lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)c(Cl)c1
InChIKey: JWOWCQJKTNINSG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.81, ALogP 4.41, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCNNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OC)ccc32)cc1
InChIKey: AIUPOKYBQOXKTF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged full length human recombinant HDAC6 (1 to 1215 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 2.53, HBA 6, HBD 2, PSA 89.43, QED 0.48
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3ccccn3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: TZTNBFMQHSAMES-MDZDMXLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.47, ALogP 5.95, HBA 5, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2OCc2ccccc2)cc1
InChIKey: HJVIKDDOYTVVEJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.37, ALogP 5.58, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccccn2)C(=O)c2ccccc21
InChIKey: IAFPWTPVYTVQKA-GXDHUFHOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 279.3, ALogP 2.58, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cn1nc(N)c2cccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIKey: MGKQCLLYFPOKTN-BDTNDASRSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV-1 NL4-3 monomeric capsid protein
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 643.57, ALogP 6.02, HBA 7, HBD 2, PSA 103.65, QED 0.21
Compound (SMILES): COC(=O)C1CN(Cc2c(OC)cc(-n3ncc4c(-c5cccc(-c6ccc(CNC[C@@H]7CCC(=O)N7)c(OC)n6)c5Cl)cccc43)cc2OC)C1
InChIKey: ZPGCAJTVSCHYIH-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 725.25, ALogP 5.41, HBA 11, HBD 2, PSA 129.07, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OCCCCCC(=O)NO)cc2)cc(OC)c1OC
InChIKey: WUIRYYSEWMNWIP-MDWZMJQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 443.5, ALogP 4.05, HBA 7, HBD 2, PSA 103.32, QED 0.16
Compound (SMILES): O=C(NO)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3[nH]1)C2
InChIKey: CSPSXNPSWROICV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.25, ALogP 3.79, HBA 3, HBD 3, PSA 85.43, QED 0.45
Compound (SMILES): CC(=O)N1CC[C@@](C)(c2ccccc2)c2cc(NC(=O)CCc3cccc(C(F)(F)F)c3)ccc21
InChIKey: IOEFWCOWBKDSQX-MHZLTWQESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Inhibition of human TSH receptor expressed in CHO cells assessed as reduction in intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.53, ALogP 6.34, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): COc1ccc(NCc2cccn2-c2nn3ccnc3s2)c(OC)c1
InChIKey: QHTQFHGFGXWCJC-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 355.42, ALogP 3.21, HBA 8, HBD 1, PSA 65.61, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XGLJAZSENHQQFS-PUQAZJADSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1874.16
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(C)s2)cc1OC
InChIKey: POTKPPHHQFJQGZ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.4, ALogP 2.91, HBA 7, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3ccccc3C#N)cc(C(F)(F)F)c2)cn1
InChIKey: XJAOTBJWWXWSDY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.36, ALogP 4.25, HBA 4, HBD 1, PSA 70.71, QED 0.73
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccccc3)cc(C(F)(F)F)c2)cn1
InChIKey: SQJSKIXMQGHTHI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.32, ALogP 4.45, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccncc2)C(=O)c2ccccc21
InChIKey: JIXRYHZIXPJONO-XNTDXEJSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 279.3, ALogP 2.58, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCNC(C)C)nn12
InChIKey: FWEAPVSZAHZTHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-G810R mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 633.72, ALogP 4.83, HBA 8, HBD 2, PSA 87.03, QED 0.2
Compound (SMILES): O=C(O)/C=C/Cc1cccc2c1OC(c1ccsc1)CC2=O
InChIKey: DJUMLBLXPJQEGW-QHHAFSJGSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.36, ALogP 3.64, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): COc1cc2nc(C#N)nc(N3CCN(C)CC3)c2cc1OC
InChIKey: ONOLYLSLISVTAP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 4296 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.36, ALogP 1.27, HBA 7, HBD 0, PSA 74.51, QED 0.84
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(O)C1
InChIKey: JDSXFZIDSSGYSM-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 697.24, ALogP 5.37, HBA 10, HBD 3, PSA 123, QED 0.16
Compound (SMILES): O=C(O)c1ccnc(NCCCO)c1
InChIKey: FWYOTGNTHMHGFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Binding affinity to N-terminal His-6-tagged human KDM4D catalytic domain (1 to 342 residues) assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 55900 nM (pChEMBL 4.25)
Descriptors: MW 196.21, ALogP 0.57, HBA 4, HBD 3, PSA 82.45, QED 0.6
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(C)nc23)cc1F
InChIKey: XVAGDMXSKHFHKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 454.53, ALogP 4.18, HBA 7, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): CCc1nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(C)cc2c2nncn12
InChIKey: LVORNRJDCBUQRR-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human MDA-MB-453 cells using PIP2 as substrate pre-incubated for 15 mins followed by substrate addition and measured for 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.87, ALogP 4.07, HBA 7, HBD 2, PSA 105.3, QED 0.48
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCCN1Cc1cccc(-c2ncccn2)c1
InChIKey: LVFDHINOEJGHTJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 420.52, ALogP 5.07, HBA 4, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4nccs4)c3Cl)cn2)CC1.Cl
InChIKey: YOPSGOHRBQTBJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 461.02, ALogP 4.31, HBA 8, HBD 2, PSA 97.03, QED 0.59
Compound (SMILES): CO[C@@H]1CCN(c2cc(-n3ncc4ccc([C@]5(C)CC56CC6)cc43)ncn2)C1
InChIKey: PJYWIMRIBDTXII-UTKZUKDTSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in human SH-SY5Y cells assessed as LRRK2 pSer935 phosphorylation incubated for 90 mins
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 375.48, ALogP 3.48, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(N)n(C(=O)c3ccc4[nH]cnc4c3)n2)cn1
InChIKey: OOTGWOMFLPKXSB-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of recombinant human semen PSA using Mu-HSSKLQAMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 334.34, ALogP 2.1, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccc(Cc3ccccc3)cc2)C(=O)c2ccccc21
InChIKey: YRBUKPPKOLCZCL-XQNSMLJCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.44, ALogP 4.78, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Nc1nc(N2CCN(C(=O)C3(N)CCCC3)CC2)cnc1Sc1ccnc(N)c1Cl
InChIKey: WPFWBFIKFDOXEN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.98, ALogP 1.76, HBA 9, HBD 3, PSA 140.28, QED 0.64
Compound (SMILES): COc1cccc(Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ncc2C)c1
InChIKey: NKRWVHJBZMYDSG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 492.58, ALogP 5.07, HBA 8, HBD 5, PSA 137.5, QED 0.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: LOHRXNMIXRRVJH-DUUIKECUSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1793.95
Compound (SMILES): COc1cc(CN2[C@H]3c4ccccc4OC[C@H]3CN2C(=O)C2CCCCC2)cc(OC)c1
InChIKey: UIMLCHHUJFOQBT-CJFMBICVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 436.55, ALogP 4.59, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): O=C(CSc1nnc(CCn2c3ccccc3c3ccccc32)o1)Nc1ccc(Cl)cc1Cl
InChIKey: FKTIZFZHEFMLFX-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: IC50 = 94330 nM (pChEMBL 4.03000020980835)
Descriptors: MW 497.41, ALogP 6.46, HBA 6, HBD 1, PSA 72.95, QED 0.26
Compound (SMILES): Cn1c(=O)oc2cc(CCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)ccc21
InChIKey: BZEKHCOVJMKBRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.47, ALogP 2.34, HBA 7, HBD 1, PSA 97.85, QED 0.53
Compound (SMILES): CCOc1ccc(N/C=C2\C(=O)c3ccccc3N2C(C)=O)cc1
InChIKey: DGSCHSZEDMPABR-LDADJPATSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.36, ALogP 3.59, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(-c2ccncc2)nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIKey: YMPTURDWUXHVFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase incubated for 1 hr in presence of biotin-dUTP by ELISA
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 569.69, ALogP 4.54, HBA 9, HBD 2, PSA 147.12, QED 0.31
Compound (SMILES): COc1cc(/C=C/C#N)ccc1OCCOc1ccc(/C=C/C#N)cc1OC
InChIKey: WLONVWTXHJVWLV-GGWOSOGESA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using IPP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 3216 nM (pChEMBL 5.489999771118164)
Descriptors: MW 376.41, ALogP 4.24, HBA 6, HBD 0, PSA 84.5, QED 0.48
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3[C@@H]3C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: BCRNBNKOOHGSPY-GZODMWGESA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1F
InChIKey: HDIQGEZGNNMRRN-HBNGBVNPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 550.61, ALogP 6.4, HBA 7, HBD 0, PSA 82.62, QED 0.28
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(-c2cncnc2)nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIKey: QVEXBFWPQNYHAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase incubated for 1 hr in presence of biotin-dUTP by ELISA
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 570.68, ALogP 3.94, HBA 10, HBD 2, PSA 160.01, QED 0.32
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3ccc(Cl)cc3)cc(C(F)(F)F)c2)cn1
InChIKey: OJZQERGPZAIWGK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.8, ALogP 5.03, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1F
InChIKey: XFBOOHCJLJFJPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.5, ALogP 3.87, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cn2cc(C)nc12
InChIKey: CUYPHRUQUWNFQH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 571.61, ALogP 3.01, HBA 8, HBD 3, PSA 143.95, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C(C)C)cc3)cnc2NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: VMUMVAZBDIDGON-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 467.57, ALogP 6.28, HBA 5, HBD 3, PSA 83.48, QED 0.21
Compound (SMILES): CCc1nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(C)cc2c2nc(C)cn12
InChIKey: LRDYRUPHMWQEIF-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human MDA-MB-453 cells using PIP2 as substrate pre-incubated for 15 mins followed by substrate addition and measured for 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 423.9, ALogP 4.98, HBA 6, HBD 2, PSA 92.41, QED 0.44
Compound (SMILES): CC(C)CCNC1CNc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIKey: HZALVWNZBKXRAP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.45, ALogP 0.68, HBA 6, HBD 4, PSA 110.77, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3ccc4c(c3)OCO4)ncc2c1O
InChIKey: SKECQGFEGAUWSD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 295.29, ALogP 3.34, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): Cn1cc(-n2ncc3cc(Cl)c(C4CCN(C5(C)COC5)CC4)cc32)cn1
InChIKey: HDGFAMFACDRMNM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.9, ALogP 3.38, HBA 6, HBD 0, PSA 48.11, QED 0.69
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: QGUHHEJDRQEANN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 327.39, ALogP 2.02, HBA 7, HBD 1, PSA 83.3, QED 0.92
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)cc1)CC2=O
InChIKey: KYFBXCHUXFKMGQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(C(F)(F)F)cc3)c2=O)CC1)c1ccccc1
InChIKey: ALALLYPUTJNJNC-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 738.9 nM (pChEMBL 6.130000114440918)
Descriptors: MW 538.57, ALogP 4.75, HBA 6, HBD 1, PSA 80.36, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(CCn3c4ccccc4c4ccccc43)o2)c([N+](=O)[O-])c1
InChIKey: NRFFUXCDXLJYHI-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: IC50 = 54640 nM (pChEMBL 4.260000228881836)
Descriptors: MW 487.54, ALogP 5.37, HBA 8, HBD 1, PSA 116.09, QED 0.18
Compound (SMILES): COc1ncc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1Cl
InChIKey: JDYFUWQEZLNYFW-ACYIZFCASA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 568.05, ALogP 6.31, HBA 8, HBD 0, PSA 95.51, QED 0.27
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(C)s2)cc1OC
InChIKey: HZAQPWTTWYOETI-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.41, ALogP 3.27, HBA 7, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): COc1ccc2cc(-c3ccc(F)cc3)ncc2c1OC
InChIKey: NVENYTLPDNXSDG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 42620 nM (pChEMBL 4.369999885559082)
Descriptors: MW 283.3, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): CC1CCN=C(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)N1
InChIKey: ZQCMFHAFPWWDAP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity to PTPN2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.37, ALogP -0.14, HBA 7, HBD 4, PSA 123.13, QED 0.58
Compound (SMILES): COc1ccc(OCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1
InChIKey: PVXBGRLIQQBYSY-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 415.52, ALogP 2.68, HBA 9, HBD 0, PSA 64.88, QED 0.59
Compound (SMILES): NS(=O)(=O)NC1CCN(c2ccc(F)cc2NC(=O)c2cn3ccnc3c(-c3c(F)cccc3F)n2)CC1
InChIKey: YWPZMGVOFCOLGC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 545.55, ALogP 2.83, HBA 7, HBD 3, PSA 134.72, QED 0.34
Compound (SMILES): C/C(=C\Cc1cccc2c1OC(c1cccs1)CC2=O)C(=O)O
InChIKey: ZRNKZXCUMOHKFS-YRNVUSSQSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 328.39, ALogP 4.03, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)cn1
InChIKey: YTTZROSOQXQHTG-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 417.4 nM (pChEMBL 6.380000114440918)
Descriptors: MW 501.59, ALogP 3.14, HBA 8, HBD 1, PSA 102.48, QED 0.42
Compound (SMILES): C/C(=C\Cc1cccc2c1OC(c1ccsc1)CC2=O)C(=O)O
InChIKey: SZUVOGVKAUAERG-VZUCSPMQSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 transfected in HEK293 cells by measuring 14C-uric acid uptake preincubated for 30 mins followed by 14--uric acid addition and measured after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.39, ALogP 4.03, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)n3cccc43)CC2)c(C)n1
InChIKey: GCYAKZZBZIDGIO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal human PARP1
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 430.51, ALogP 2.17, HBA 6, HBD 2, PSA 85.74, QED 0.52
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: OWVCUHCCLAHPEK-NTKDMRAZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.51, ALogP 3.64, HBA 7, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): COc1ccc(OC)c(N/C=C2\C(=O)c3ccccc3N2C(C)=O)c1
InChIKey: DDBUCNIDCJDVRD-GZTJUZNOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 338.36, ALogP 3.21, HBA 5, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): CCN(CCF)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VPOYDTCUIXGJSJ-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5-HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 341.43, ALogP 2.86, HBA 2, HBD 1, PSA 39.34, QED 0.93
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3cn(CC(=O)N4CCOCC4)nn3)CC2)n1
InChIKey: KWDOBCCPAGGZPM-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 557.66, ALogP 2.95, HBA 11, HBD 1, PSA 134.32, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PHNSFIREYVDKIZ-JOLKCJJASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 759.97, ALogP 7.64, HBA 8, HBD 3, PSA 168.84, QED 0.1
Compound (SMILES): COc1ccc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2c1
InChIKey: BDXVCKAXKWPDSL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 325.42, ALogP 2.79, HBA 6, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2C1CCOCC1
InChIKey: LTWLWMYSVOTFLY-URXFXBBRSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 510.52, ALogP 5.75, HBA 6, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NS(C)(=O)=O)C(=O)N[C@H](C)C(=O)NCCCCNC(=N)N
InChIKey: FIXAMEPEBHZTSN-RPBOFIJWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of C-terminal His-tagged SIRT2 (50 to 356 residues) (unknown origin) using Ac-Glu-Thr-Asp-Lys(Myr)-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 633.97, ALogP 3.58, HBA 6, HBD 7, PSA 178.3, QED 0.03
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1)c1ccccc1
InChIKey: YNSXNDKRKSAAFS-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.57, ALogP 3.73, HBA 6, HBD 1, PSA 80.36, QED 0.47
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(C(F)(F)F)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: ULSNRMQJSCKPSI-BYHUZDBLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 605.03, ALogP 7.93, HBA 6, HBD 0, PSA 73.39, QED 0.22
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccc(OC(F)(F)F)cc2)C(=O)c2ccccc21
InChIKey: YHVZNQQOSPXWDH-MHWRWJLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 362.31, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3cn(Cc4ccc(B(O)O)cc4)nn3)CC2)n1
InChIKey: MNRQVEBHOZWNLO-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation incubated for 2 hrs in presence of template and viral nucleotides by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 564.46
Compound (SMILES): CCCCOc1cc(C(=O)Nc2cc(-n3cnc4ccccc43)cc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: GDJICGLBGXOHEB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.51, ALogP 7.02, HBA 5, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): FC(F)Oc1ccc(-c2ccncc2)c2cn(C3CC3)nc12
InChIKey: MXBDNDDVRLOVIH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.3, ALogP 4.03, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): O=C1CCC(N2Cc3cccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: YEKKEZIYLYXSAP-UOZFTJLZSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): COc1ccc(OCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1
InChIKey: QULBKXLYYYEPEJ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 385.49, ALogP 2.67, HBA 8, HBD 0, PSA 55.65, QED 0.65
Compound (SMILES): C#CCN(Cc1nc(-c2ccccc2)oc1C)C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIKey: TVSIRHNEOYJJMI-XSGOHMFISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR incubated for 15 mins in presence of NADPH
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.52, ALogP 5.16, HBA 3, HBD 0, PSA 29.27, QED 0.69
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cc1COc1c(C)cccc1C
InChIKey: ODFGSMOTQLYMHU-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.58, ALogP 6.05, HBA 5, HBD 1, PSA 63.69, QED 0.35
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cccc4ccccc34)cc(C(F)(F)F)c2)cn1
InChIKey: ZOMQFRROCVVKEM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 395.38, ALogP 5.61, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): Cc1n[nH]c(Nc2ccc3c(c2)OCO3)nc1=O
InChIKey: BRRGQTSRKFFKNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of full-length human recombinant Fyn using Poly(Glu4, Tyr1) as substrate measured for 60 mins by Kinase-Glo reagent based analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 246.23, ALogP 0.95, HBA 6, HBD 2, PSA 89.13, QED 0.82
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccncc3)c2=O)CC1)c1ccccc1
InChIKey: NUYJWWRHBFFPOD-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 1144.5 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.56, ALogP 3.13, HBA 7, HBD 1, PSA 93.25, QED 0.47
Compound (SMILES): COc1cc(-c2cccc(-c3ccc(/C=C/C(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: ZHXJNSYWNDIGKZ-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 406.44, ALogP 3.96, HBA 6, HBD 2, PSA 89.91, QED 0.35
Compound (SMILES): Cc1nc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)cs1
InChIKey: BOMYQKRMCGRZSK-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in human SH-SY5Y cells assessed as LRRK2 pSer935 phosphorylation incubated for 90 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.39, ALogP 3.74, HBA 5, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): CC(C)c1cc(-c2onc(C(N)=O)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: XFZZUXJALSECMK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin)
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.5, ALogP 3.47, HBA 7, HBD 3, PSA 122.05, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OMPQXJMNTGBBSC-VGOBDKFISA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1841.05
Compound (SMILES): CC1(N2CCC(c3cc4c(cnn4-c4cnn(C5CC5)c4)cc3Cl)CC2)COC1
InChIKey: KOGPQINACYFZMH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 411.94, ALogP 4.18, HBA 6, HBD 0, PSA 48.11, QED 0.65
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CXXDUJSWFITYLP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal 6His-tagged recombinant PKM2 (unknown origin) extracted from Escherichia coli BL21 incubated for 30 mins by by pyruvate kinase assay
Measurement: AC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 574.5, ALogP 4.62, HBA 6, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(N(C)C)s2)cc1OC
InChIKey: JISRUGOXLYGWOR-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.46, ALogP 3.02, HBA 8, HBD 1, PSA 64.44, QED 0.7
Compound (SMILES): COc1ccc(-c2cn(CCCCCC(=O)NO)c(C)c2C(C)=O)cc1
InChIKey: NMNQNRGBYOMHQL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells incubated for 72 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.44, ALogP 3.74, HBA 5, HBD 2, PSA 80.56, QED 0.31
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c[nH]c2ccccc12)NC1CCCC1
InChIKey: KGUDHGLURVRSGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.5, ALogP 2.99, HBA 4, HBD 4, PSA 114.53, QED 0.34
Compound (SMILES): COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)ccnc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: ZDWUUJGSIVQGBS-DQEYMECFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): CCN(CC)c1nnc(-n2cccc2C(=O)Nc2ccc(OC)c(OC)c2)s1
InChIKey: LHNQHNCUUZDOPW-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 401.49, ALogP 3.44, HBA 8, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): CN1C[C@H]2CN(C(=O)C3CCCCC3)N(Cc3cccc(-c4ncccn4)c3)[C@H]2c2ccccc21
InChIKey: KMLLBECGTRIHGC-RPLLCQBOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.62, ALogP 5.09, HBA 5, HBD 0, PSA 52.57, QED 0.53
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SDYNHHCBRBSKGE-ZGQIYWAASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 791.07, ALogP 9.4, HBA 6, HBD 3, PSA 125.7, QED 0.12
Compound (SMILES): Cl.c1ccc2c(c1)nnn2CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UFMLXCNESJKXFY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha 1A adrenoceptor extracted from CHO cell membrane incubated for 60 mins by radioligand binding assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 392.53, ALogP 3.64, HBA 7, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3CCc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: JPORFXWIBQIBLN-SQJMNOBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 468.54, ALogP 4.19, HBA 6, HBD 0, PSA 67.15, QED 0.45