lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2cnc(N3CCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: GZEZKJFDRQXFTI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 429.48, ALogP 3.33, HBA 8, HBD 1, PSA 101.82, QED 0.52
Compound (SMILES): Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c(C(F)(F)F)n1
InChIKey: GZVUIQOVZOSFQW-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 448.4, ALogP 4.77, HBA 6, HBD 0, PSA 51.25, QED 0.42
Compound (SMILES): COc1cc(CCc2cc(-c3nc4cc(F)c(N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: FHYRHQXTHUGBJV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 13.36 nM (pChEMBL 7.869999885559082)
Descriptors: MW 451.5, ALogP 3.73, HBA 6, HBD 2, PSA 88.29, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: OJTKHYDQGCGNAT-MDZDMXLPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 316.38, ALogP 2.45, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): C#CCN(C)C1CCc2ccccc2C1
InChIKey: RMYGVMSRTANHJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAOA using kynuramine substrate by fluorescence spectrophotometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 199.3, ALogP 2.11, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: XCRIZPKSGZTUPC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Induction of AKT3 degradation in human NCI-H1975 cells assessed as reduction in AKT3 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 787.02, ALogP 7.37, HBA 10, HBD 3, PSA 133.72, QED 0.08
Compound (SMILES): CCCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPGOUKRVZRGTDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 383.5, ALogP 3.27, HBA 7, HBD 2, PSA 111.38, QED 0.51
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCc3cccc(Br)c3)ccc12
InChIKey: KHSGGNATXZXDTA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.17, ALogP 2.56, HBA 3, HBD 2, PSA 74.95, QED 0.76
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2sccc12
InChIKey: USFOWTIMQWOQMO-SECBINFHSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 4.05, HBA 6, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(OC)c2)ccn1
InChIKey: WHMVCLXEHITTAR-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.47, ALogP 3.47, HBA 7, HBD 2, PSA 108.59, QED 0.71
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: ICNXQGIQKLFLOX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 36370 nM (pChEMBL 4.440000057220459)
Descriptors: MW 588.69, ALogP 5.79, HBA 9, HBD 3, PSA 141.87, QED 0.1
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(NC(=O)c4ccccc4)cc3)c2c1
InChIKey: HMMYZLXVHNXFOU-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.35, ALogP 4.45, HBA 4, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: INVLGYOOKHRPFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): Cc1cccc(CO[C@H]2CCCN(Cc3cc4ccc(Cl)cc4[nH]3)C2)n1
InChIKey: BKSVBMZEXVBOKL-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.9, ALogP 4.71, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](c2ccccc2)NC1=O
InChIKey: OMGOBWUVBBDSDY-PTPGRJQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of Wistar rat brain membrane MOP
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 699.81, ALogP 0.74, HBA 8, HBD 8, PSA 234.84, QED 0.17
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: GDDSKZQKRFOXKP-RBZFPXEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in SDF-1alpha stimulated human whole blood assessed as reduction in phospho-AKT kinase activity preincubated for 1 hr followed by SDF-1alpha stimulation and measured after 2 mins by flow cytometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 553.65, ALogP 1.6, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(C(C)(C)C)CC3)nc12
InChIKey: TYEZOYJRIMAXMA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 360.53, ALogP 3.35, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCCC5)nc4)cc3c21
InChIKey: DOGAIAZHLPAWOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.57, ALogP 4.4, HBA 7, HBD 0, PSA 65.18, QED 0.39
Compound (SMILES): Cc1nc(-c2cnc(N3CCOCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: JBZDXFVDMRJXON-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 445.48, ALogP 2.56, HBA 9, HBD 1, PSA 111.05, QED 0.5
Compound (SMILES): Cc1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIKey: PEKRIZLXBVWBIL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 363.51, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(c2nc(N)nc(NCCc3c[nH]c4ccccc34)n2)CC1
InChIKey: UYTFDTBLSZRMME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 2907 nM (pChEMBL 5.539999961853027)
Descriptors: MW 444.54, ALogP 2.92, HBA 8, HBD 3, PSA 108.22, QED 0.4
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)N2CC(O)C2)C1
InChIKey: WPXKEUOWZWLSTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 330.39, ALogP 0.22, HBA 6, HBD 2, PSA 88.59, QED 0.84
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: NISFDVKKOILICU-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of GST-tagged human CDK12/Cyclin K expressed in Sf9 cells using RBER-IRStide peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.57, ALogP 4.35, HBA 7, HBD 3, PSA 105.4, QED 0.28
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: ZYSKXRAGBGLELB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 694.62, ALogP 5.45, HBA 11, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OCC(C)(C)C(=O)O)c1
InChIKey: FJURNNBMSYICGH-XMMPIXPASA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 573.66, ALogP 5.25, HBA 7, HBD 4, PSA 151.62, QED 0.1
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCC6(CCCO6)CC5)CC4)cc3)n2)cc1
InChIKey: INLABPUOFFOHBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 551.7, ALogP 4.75, HBA 8, HBD 2, PSA 106.41, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC3CCN(C(=O)/C=C/CN(C)C)CC3)c2)nc1
InChIKey: AWZWOMPLEBTAGQ-VMPITWQZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM antibody stimulated human Ramos cells assessed as BTK autophosphorylation at Tyr233 residue preincubated for 1 hr followed by antibody stimulation by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 683.82, ALogP 6.1, HBA 9, HBD 4, PSA 144.48, QED 0.12
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFRBABAIJRXKHS-IMNFJDCFSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Antagonist activity at N-terminal His-tagged cIAP2-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 662.74, ALogP -0.23, HBA 9, HBD 5, PSA 206.1, QED 0.17
Compound (SMILES): c1ccc2c(-c3ccc4nonc4c3)c[nH]c2c1
InChIKey: SQLLPCSWBAPKAM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in mouse P815B cells using L-tryptophan as substrate incubated for 24 hrs by UPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.25, ALogP 3.37, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4CC4)CC3)n2n1)C1CC1
InChIKey: KOWAAWFHZDQRRS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 351.41, ALogP 2.1, HBA 5, HBD 1, PSA 79.6, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FVDPKGPPYGTKTO-DLXWRWKMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1067.16
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)cc1
InChIKey: KDSAKJRDBSKYBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 465.96, ALogP 4.18, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): COc1cc(OC)c(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: SCRUWABZZUSVRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccc(C)cc4)cc23)cc(OC)c1
InChIKey: WMOIBRASIVKPQO-RMKNXTFCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human LOX-5 in presence of LOX substrate solution incubated for 10 mins by Varioskan-flash microplate spectrophotometer reader
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 438.48, ALogP 6.7, HBA 5, HBD 0, PSA 61.81, QED 0.29
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZPZDGGXNORFAFM-YOLPVHPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin)
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.61, ALogP 3.33, HBA 8, HBD 3, PSA 109.5, QED 0.25
Compound (SMILES): O=C1NC(Nc2ccc(Oc3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AQUUIDMAVBHSKQ-UNOMPAQXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.41, ALogP 4.15, HBA 6, HBD 2, PSA 81.18, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ncccc4Cl)s3)cc2)CC1
InChIKey: LWCRIIOBDJWMPP-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.95, ALogP 3.5, HBA 8, HBD 2, PSA 87.38, QED 0.6
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: OCYAGXIPGJZUJN-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of N-terminal truncated human ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 351.3, ALogP 0.81, HBA 7, HBD 2, PSA 156.57, QED 0.59
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(Cc2ccccc2)n1
InChIKey: KWYMDWISISCNQW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 444.6, ALogP 4.59, HBA 5, HBD 2, PSA 72.94, QED 0.42
Compound (SMILES): Cc1cccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c1C#N
InChIKey: FNNFNWQINVNKQO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nc(C)ccc1F
InChIKey: NFELVQQHZHAYGB-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Determination of the % Inhibition for FXIa: FXIa inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human FXIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate Z-Gly-Pro-Arg-AFC and 40 μM of the test compound (or alternatively at various concentrations of the test compound in order to determine IC50). Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.52, ALogP 3.06, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(C2CC2)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: OWBVXWHFLPZRAW-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.41, ALogP 7.15, HBA 5, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)n[nH]1
InChIKey: RJTVPQLMBWIFKC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using KKKSPGEYVNIEFG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.02, ALogP 4.46, HBA 8, HBD 3, PSA 97.89, QED 0.35
Compound (SMILES): O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: OVBRVYHGBQUXHR-IEBWSBKVSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding affinity to human partial length TXK (L238 to W527 residues ) expressed in bacterial expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.93, ALogP 3.82, HBA 5, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
InChIKey: YASSUQGNEXYLNC-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.5, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
InChIKey: MXGJDILSMMVXLA-FSSWDIPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse brain cerebellum MOP incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 597.68, ALogP -1.15, HBA 7, HBD 11, PSA 268.63, QED 0.06
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)COCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: PTJNYVXLFRBJGN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 738.75, ALogP 0.44, HBA 12, HBD 6, PSA 247.87, QED 0.04
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc4cccnc43)[C@H](C)C2)cn1
InChIKey: RYGFAGJTSJALSV-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 531.56, ALogP 4.1, HBA 9, HBD 0, PSA 89.27, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HJAKJZZLQCBSLW-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.48, ALogP 6.16, HBA 7, HBD 3, PSA 98.41, QED 0.21
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(C)cc32)cc1
InChIKey: OMBRCPAADNUBFL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.5, ALogP 5.07, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BVCZJCJOIUJKBF-NRFANRHFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.44, ALogP 4.99, HBA 4, HBD 2, PSA 77.39, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MRQMBNHPCUDXNE-XHFWXOQVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R assessed as increase in ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 20 mins by AlphaLISA assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3235.66
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: SXLUECWAPXFDGD-RKQBMHSKSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Binding affinity to full length recombinant salmonella enterica threonyl-tRNA synthetase assessed as dissociation constant in presence of L-threonine by isothermal titration calorimetry assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 637.52, ALogP 2.69, HBA 8, HBD 5, PSA 168.44, QED 0.18
Compound (SMILES): CN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)cc2C1
InChIKey: XCTHZVUJRUQEGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481R mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 564.65, ALogP 3.01, HBA 11, HBD 2, PSA 121.64, QED 0.33
Compound (SMILES): CC(C)[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: SKMKYCZTOXYGQP-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 565.58, ALogP 2.78, HBA 8, HBD 3, PSA 151.79, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: DICMSESOTHCHTP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.57, ALogP 2.88, HBA 4, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1cc2ccccc2s1
InChIKey: KNOMOFUTFGBVBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 338.86, ALogP 5.27, HBA 2, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c(C)c1
InChIKey: OAKDCYWBXLUPQD-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(F)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: YXVFQNYDVJCUGZ-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 578.63, ALogP 1.82, HBA 11, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2(C)CC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: PPOKAKSETFBBEQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.45, ALogP 3.43, HBA 7, HBD 2, PSA 111.03, QED 0.67
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: AUWUXQSTBMRGEC-PTGPVQHPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length recombinant FLAG-tagged PRMT5 (2 to 637 residues) using histone H2A as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 622.64, ALogP 0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)O)n2)cc1
InChIKey: DBJHDAUCEOBOBM-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.4, ALogP 2.48, HBA 7, HBD 4, PSA 129.13, QED 0.57
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(-c3ccccc3)ccc2C1O
InChIKey: NUTNFGZHQLFKOZ-FOWTUZBSSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 294.35, ALogP 3.73, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)ccc21
InChIKey: STRFQTSPMDQIAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 456.53, ALogP 4.29, HBA 5, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): C#Cc1nc(/C=C/C=C/C(=O)NO)cs1
InChIKey: NHXGMOTURBJIGL-GGWOSOGESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal his6/FLAG-tagged human recombinant HDAC3 (1 to 2383 residues) expressed in Sf9 insect cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 220.25, ALogP 1.2, HBA 4, HBD 2, PSA 62.22, QED 0.26
Compound (SMILES): Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cnn(C(F)F)c4)c3n2)c1
InChIKey: QVTJCZDMWVSVCF-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 416.38, ALogP 4.61, HBA 6, HBD 0, PSA 51.25, QED 0.46
Compound (SMILES): COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIKey: PUWKGIFUJCSXAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.39, ALogP 4.18, HBA 7, HBD 3, PSA 105.07, QED 0.45
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: MVDJPUVLCKJATA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.48, ALogP 4.88, HBA 4, HBD 1, PSA 50.38, QED 0.5
Compound (SMILES): CCc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(S(N)(=O)=O)c1
InChIKey: MFDUTXMPNQGZAQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length wild type LRRK2 transfected in HEK293 cells using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.52, ALogP 4.32, HBA 4, HBD 2, PSA 101.73, QED 0.5
Compound (SMILES): O=C1NCCc2c1cc(-c1ccncc1)n2Cc1ccccc1
InChIKey: SRUDZBMASYXMNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.37, ALogP 2.88, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NC2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOAYYEBHXUOGLH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 372.5, ALogP 3.47, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): COc1c(OCCCCCC(=O)NO)ccc2c1N=C(NC(=O)c1ccccc1)N1CCN=C21
InChIKey: MMPZSLSWQVQLJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 465.51, ALogP 2.63, HBA 8, HBD 3, PSA 124.85, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FJCPWHQOXLNSHQ-ONAGSAGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 2 hrs by scintillation counting method
Measurement: EC50 = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 472.63, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIKey: KDXPYSDMEYVJDW-SSKFGXFMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.99, ALogP 4.79, HBA 8, HBD 1, PSA 113.72, QED 0.43
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NUUDCFZWGUJXPV-LSCFUAHRSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 597.31, ALogP 0.4, HBA 14, HBD 7, PSA 265.14, QED 0.15
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(Nc4ccc(C#N)cc4C#N)cc23)ccn1
InChIKey: NRFXHAGPOFBYHE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.39, ALogP 4.42, HBA 5, HBD 2, PSA 101.18, QED 0.57
Compound (SMILES): CC(C)c1cnc(N2CC(C(=O)N(C)C)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KBEALQIKOQDNNI-ZBLYBZFDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 4126 nM (pChEMBL 5.380000114440918)
Descriptors: MW 522.63, ALogP 3.11, HBA 9, HBD 2, PSA 110.61, QED 0.5
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)cc1F
InChIKey: NMWYMABDXNLKFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccccc1NCCC(=O)c1ccccc1
InChIKey: RHQRHWJMFXACTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1005 nM (pChEMBL 6)
Descriptors: MW 304.37, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(Br)ccc2C1O
InChIKey: GCPGLVNWROVRRR-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.15, ALogP 2.83, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: HUSMWXZHQVTDRU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Binding affinity to human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 Star (DE3) by surface plasmon resonance assay
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 359.31, ALogP 4.23, HBA 4, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC)Cc1ccccc1
InChIKey: CGZGXSZYVAXOGJ-FBMGVBCBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as amount of 4-hydroxyquinoline using kynuramine as a substrate incubated for 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 498.67, ALogP 5.97, HBA 4, HBD 0, PSA 42.01, QED 0.23
Compound (SMILES): COc1cc(Cl)cc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIKey: NCMBMJWVGROMTF-QOKNQOGYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.99, ALogP 2.9, HBA 5, HBD 4, PSA 136.11, QED 0.43
Compound (SMILES): Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)on1
InChIKey: UHPQNSPVZNHDHX-UONOGXRCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. GSK3β catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-15 (5-FAM-KRREILSRRPpSYR-COOH, CPC Scientific, Sunnyvale, Calif.) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Active GSK3β (H350L) was purchased from Upstate/Millipore. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 40 μM ATP (ATP Km=9.43 μM), 0.005% Tween-20, 2 μM FL-Peptide-15, and 0.6 nM GSK3β in 25 mM HEPES buffer at pH 7.5. The assay was initiated with the addition of ATP, following 15 minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 30 minutes at room temperature by the addition of 50 μL of 80 mM EDTA. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 4.86 nM (pChEMBL 8.3100004196167)
Descriptors: MW 401.47, ALogP 3.14, HBA 6, HBD 2, PSA 113.35, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: FNRUPVONTWZCGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to human G9a (913 to 1193 residues) assessed as dissociation constant by isothermal titration calorimetry method
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.67, ALogP 4.52, HBA 7, HBD 2, PSA 78.96, QED 0.35
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cc(C)no3)c2)c(C)n1
InChIKey: BDVSEKHVPXXJRI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.45, ALogP 3.61, HBA 8, HBD 2, PSA 128.47, QED 0.61
Compound (SMILES): CCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: CXRFVRQTMSLWOK-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 2595 nM (pChEMBL 5.590000152587891)
Descriptors: MW 447.52, ALogP 2.85, HBA 7, HBD 2, PSA 86.28, QED 0.62
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)c3ccccc23)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: VGOFJMULWAVDMV-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 875.03, ALogP 5.76, HBA 13, HBD 2, PSA 182.49, QED 0.08
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@H]1F)c(=O)n2C
InChIKey: VHGGSMHLKWIQAF-CZUORRHYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by electrophysiological assay based automated patch clamp method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 393.43, ALogP 2.21, HBA 8, HBD 2, PSA 89.66, QED 0.55
Compound (SMILES): Nc1nc2cc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: LOQNSAZUXOBMAX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in presence of [33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.41, ALogP 0.94, HBA 10, HBD 1, PSA 115.66, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIKey: VBWQPLLCGUWXEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCCCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HJERQRDKWIWHPW-RJVDFBNNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 2097.48
Compound (SMILES): O=C(Cc1cccnc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: ZKQWMHKXJMGVFF-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 324.15