lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NZMAVPMPPORZNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by Ambit kinase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 312.33, ALogP 2.09, HBA 5, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3gamma2 expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NZMAVPMPPORZNT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) by Ambit kinase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 312.33, ALogP 2.09, HBA 5, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18506
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NZMAVPMPPORZNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Ambit kinase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 312.33, ALogP 2.09, HBA 5, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NZMAVPMPPORZNT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.33, ALogP 2.09, HBA 5, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NZMAVPMPPORZNT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 312.33, ALogP 2.09, HBA 5, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NZMAVPMPPORZNT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 312.33, ALogP 2.09, HBA 5, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha1beta3gamma2 expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NZMAVPMPPORZNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 2.09, HBA 5, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha1beta3delta expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P28471
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha4beta3 expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha4beta3delta expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha6beta3 expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha6beta3gamma2 expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha6beta3delta expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3 expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3gamma2 expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha1beta3gamma2 expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha1beta3delta expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P28471
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha4beta3delta expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha6beta3gamma2 expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Modulation of rat eGFP-fused GABA-A receptor alpha6beta3delta expressed in HEK293 cells in presence of GABA by patch-clamp assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3gamma2 expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C(=O)O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: RVUASRCHGWIFKR-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 639.65, ALogP 4.25, HBA 8, HBD 2, PSA 113.8, QED 0.26
Compound (SMILES): O=C1NCc2ccccc2[C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]12Cc1ccccc1
InChIKey: OUTRPXVQLCLHNP-IGKIAQTJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.52, ALogP 3.58, HBA 5, HBD 2, PSA 80.15, QED 0.55
Compound (SMILES): O=C1N/C(=N/c2cccc3ccccc23)S/C1=C1\C(=O)Nc2ccc(Br)cc21
InChIKey: QYFOETBWCJXBPR-ZCXUNETKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 450.32, ALogP 4.82, HBA 4, HBD 2, PSA 70.56, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1cccc([N+](=O)[O-])c1)CC2
InChIKey: ZWWIUKUIUNUNMN-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 654.68, ALogP 6.25, HBA 9, HBD 0, PSA 146.75, QED 0.16
Compound (SMILES): CCN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: BADALEVDXACSLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.51, ALogP 2.58, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3C)C(C)C2)cc1Cl
InChIKey: OFDMCTREFVQJJO-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.88, ALogP 4.3, HBA 4, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): C[C@@H](Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FKFBPBIKLNMVHO-OAHLLOKOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged HDAC1 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 3, PSA 67.15, QED 0.59
Compound (SMILES): O=S(=O)(F)/C=C/C=C/c1ccc(/C=C/S(=O)(=O)F)cc1
InChIKey: QPDWRHQAQQPZOW-UMIFVPQPSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 320.34, ALogP 2.78, HBA 4, HBD 0, PSA 68.28, QED 0.62
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(N)S1
InChIKey: XCTPNVXKKHOANI-BBRMVZONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.4, ALogP 3.98, HBA 5, HBD 1, PSA 64.41, QED 0.9
Compound (SMILES): CCOC(=O)N1CC2(CC(=CC#Cc3cccc(C)n3)C2)C1
InChIKey: YNPRRNZDLRQOKC-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 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 296.37, ALogP 2.92, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl
InChIKey: BPUIUQITTAGCTK-UHFFFAOYSA-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 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 558.12, ALogP 5.49, HBA 8, HBD 1, PSA 80.57, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)c1cccc(C(=O)NC2CCN(C#N)C2)n1
InChIKey: MURCJUZFRZIJMS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay/Biochemical Fluorescence Intensity Assay: USP30 Biochemical Fluorescence Intensity Kinetic Assay.Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. USP30 CD (Boston Biochem E-582 or 57-517, #64-0057-050 Ubiquigent) was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0, 0.0005, 0.001, 0.005, and 0.01 μl/well. Buffer was optimised for optimal temperature, pH, reducing agent, salts, time of incubation, and detergent. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555, Boston Biochem) at a final concentration of 100 nM. Reactions were incubated at room temperature and read every 2 min for 120 min. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 487 nm; λ Emission 535 nm.USP30 Biochemical Fluorescence Intensity IC50 AssayDilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; 2 Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 335.41, ALogP 2, HBA 5, HBD 1, PSA 72.26, QED 0.85
Compound (SMILES): C#CCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: NSBCCFMDGXFNSZ-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.44, ALogP -2.03, HBA 12, HBD 4, PSA 188.7, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCCC(=O)N[C@H](CCCCN)C(=O)O
InChIKey: CUXKRLFEYYLEMY-OWNWZXBYSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1914.21
Compound (SMILES): O=C(Cc1cccnc1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: APHKDLBPPPYVQT-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.48, ALogP 3.66, HBA 4, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)c1ccc2ccccc2c1
InChIKey: IXYNMUIKOXHOJW-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 317.34, ALogP 3.45, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): CN(Cc1cc(-c2ccccc2)[nH]n1)C(=O)C=C1CCN(C#N)C1
InChIKey: SXUXAPIBZPBPIP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 2.15, HBA 4, HBD 1, PSA 76.02, QED 0.69
Compound (SMILES): O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BTKOOIBEUCDFCI-FEUWHGEDSA-G
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 12390 nM (pChEMBL 4.909999847412109)
Descriptors: MW 1039.91
Compound (SMILES): CNc1ncc2cc(-c3ccc4sc(-c5c(NC(=O)CCNCCOC)sc6c5CCNC6)nc4c3)ccc2n1
InChIKey: SDYUIVJDFLQHCY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.75, ALogP 4.89, HBA 10, HBD 4, PSA 113.09, QED 0.17
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: CXYKKRIHKIEDDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.38, ALogP 3.18, HBA 6, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(F)c4F)C3=O)ccc2N1
InChIKey: QPHOIJVKSLPKNH-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 433.39, ALogP 1.77, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CCN(C)C(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
InChIKey: NVEKHYPVMGLKLG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.54, ALogP 4.1, HBA 6, HBD 1, PSA 101.47, QED 0.42
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3cncc(F)c3)CC2)CC1)c1cc(C2CC2)on1
InChIKey: UYQWUOCIHQQOML-CYWCHRQTSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 519.64, ALogP 2.96, HBA 7, HBD 2, PSA 117.43, QED 0.52
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(C(=O)NC5CCCCC5)CC4)cc3n2)cc1Cl
InChIKey: DLUSPNXUQIXQML-UHFFFAOYSA-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 497.04, ALogP 5.34, HBA 6, HBD 1, PSA 68.1, QED 0.5
Compound (SMILES): CNC(=O)c1cnc(NC(C)C)c(N2CCC([C@@H](F)c3ccc(F)cc3F)CC2)n1
InChIKey: DJYGHIQUHQRKOQ-GOSISDBHSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.47, ALogP 3.86, HBA 5, HBD 2, PSA 70.15, QED 0.74
Compound (SMILES): C=Cc1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: NJCOMIGVIDNVQG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 262.27, ALogP 2.2, HBA 4, HBD 1, PSA 73.95, QED 0.77
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C)NC2
InChIKey: BCROKGFCTYMFLN-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 343.48, ALogP 4.02, HBA 5, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C5CC5)c4n3)cc2)CC1
InChIKey: PUGODERXIRVRTM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 521.45, ALogP 5.6, HBA 7, HBD 1, PSA 66.29, QED 0.37
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccc(=O)[nH]c1
InChIKey: MWCKXDDCNSVXSP-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 420.32, ALogP 4.92, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): Oc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2cccc(Br)c2)cs1
InChIKey: WOKOJJHCUBJDAX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 16240 nM (pChEMBL 4.789999961853027)
Descriptors: MW 494.39, ALogP 6.77, HBA 5, HBD 1, PSA 48.72, QED 0.34
Compound (SMILES): COc1cc(C#N)ccc1NCc1cc2cc(Cl)ccc2[nH]c1=O
InChIKey: HCZKGKHYRPTOOB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 77.91, QED 0.76
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4C[C@H]5CC[C@@H](C4)N5CC4CCCC4)cc3n2)cc1Cl
InChIKey: KCTIUSURMYWPPZ-KOUNCHBCSA-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 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 495.07, ALogP 6.27, HBA 6, HBD 1, PSA 51.03, QED 0.42
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](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BEXRSROEKCWHQQ-AQPRMDFBSA-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 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 2932.6
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)c(C)c2)cc2[nH]ncc12
InChIKey: MENIERHNRDOWRQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): CCCCCC1CCN2c3c1cc(C(=O)O)cc3C1C=CCC1C2c1ccc(Br)cc1
InChIKey: SATVLVYEJAZVPV-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 480.45, ALogP 7.44, HBA 2, HBD 1, PSA 40.54, QED 0.35
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)cc1
InChIKey: NIYJGHRSFITDCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 524.52, ALogP 7.87, HBA 5, HBD 1, PSA 37.39, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OVKACQBTHNEPTI-MWULAXJTSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2270.71
Compound (SMILES): Cc1cc(CC(C)C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: WJXAWDVYNJCMQB-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 < 10 nM (pChEMBL 8)
Descriptors: MW 583.78, ALogP 5.33, HBA 7, HBD 2, PSA 99.15, QED 0.28
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nnc(-c4cccc(Cl)c4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WRRBWWWTIQJYIS-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.93, ALogP 2.18, HBA 10, HBD 1, PSA 130.45, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)ccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: LZQZNFCYICMVKC-UHFFFAOYSA-N
Target: Protein max (SINGLE PROTEIN), Homo sapiens
UniProt: P61244
Assay: Inhibition of His6-tagged Max (160 amino acids) (unknown origin) assessed as reduction in Max/Max homodimer formation assessed as reduction in Max/Max/DNA ternary complex formation using fluorescently-tagged (FAM) E-Box-containing double-stranded oligonucleotide at by EMSA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.36, ALogP 4.55, HBA 7, HBD 2, PSA 131.39, QED 0.37
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3CCOC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: OFAQRKNBHQPFMM-HSZRJFAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.56, ALogP 2.4, HBA 5, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)[C@H](C)N3CCN(C)CC3)cccc12
InChIKey: IMKONRLYDLGQAV-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.57, ALogP 2.86, HBA 6, HBD 3, PSA 106.25, QED 0.52
Compound (SMILES): CCOC(=O)c1csc([C@H]2[C@@H](COC)C[C@@](CC(C)C)(C(=O)O)N2C(=O)c2ccc(C(C)(C)C)c(OC)c2)n1
InChIKey: NKQZPLFINDVCIY-CERFGUIQSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 560.71, ALogP 5.35, HBA 8, HBD 1, PSA 115.26, QED 0.39
Compound (SMILES): CCOc1cc(NCc2nc(-c3ccccc3)c[nH]2)ccc1C(=N)N.O=CO
InChIKey: HBIMCLFIFARZGV-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 335.41, ALogP 3.37, HBA 4, HBD 4, PSA 99.81, QED 0.39
Compound (SMILES): FC(F)(F)[C@H]1CN(c2cc(-c3ccncc3)nc3cnccc23)CCN1
InChIKey: WLQOOSNLZFGHFK-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 662.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 359.36, ALogP 3.03, HBA 5, HBD 1, PSA 53.94, QED 0.76
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: MIVWTBCJCNWAEJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo Luminescent Cell Viability Assay (BCL-2 dependent cell line RS4-11)) EUB0000746a BCL2
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 904.37, ALogP 8.88, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2F)cc1
InChIKey: ILWYREOIIIWKLO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 308.33, ALogP 1.76, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): COC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccccc1
InChIKey: UMXBNHOEMAEGDE-NHAQELONSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.45, ALogP 3.02, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4ccc(C)cn4)C3)cc2OC)cc1
InChIKey: JBYCYCIWFZHLSG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 416.52, ALogP 4.78, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)C(C)(C)S
InChIKey: XILOMEAJWXZAEK-RDTUIISUSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1786.07
Compound (SMILES): Clc1cccc(CC2(COc3cncnc3)CCCNC2)c1
InChIKey: YHJIXUOAMGTDTH-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 317.82, ALogP 3.12, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): O=C(CCN1CCn2nccc2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: BPOLNMFDGOIHER-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 465.61, ALogP 3.11, HBA 9, HBD 2, PSA 87.97, QED 0.47
Compound (SMILES): O=C(O)c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2C(F)(F)F)cc(=O)c1O
InChIKey: CTOQHZRTEVUPLN-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 367.24, ALogP 1.64, HBA 6, HBD 4, PSA 144.85, QED 0.55
Compound (SMILES): N#Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1C1=CCCCC1
InChIKey: TVSSJSQXPQYVJM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of recombinant human PD1 (25 to 167 residues)/human PDL1 (19 to 238 residues) interaction after 40 mins by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 399.5, ALogP 4.28, HBA 6, HBD 3, PSA 93.86, QED 0.51
Compound (SMILES): CC(Cl)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIKey: MAUYFAOQAKMIGP-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.22, ALogP 2.16, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CC(=O)NCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: BSNQYIJFIHWYML-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 485.55, ALogP 5.21, HBA 5, HBD 2, PSA 92.15, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: RAUNXTSFFYYVAY-HXZHMABRSA-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 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1640.87
Compound (SMILES): O=c1nc(SCc2ccc(C(F)(F)F)cc2)nc(SCc2ccccc2F)[nH]1
InChIKey: IBDHTKQKRGIOSQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 427.45, ALogP 4.91, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): O=c1cc(Cc2cccnc2)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12
InChIKey: NWUDAASJQOHIKF-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.78, ALogP 4.35, HBA 4, HBD 1, PSA 63.05, QED 0.55
Compound (SMILES): Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc(N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KEMZMZYCOVKVSV-AFMFUHLNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using varying levels of Tos-Gly-Pro-Arg-AMC-TFA as substrate by fluorescence based Michaelis-Menten equation analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 382.47, ALogP 0.42, HBA 6, HBD 4, PSA 140.36, QED 0.57
Compound (SMILES): CN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)CCC1=O
InChIKey: DCFSSBOPGHNCTR-GOSISDBHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.54, ALogP 3.49, HBA 5, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): CCC(CC)CN1CCn2cc(O)c(=O)cc2C1
InChIKey: DEXWPQYWPXPZTH-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 250.34, ALogP 1.81, HBA 4, HBD 1, PSA 45.47, QED 0.89
Compound (SMILES): CCCn1c(NC(=O)c2cc3ccccc3n2C)nc2cc(C(N)=O)cc(OC)c21
InChIKey: QUQNTSOVKFWUDZ-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.46, ALogP 3.3, HBA 6, HBD 2, PSA 104.17, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1ccc(C3=CCNCC3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: CGQKNXSWFHOSPA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 4454 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.93, ALogP 4.71, HBA 5, HBD 2, PSA 54.77, QED 0.66
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2ccc3c(c2)CCO3)c(N)nc1N
InChIKey: MEKRPVRSPDMWOU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 313.32, ALogP -0.13, HBA 7, HBD 5, PSA 166.02, QED 0.38