lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: HCJMENULUKECRL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C
InChIKey: NQDGCGNKNJWZHP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GDT tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells preincubated for 1 hr followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 3.5, HBA 4, HBD 0, PSA 20.64, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: MBFRPRCYZAVISU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: HCJMENULUKECRL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: HCJMENULUKECRL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: HCJMENULUKECRL-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): CCN(c1cc2oc(C#N)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GWWPLMJVLCHYQG-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 478.55, ALogP 3.55, HBA 7, HBD 2, PSA 120.59, QED 0.53
Compound (SMILES): CCCC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
InChIKey: ZAJXAJYMOCWUGX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13507
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 513.48, ALogP 5.18, HBA 8, HBD 1, PSA 112.13, QED 0.32
Compound (SMILES): CCN(c1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccoc2c1)C1CCOCC1
InChIKey: QKTOFXPWVLQIMX-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.51, ALogP 3.37, HBA 6, HBD 2, PSA 96.8, QED 0.59
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]12C
InChIKey: AWNCAUIWMWPQMB-WOEDLXMYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA chloride current incubated for 15 to 25 secs by two-electrode voltage clamp assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.58, ALogP 6.93, HBA 5, HBD 1, PSA 112.36, QED 0.11
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: YIDPRJWWYAEHJU-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.54, ALogP 3.98, HBA 5, HBD 2, PSA 87.57, QED 0.61
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]12C
InChIKey: AWNCAUIWMWPQMB-WOEDLXMYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced current by measuring GABA EC50 at 1.4 uM incubated for 15 to 25 secs by two-electrode voltage clamp assay (Rvb = 4.5 uM)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 551.58, ALogP 6.93, HBA 5, HBD 1, PSA 112.36, QED 0.11
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]12C
InChIKey: AWNCAUIWMWPQMB-WOEDLXMYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]muscimol from human GABAA receptor alpha1beta3gamma2 expressed in HEK293 TetR cell membranes after 1 hr by liquid scintillation counting method
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 551.58, ALogP 6.93, HBA 5, HBD 1, PSA 112.36, QED 0.11
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: MBFRPRCYZAVISU-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged human GST-tagged CDK7/CycH/MAT1 (04 to 108 residues) using kinase tracer 236 probe incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): CCN(c1cc2oc(C#N)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GWWPLMJVLCHYQG-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 478.55, ALogP 3.55, HBA 7, HBD 2, PSA 120.59, QED 0.53
Compound (SMILES): CCCC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
InChIKey: ZAJXAJYMOCWUGX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48995
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 513.48, ALogP 5.18, HBA 8, HBD 1, PSA 112.13, QED 0.32
Compound (SMILES): CCN(c1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccoc2c1)C1CCOCC1
InChIKey: QKTOFXPWVLQIMX-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.51, ALogP 3.37, HBA 6, HBD 2, PSA 96.8, QED 0.59
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: YIDPRJWWYAEHJU-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.54, ALogP 3.98, HBA 5, HBD 2, PSA 87.57, QED 0.61
Compound (SMILES): CCN(c1cc2oc(C#N)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GWWPLMJVLCHYQG-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 478.55, ALogP 3.55, HBA 7, HBD 2, PSA 120.59, QED 0.53
Compound (SMILES): CCN(c1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccoc2c1)C1CCOCC1
InChIKey: QKTOFXPWVLQIMX-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.51, ALogP 3.37, HBA 6, HBD 2, PSA 96.8, QED 0.59
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: YIDPRJWWYAEHJU-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.54, ALogP 3.98, HBA 5, HBD 2, PSA 87.57, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)O[C@H]2C(=O)OCC2(C)C)cc1
InChIKey: ULOMOZQWGOVXNO-NSHDSACASA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 248.28, ALogP 2.1, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): COc1cccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)c1
InChIKey: VGMWBFAAPZXVTP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.55, ALogP 4, HBA 7, HBD 0, PSA 73.66, QED 0.61
Compound (SMILES): Cc1cccc(C#CC=C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1
InChIKey: RYONOLMMZJYWEO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.36, ALogP 3.92, HBA 3, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4cnc5ccccc5c4)cc32)c1
InChIKey: YONVDRWHELRNBQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.97, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1ccc2oc(CN)cc(=O)c2c1.Cl
InChIKey: YAWIRTLIJWSONH-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.36, ALogP 0.03, HBA 6, HBD 2, PSA 119.47, QED 0.8
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccncc2)cc1
InChIKey: CZBGORNBMHIXKZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 540.09, ALogP 4.25, HBA 5, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: DPLMSZXNZDXGHI-SRZZPIQSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 633.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.44, ALogP 0.65, HBA 8, HBD 3, PSA 158.35, QED 0.42
Compound (SMILES): O=C1NC(c2ccc(N3CCCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: OSCRHRYASAHIKU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.09, ALogP 6.72, HBA 5, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccccc4Cl)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GUXGJMUTKSMMEK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.01, ALogP 3.26, HBA 9, HBD 1, PSA 104.42, QED 0.39
Compound (SMILES): O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIKey: NKFCUHMOEKHJLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR triple T790M/L858R/C797S mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in cell growth incubated for 72 hrs in presence of 1 ug/ml Cetuximab by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.35, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): NCC1(F)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
InChIKey: YKGUBQDSTHRASN-UHFFFAOYSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.28, ALogP 3.46, HBA 6, HBD 2, PSA 93.95, QED 0.69
Compound (SMILES): CCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NJRQFWNACNUUEY-RLZMAHOWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 384.47, ALogP 2.41, HBA 5, HBD 3, PSA 79.15, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BMDVQGYCVAHMQN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.38, ALogP -0.1, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCN(CC3CCCO3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XKVLCIPQQXSTPF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.47, ALogP 0.45, HBA 8, HBD 1, PSA 100.76, QED 0.67
Compound (SMILES): N#CCC(=O)Nc1nsc(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: VZCGBSAPBTXWAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.17, ALogP 3.36, HBA 5, HBD 1, PSA 78.67, QED 0.94
Compound (SMILES): CN1CCN(CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)CC1=O
InChIKey: SIYBWUIXRCIMGI-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.6, ALogP 2.17, HBA 8, HBD 2, PSA 90.46, QED 0.61
Compound (SMILES): COc1ccc(CNc2cccnc2)cc1-c1cccc(Cl)c1
InChIKey: HMLQGSOASZZTCS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 324.81, ALogP 5.02, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1)C(N)=O
InChIKey: VJQRBLITFCXHHO-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 447.54, ALogP 3.03, HBA 4, HBD 4, PSA 129.97, QED 0.38
Compound (SMILES): COCCNc1c(-c2c[nH]c(C)n2)nc2ccc(C(=O)OC)cn12
InChIKey: TUIVITPWBCEVFY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 329.36, ALogP 1.88, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): CCn1c2ccc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)cc2c2cccc(C)c21
InChIKey: RCRVYFOWDPTKSK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 441.53, ALogP 5.79, HBA 5, HBD 1, PSA 69.28, QED 0.36
Compound (SMILES): Cl.Cl.O=C(CN1CCS(=O)(=O)CC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: UOLGHEFPYJBKJA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 421.56, ALogP 1.75, HBA 6, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1cccc2cc(C(N)=O)c(OC)cc12
InChIKey: HVYXXOWVKHZMEJ-KHIZAZIESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 360.39, ALogP 2.19, HBA 4, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): FC(F)(F)Cc1cc2c(N[C@H]3CC[C@H](CN[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: BWWSOKMEUMJPCJ-WRGRXTPVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 109.35 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.57, ALogP 5.91, HBA 5, HBD 2, PSA 49.84, QED 0.46
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
InChIKey: BDLGZIVHTZDUIG-QSUZGDAKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1833.06
Compound (SMILES): C=Cc1cccc2sc(-c3c(NC(=O)CCNCCOC)sc4c3CCNC4)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VMXAUAOAERJKIG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 442.61, ALogP 3.88, HBA 7, HBD 3, PSA 75.28, QED 0.44
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccccc1
InChIKey: LJWQCFAGZWXLGR-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 501.63, ALogP 5.6, HBA 5, HBD 1, PSA 56.15, QED 0.2
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: NXBGTPKAXWBVDU-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 4371 nM (pChEMBL 5.360000133514404)
Descriptors: MW 357.45, ALogP 1.48, HBA 3, HBD 1, PSA 83.71, QED 0.84
Compound (SMILES): CCOc1ccc(OCC(=O)N(CC(=O)Nc2ccnnc2)C(C)C)cc1
InChIKey: WUQAUYGOLBLGAP-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 372.43, ALogP 2.13, HBA 6, HBD 1, PSA 93.65, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SONXBYYPVLEZOJ-ZOEGOAMBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1821.12
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)n1C
InChIKey: ZTFDVXDTNNWAMT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 461.57, ALogP 3.01, HBA 6, HBD 2, PSA 92.83, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O
InChIKey: SNMQOMNOFVJKTE-FLYKLPPHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1721.16
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1ccnc(C(F)(F)F)c1
InChIKey: HANODUPZYVRIHS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.44, ALogP 3.64, HBA 8, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccc(F)cc2)cc1
InChIKey: AJLMUGVHFFKXAC-MOSHPQCFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 295.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 370.79, ALogP 2.08, HBA 5, HBD 3, PSA 113.65, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2ccc(Br)cc2)n2cnnc2)cc1
InChIKey: KRJKUEKJJRPEPV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta,2beta3H]androstenedione as substrate by liquid scintillation counting method
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 374.2, ALogP 3.42, HBA 6, HBD 0, PSA 77.09, QED 0.51
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WEKBCXABAVCERH-JMCYJIJSSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2918.61
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncncc2c1
InChIKey: WNCVUPSGUKULOZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 5.28, HBA 5, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c(OC)c1
InChIKey: ULWPMMLBROFLBJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.51, ALogP 5.02, HBA 5, HBD 2, PSA 77.41, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(-c3cn4c(-c5ccc(Oc6ccccc6)cc5)cnc4cn3)cn2)CC1
InChIKey: OFGIJWLADFHDFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2132 nM (pChEMBL 5.670000076293945)
Descriptors: MW 462.56, ALogP 5, HBA 7, HBD 0, PSA 58.79, QED 0.37
Compound (SMILES): CC(c1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1
InChIKey: WEGAQZULQDYDAQ-PYMCNQPYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 2.35, HBA 4, HBD 5, PSA 128.3, QED 0.26
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2nn(C(C)C)cc12
InChIKey: WFTXZGRJBDEXSD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-VUOLKEHKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed i HEK293 cell membranes assessed as reduction in [14C]-alpha-methyl glucopyranoside uptake incubated for 4 hrs by topcount method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2c(Cl)cccc2Cl)ccc1Oc1cccc(Cl)c1
InChIKey: APMQUMCNTBOSHY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.78, ALogP 5.27, HBA 4, HBD 2, PSA 98.49, QED 0.5
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(O)(CC(F)(F)F)CC(F)(F)F)c3cc(N)ccc23)c1
InChIKey: KOSKOBJAUSNZDH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.46, ALogP 5.16, HBA 4, HBD 3, PSA 77.2, QED 0.26
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: BLDCWEIZHXYOIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 36.78 nM (pChEMBL 7.429999828338623)
Descriptors: MW 605.38, ALogP 3, HBA 12, HBD 2, PSA 168.45, QED 0.13
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2cccc(Br)c2)N=C1N
InChIKey: JJAICPQAWSIWNG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.21, ALogP 2.48, HBA 3, HBD 1, PSA 58.69, QED 0.91
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2[nH]1
InChIKey: RBQBLZGVSOTELN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 295.39, ALogP 3.26, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1[C@]1(O)CC[C@H](C(=O)N(C)C[C@H](C)O)CC1
InChIKey: QTXKYEVXRPIQGC-BUGZRNDGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 574.64, ALogP 5.36, HBA 7, HBD 3, PSA 107.81, QED 0.33
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(Cl)c(Cl)c3)nc12
InChIKey: YRIPSXMUDOIREQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.23, ALogP 3.34, HBA 6, HBD 0, PSA 65.6, QED 0.65
Compound (SMILES): Cc1ccc(C)c(OCCCc2ccc(C3=C(C(=O)N(Cc4ccccc4Cl)C4CC4)CNCC3)cc2)c1C
InChIKey: NKVSZVMPRJIPTK-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.15, ALogP 7.21, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OS(=O)(=O)[O-])[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N3CCCC3)CC[C@@H]12.[Na+]
InChIKey: UBORLHXTUNPGGO-RKDIHDQDSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.78, ALogP 5.5, HBA 5, HBD 1, PSA 93.14, QED 0.43
Compound (SMILES): NCc1ccc(S(=O)(=O)Cc2ccccc2)s1
InChIKey: RQFDYTYGIXKANU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins by luminescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 267.37, ALogP 2.18, HBA 4, HBD 1, PSA 60.16, QED 0.92
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1
InChIKey: YLNSXBBPUMWCAE-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate after 15 mins by Amplex Red dye-based fluorometric method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 276.79, ALogP 4.86, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): FC(F)(F)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIKey: DCKQCZSGFVXJQD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(F)c2)cc1
InChIKey: GCDFMPTWTFKPSM-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 506.6, ALogP 1.63, HBA 5, HBD 4, PSA 133.47, QED 0.36
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](NCc5cccc(F)c5)CC4)cc3n2)cc1Cl
InChIKey: YXSJXWSAYXCPMF-OYRHEFFESA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 509.03, ALogP 6.32, HBA 6, HBD 2, PSA 59.82, QED 0.29
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(CO)O[C@H]2O[C@H](CO)[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIKey: YHWGGPCMEOSBEI-KADYMUIFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Competitive inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 666.63, ALogP -1.24, HBA 16, HBD 6, PSA 229.36, QED 0.11
Compound (SMILES): C[C@@H](NC(=O)c1cc2c(Cl)cc(N3CCN(C)CC3)cc2n1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: KJXDDKNZKJHKDW-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 533.05, ALogP 2.93, HBA 7, HBD 2, PSA 111.95, QED 0.48
Compound (SMILES): COc1ccccc1-c1cc(CN2C(=O)c3ccccc3S2(=O)=O)on1
InChIKey: OOAQTGMDIZUXLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.39, ALogP 2.69, HBA 6, HBD 0, PSA 89.71, QED 0.7
Compound (SMILES): COc1ccc(-c2c(Nc3ccon3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: KANINHMPTUKOMA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.51, ALogP 5.76, HBA 7, HBD 2, PSA 97.45, QED 0.32
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2ccncc2)cc1Cl
InChIKey: GSNZPZDSMBVGPU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.21, ALogP 5.5, HBA 3, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1
InChIKey: AMSUHYUVOVCWTP-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin)
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 438.49, ALogP 5.68, HBA 6, HBD 1, PSA 94.04, QED 0.38
Compound (SMILES): O=C(Nc1cnoc1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: NZLDGMWLGOUOQE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.3, ALogP 2.64, HBA 6, HBD 1, PSA 85.32, QED 0.63
Compound (SMILES): CN1C(=O)NS(=O)(=O)c2ccccc21
InChIKey: RQCMUVKZNMGOOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3406 nM (pChEMBL 5.46999979019165)
Descriptors: MW 212.23, ALogP 0.53, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(C)(C)C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: CSOOXMLPHMLROL-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 515.61, ALogP 3.94, HBA 6, HBD 4, PSA 149.18, QED 0.09
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N(CC(=O)O)S(C)(=O)=O)cc1
InChIKey: XHZGKYOJOMKGQQ-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.52, ALogP 2.43, HBA 6, HBD 2, PSA 121.6, QED 0.54
Compound (SMILES): N#Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c1
InChIKey: WODGLTBPVGPLJK-HWAANXBSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 481.49, ALogP 0.25, HBA 12, HBD 3, PSA 192.26, QED 0.44