD 2, PSA 88.25, QED 0.32
Compound (SMILES): Cc1[nH]c2ncnc(C3=CCN(C(=O)Nc4ccccc4)CC3)c2c1C
InChIKey: KNEHYTCMZPYCOP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.42, ALogP 3.9, HBA 3, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1C#Cc1cnc2cccnn12
InChIKey: BZSZYVIJOVAWNA-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 488.43, ALogP 4.82, HBA 6, HBD 1, PSA 89.5, QED 0.28
Compound (SMILES): COc1ccc(C2(c3nc4ccccc4[nH]3)CC2)cc1
InChIKey: PZESUSGTNACYLM-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 21820 nM (pChEMBL 4.659999847412109)
Descriptors: MW 264.33, ALogP 3.65, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)Nc3ccccn3)cc2)CC1.[I-]
InChIKey: VLGZKFJJRFONEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 339.46, ALogP 3.01, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ccncc32)C(=O)O)c1F
InChIKey: FSJCFVNPVGEGOY-NSHDSACASA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIKey: YWDLQZZDELRCMN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 479.94, ALogP 2.88, HBA 7, HBD 0, PSA 116.05, QED 0.26
Compound (SMILES): COC(=O)[C@H](C)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: YDYVXFVSJXNEQS-WRZFNOOCSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 550.74, ALogP 6.23, HBA 5, HBD 3, PSA 104.73, QED 0.36
Compound (SMILES): CN(C)c1cccc2c1/C(=C/c1ccc3[nH]cnc3c1)C(=O)N2
InChIKey: HZWVIYCPULJCCU-WQLSENKSSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 304.35, ALogP 3.12, HBA 3, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): COc1ccc2cc([C@@H](C)c3nc(-c4ccc(C)c(NCc5ccc(C(=O)O)s5)c4)no3)ccc2c1
InChIKey: VEPVMHRGCBAQKA-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 499.59, ALogP 6.73, HBA 7, HBD 2, PSA 97.48, QED 0.24
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: OEBYRDHGFUDTDM-LFIBNONCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.6, ALogP 3.83, HBA 5, HBD 4, PSA 112.22, QED 0.18
Compound (SMILES): Oc1noc2cccc(Nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c12
InChIKey: XDJSKJKNBNEAOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 370.33, ALogP 5.96, HBA 4, HBD 2, PSA 58.29, QED 0.47
Compound (SMILES): C=CCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: TWIMPBOMTTVJLF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 293.28, ALogP 3.05, HBA 5, HBD 1, PSA 92.05, QED 0.75
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](CF)C3)n2)c(F)c1F
InChIKey: RLYAIHDUTSGWSP-MOPGFXCFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 602.61, ALogP 5.05, HBA 8, HBD 3, PSA 118.13, QED 0.17
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)COCc2nc(C4CC4)cn2-3)n1
InChIKey: JBVDAWFURCFGQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 473.51, ALogP 4.41, HBA 8, HBD 1, PSA 99.75, QED 0.46
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: RFOWAAZLTHLZHO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human CBP bromodomain (R1081 to G1197 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 806.81, ALogP 3.21, HBA 13, HBD 5, PSA 222.54, QED 0.06
Compound (SMILES): Cn1cc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cn1
InChIKey: RYPVVSJPCJXRIM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 387.44, ALogP 2.87, HBA 6, HBD 0, PSA 64.66, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(C#N)cc4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: IDHPRHXVRAXOPT-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 506.57, ALogP 5.72, HBA 6, HBD 1, PSA 88.01, QED 0.31
Compound (SMILES): N#Cc1cn(Cc2ccc(F)cc2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: KIQJSXCBJLHBBI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 361.33, ALogP 4.05, HBA 5, HBD 1, PSA 92.05, QED 0.59
Compound (SMILES): CCCNC(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: ALRLENDIHGVVDY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 117.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 409.49, ALogP 4.53, HBA 5, HBD 1, PSA 71.01, QED 0.52
Compound (SMILES): CP(C)(=O)Cc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: PFYBPDKHUOVNDW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.39, ALogP 4.04, HBA 7, HBD 2, PSA 95.11, QED 0.63
Compound (SMILES): CC(c1nc(-c2cccc(NCc3ccc(C(=O)O)cc3)c2)no1)c1cccc2ccccc12
InChIKey: ADZDMNXXFBVALZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 449.51, ALogP 6.35, HBA 5, HBD 2, PSA 88.25, QED 0.3
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@H](C)N)nc2-c2ccc3ncnn3c2)n1
InChIKey: FFOMDNNMRUFXQZ-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.42, ALogP 1.45, HBA 7, HBD 3, PSA 126.88, QED 0.48
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4[nH]ccn34)n2)cc1-n1cnc(C2CC2)c1
InChIKey: ZGTMFMQQONRUQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 442.46, ALogP 3.88, HBA 7, HBD 2, PSA 105.79, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2c(C3CC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: QXWOKLIZODHOMT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.43, ALogP 7.37, HBA 6, HBD 2, PSA 85.37, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XCHBQVKLJXQECP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 826.98, ALogP 9.5, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2CC1CCC1
InChIKey: JNZKMQSFBWHANH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 538.53, ALogP 4.2, HBA 7, HBD 2, PSA 119.13, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PMSOMDOBOLJAHP-UCPICDLBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) incubated for 70 mins by HT universal chemiluminescent assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 725.77, ALogP 6.54, HBA 7, HBD 0, PSA 92.58, QED 0.21
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(C4=CCOCC4)nn23)c1
InChIKey: LWMQNECOKKEHFP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 361.32, ALogP 4.1, HBA 5, HBD 0, PSA 48.65, QED 0.7
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: SQJCQGINKMWCIY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.46, ALogP 2.66, HBA 6, HBD 2, PSA 109.9, QED 0.52
Compound (SMILES): Brc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: CDYNCVBGLQHJIS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 279.14, ALogP 3.09, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CC1CCOC1
InChIKey: WPWMUJPEKKDQOT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.4, ALogP 2.39, HBA 6, HBD 1, PSA 75.19, QED 0.78
Compound (SMILES): O=C(CNC(=O)Oc1ccccc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: KIFVIFOEKKLVCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.32, ALogP 2.52, HBA 5, HBD 2, PSA 97.64, QED 0.71
Compound (SMILES): CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JTHVOFMYRRNGPA-ACRUOGEOSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 644.78, ALogP 0.14, HBA 9, HBD 7, PSA 239.32, QED 0.05
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCC(F)(F)F)n(C)n3)n2)c1
InChIKey: ZRDDQLVMSUCMGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 404.4, ALogP 3.53, HBA 6, HBD 2, PSA 84.73, QED 0.68
Compound (SMILES): C=CC(=O)N(C)[C@H]1C[C@@](C)(Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIKey: WBFSPPPOPIJCLF-DHFPXDALSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length wild type BTK (M1 to S659 residues) expressed in mammalian expression system
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 366.43, ALogP 2.07, HBA 7, HBD 0, PSA 77.55, QED 0.65
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](CF)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: LHUPGFGNOXKHQI-INIZCTEOSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 476.49, ALogP 4.61, HBA 7, HBD 1, PSA 86.86, QED 0.45
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1Cl
InChIKey: POSPLUDREYFAQC-PBHICJAKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Inhibition of VHL/Elongin B/Elogin C (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate by fluorescence polarization assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 393.27, ALogP 2.89, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): C[C@H]1CCCC[C@@H]1Oc1ccccc1CN(C)CCN.Cl.Cl
InChIKey: AFXZSVPBFBTCOZ-UQUANJBCSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 276.42, ALogP 3.03, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1ncsc1-c1ccc2c(c1)CCCC[C@@H]2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
InChIKey: IAVGSVXQQSNQFO-PWKYGKGFSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 576.77, ALogP 4.72, HBA 8, HBD 2, PSA 113.24, QED 0.41
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1O
InChIKey: BGEZQVUFQPULDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 398.42, ALogP 3.32, HBA 6, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OC[C@H]2CCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: LVRXKANVLQJEAI-LOQVRBQGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 810.95, ALogP 5.56, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cc(-n4cnnc4)c(N4CC[C@H](N)C4)cc3F)nc12
InChIKey: JBSKJOAFDIDNMF-AWEZNQCLSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.49, ALogP 2.18, HBA 11, HBD 3, PSA 138.01, QED 0.4
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: HQMDPNYGTHIEEB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.64, ALogP 5.23, HBA 4, HBD 1, PSA 40.51, QED 0.43
Compound (SMILES): COCCCNC(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: OGDZDXFTNNLXFS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 439.52, ALogP 4.15, HBA 6, HBD 1, PSA 80.24, QED 0.44
Compound (SMILES): O=P1(O)Oc2c(c3ccccc3c3ccccc23)-c2c(c3ccccc3c3ccccc23)O1
InChIKey: UDRHUSGPHAFBIQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 49790 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.41, ALogP 7.84, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: TXPMRVWFZSOOAD-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 559.8, ALogP 6.74, HBA 3, HBD 1, PSA 35.58, QED 0.23
Compound (SMILES): CC(=O)NC1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CCCCC1
InChIKey: KLYYKXRPVNMPLF-SDHSZQHLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 520.63, ALogP 1.67, HBA 5, HBD 4, PSA 141.83, QED 0.42
Compound (SMILES): Cc1ccccc1-n1nnnc1S[C@H]1Cc2ccccc2C1=O
InChIKey: QEWQHCMDXBNQKL-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 322.39, ALogP 2.87, HBA 6, HBD 0, PSA 60.67, QED 0.74
Compound (SMILES): COc1cc(F)c(C(=O)N2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: HBBWTBXVGJHFKW-INSIIIQSSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 681.66, ALogP 4.01, HBA 7, HBD 3, PSA 159.18, QED 0.28
Compound (SMILES): Cc1ccc(Oc2sc(C(=O)O)cc2NC(=O)c2ccccc2)cn1
InChIKey: JJCFRMAEDGUHSI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 13.02 nM (pChEMBL 7.880000114440918)
Descriptors: MW 354.39, ALogP 4.19, HBA 5, HBD 2, PSA 88.52, QED 0.72
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(CO)O5)cc(C)cc2n1
InChIKey: RGOVBPJECYJDGW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 429.89, ALogP 4.01, HBA 8, HBD 1, PSA 86.59, QED 0.53
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN4CCCC4)cc3)nc3ccccc3c2[nH]1
InChIKey: GUDGGITZDRSYCG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 577.86, ALogP 10.11, HBA 4, HBD 2, PSA 56.84, QED 0.1
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1F
InChIKey: XHPAGWKHUVDSPE-WRRDZZDISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 8.33 nM (pChEMBL 8.079999923706055)
Descriptors: MW 366.38, ALogP 3.07, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(OC(F)(F)F)cc3)c2)n1
InChIKey: MADQMJCGLSNRTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 197.36 nM (pChEMBL 6.710000038146973)
Descriptors: MW 508.91, ALogP 5.16, HBA 8, HBD 2, PSA 93.96, QED 0.36
Compound (SMILES): COc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)o1
InChIKey: CKIPFHXDWMISAV-UHFFFAOYSA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Inhibition of recombinant human ABHD16A expressed in HEK293T cells incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 237.17, ALogP 0.74, HBA 7, HBD 0, PSA 100.4, QED 0.58
Compound (SMILES): CC(C)n1cnnc1-c1cccc(-c2cn(C)c3ccc(-n4cnc(C5CC5)c4)cc3c2=O)n1
InChIKey: IDFIVCFCZCGYAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) preincubated with compound for 30 mins followed by ATP addition and measured after 120 mins by HTRF analysis
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 451.53, ALogP 4.5, HBA 8, HBD 0, PSA 83.42, QED 0.39
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn([C@H]2CC[C@H]2F)c1=O
InChIKey: CCEBGMPIMYPYSN-GOEXMDPHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 481.53, ALogP 3.42, HBA 8, HBD 1, PSA 99.75, QED 0.58
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)c1ccccc1
InChIKey: ZFKGTJQRWHWCIV-OVHUPFAXSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 570.69, ALogP 2.31, HBA 5, HBD 4, PSA 141.83, QED 0.3
Compound (SMILES): O=C(NCc1ccccc1F)c1nc2ccc(O)cc2s1
InChIKey: WTYDVCNWIXLSEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 302.33, ALogP 3.07, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: JYVDPDVTJNKHGP-KFEYOMHZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to PLK1 PBD (unknown origin) by ITC method
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2620.04
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)c2cccc(F)c2)C2CC2)c(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: FYAWHWGGGHHEGB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 553.66, ALogP 5.2, HBA 6, HBD 1, PSA 96.02, QED 0.33
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCC3CC3)cc1C2=O
InChIKey: CUVSFAFUSPQSQZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 433.6 nM (pChEMBL 6.360000133514404)
Descriptors: MW 316.34, ALogP 1.96, HBA 6, HBD 1, PSA 89.27, QED 0.8
Compound (SMILES): CC(=O)N1CCC(Nc2cc(Nc3cccc(-n4cnnc4)c3)nc3c(C#N)cnn23)CC1
InChIKey: MOZISBPQYKKCAI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 2.35, HBA 10, HBD 2, PSA 129.06, QED 0.48
Compound (SMILES): C[C@H](Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3c2cnn3C)cn1)C(F)(F)F
InChIKey: PCAACZBTMGEAQC-KFKAGJAMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 576.53, ALogP 5.13, HBA 8, HBD 0, PSA 95.26, QED 0.24
Compound (SMILES): N[C@H]1C[C@@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-VGXMWFALSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCc3ccc(F)cc3)c(C)c1C2=O
InChIKey: IOHDYOAMIVALJP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 1565 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.32, ALogP 2.73, HBA 6, HBD 1, PSA 102.41, QED 0.6
Compound (SMILES): Nc1ccc(F)c(-c2ccnc3c2CCC(=O)N3)c1
InChIKey: OJMJWBBMJGOQSY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using 2',3'-cGAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 257.27, ALogP 2.35, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccccc2N)cn1
InChIKey: AWOJPBWFDKHWTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 613.61, ALogP 6.21, HBA 10, HBD 2, PSA 143.09, QED 0.2