lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nnc(O)c1CC(N)C(=O)O
InChIKey: TYIWZXWKUZWIIO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA4 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): COc1cc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: SLMRXKYNFFZDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12
Measurement: Ki >= 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGlu7 receptor expressed in HEK293 cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: DBDHNPSFILBIEX-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.58, ALogP 2.08, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to BAZ2A (unknown origin)
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): Cn1nc(O)c(CC(N)C(=O)O)n1
InChIKey: INIGHNGDJJNUCU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA2-ABD expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation of human mGlu8 receptor expressed in HEK293 cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to BAZ2B (unknown origin)
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in HEK293 cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-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 = 50870 nM (pChEMBL 4.289999961853027)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in L929sA cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX1 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 45310 nM (pChEMBL 4.340000152587891)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in HEK293 cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX2 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Affinity Phenotypic Cellular interaction (FRAP assay (displacement of BAZ2A/B from chromatin in SAHA-treated human U2OS cells, transfected with GFP-BAZ2A fusion construct)) EUB0000222b BAZ2A
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in L929sA cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Affinity Phenotypic Cellular interaction (FRAP assay (displacement of BAZ2A/B from chromatin in SAHA-treated human U2OS cells, transfected with GFP-BAZ2A fusion construct)) EUB0000222b BAZ2B
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Positive allosteric modulation of rat mGlu6 receptor expressed in CHO cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Affinity On-target Cellular interaction (Chemoproteomic competition binding assay (endogenous full-length BAZ2A from HuT78 extracts)) EUB0000222b BAZ2A
Measurement: Kd = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Affinity On-target Cellular interaction (Chemoproteomic competition binding assay (endogenous full-length BAZ2B captured on the GSK2801 affinity matrix from HuT-78 cell lysate) ) EUB0000222b BAZ2B
Measurement: Kd = 3162 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Affinity Biochemical interaction (AlphaScreen assay) EUB0000222b BAZ2A
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Affinity Biochemical interaction (AlphaScreen assay) EUB0000222b BAZ2B
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Selectivity interaction (Biolayer Interferometry experiment (Octet-RED BLI)) EUB0000222b BAZ2A
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Selectivity interaction (ITC) EUB0000222b BAZ2A
Measurement: Kd = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Selectivity interaction (Biolayer Interferometry experiment) EUB0000222b BAZ2B
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Selectivity interaction (ITC) EUB0000222b BAZ2B
Measurement: Kd = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Selectivity interaction (ITC) EUB0000222b BRD9
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Selectivity interaction (Biolayer Interferometry experiment) EUB0000222b BRD9
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZX4
Assay: Selectivity interaction (Biolayer Interferometry experiment) EUB0000222b TAF1L
Measurement: Kd = 3190 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZX4
Assay: Selectivity interaction (ITC) EUB0000222b TAF1L
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to biotinylated C-terminal Avi/His-TEV-fused BRD9 (unknown origin) expressed in Escherichia coli by isothermal titration calorimetric analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated peptide from BRD9 bromodomain 1 (unknown origin) incubated for 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to biotinylated C-terminal Avi/His-TEV-tagged BAZ2B (unknown origin) expressed in Escherichia coli by Biolayer Interferometric analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli by isothermal titration calorimetric analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: LLRJLZXHXLFWBZ-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 341.41, ALogP 1.73, HBA 7, HBD 3, PSA 108.35, QED 0.71
Compound (SMILES): CCc1c(C)sc(NC(=O)CC2SC(=N)NC2=O)c1C(=O)OC
InChIKey: NNZMFQKHLIFUGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.44, ALogP 1.9, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(CC)C2
InChIKey: SQMHSWLGXCBUMO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(C)(C)C2
InChIKey: ILKPCEUMMWYGGE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(F)(F)C2
InChIKey: KCUPVQFZDAERQK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.46, ALogP 2.54, HBA 7, HBD 3, PSA 108.35, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCSC2
InChIKey: NWUWNIDFNUNWCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.52, ALogP 2.21, HBA 8, HBD 3, PSA 108.35, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCOC2
InChIKey: LYVXTVPWBIAERU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.45, ALogP 1.49, HBA 8, HBD 3, PSA 117.58, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: LLRJLZXHXLFWBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.41, ALogP 1.73, HBA 7, HBD 3, PSA 108.35, QED 0.71
Compound (SMILES): CCc1c(C)sc(NC(=O)CC2SC(=N)NC2=O)c1C(=O)OC
InChIKey: NNZMFQKHLIFUGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 355.44, ALogP 1.9, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(CC)C2
InChIKey: SQMHSWLGXCBUMO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(C)(C)C2
InChIKey: ILKPCEUMMWYGGE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(F)(F)C2
InChIKey: KCUPVQFZDAERQK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.46, ALogP 2.54, HBA 7, HBD 3, PSA 108.35, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCSC2
InChIKey: NWUWNIDFNUNWCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 399.52, ALogP 2.21, HBA 8, HBD 3, PSA 108.35, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCOC2
InChIKey: LYVXTVPWBIAERU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 383.45, ALogP 1.49, HBA 8, HBD 3, PSA 117.58, QED 0.66
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C#N)cc2)CC1.[I-]
InChIKey: CODZVLVSXQWNPO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at alpha9alpha10 nAChR (unknown origin)
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 244.36, ALogP 2.23, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(N)=O)cc2)CC1.[I-]
InChIKey: LFICDQKLCIXIPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 262.38, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: LLRJLZXHXLFWBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.41, ALogP 1.73, HBA 7, HBD 3, PSA 108.35, QED 0.71
Compound (SMILES): CCc1c(C)sc(NC(=O)CC2SC(=N)NC2=O)c1C(=O)OC
InChIKey: NNZMFQKHLIFUGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 355.44, ALogP 1.9, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(CC)C2
InChIKey: SQMHSWLGXCBUMO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(C)(C)C2
InChIKey: ILKPCEUMMWYGGE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(F)(F)C2
InChIKey: KCUPVQFZDAERQK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.46, ALogP 2.54, HBA 7, HBD 3, PSA 108.35, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCSC2
InChIKey: NWUWNIDFNUNWCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 399.52, ALogP 2.21, HBA 8, HBD 3, PSA 108.35, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCOC2
InChIKey: LYVXTVPWBIAERU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.45, ALogP 1.49, HBA 8, HBD 3, PSA 117.58, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: LLRJLZXHXLFWBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 341.41, ALogP 1.73, HBA 7, HBD 3, PSA 108.35, QED 0.71
Compound (SMILES): CCc1c(C)sc(NC(=O)CC2SC(=N)NC2=O)c1C(=O)OC
InChIKey: NNZMFQKHLIFUGW-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.44, ALogP 1.9, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(CC)C2
InChIKey: SQMHSWLGXCBUMO-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(C)(C)C2
InChIKey: ILKPCEUMMWYGGE-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(F)(F)C2
InChIKey: KCUPVQFZDAERQK-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.46, ALogP 2.54, HBA 7, HBD 3, PSA 108.35, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCSC2
InChIKey: NWUWNIDFNUNWCY-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.52, ALogP 2.21, HBA 8, HBD 3, PSA 108.35, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCOC2
InChIKey: LYVXTVPWBIAERU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.45, ALogP 1.49, HBA 8, HBD 3, PSA 117.58, QED 0.66
Compound (SMILES): O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1ccc2c(c1)OCCO2)C(F)(F)F
InChIKey: BAHNQDFIGRIAQG-WIOPSUGQSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Scintillation Proximity Assay (SPA): First, low density lipoprotein (LDL) (Meridian) was biotinylated by incubating LDL with biotin for 1 hour on ice, after which it was dialyzed to remove free biotin. Then compounds at varying concentrations were incubated with 15 nM CETP (reagent production group, In Vitro Pharmacology, MRL Rahway) and 50 ug/ml of the biotinylated LDL in 50 mM HEPES, 150 mM NaCl, pH 7.4, for 1 hour at 37Â° C. The reaction was started by adding 3H-cholesterol ester high density lipoprotein (HDL) (American Radiochemicals Corp) at a concentration of ~0.6 nM. The reaction proceeded for 2 hours at 37Â° C., after which time it was quenched by the addition of 12% acetic acid. PVT streptavadin-coated scintillation proximity beads, which had been brought to room temperature, were then added at a concentration of 4 mg/ml. The assay was then mixed and counted after one half hour in a Microbeta plate reader.
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 554.49, ALogP 5.85, HBA 6, HBD 1, PSA 54.4, QED 0.39
Compound (SMILES): O=C(NCCN1CCCC1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIKey: ASFKNJBZDWXYKF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.49, ALogP 2.07, HBA 4, HBD 2, PSA 78.09, QED 0.8
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)CC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: HKDUOAVEZWIVFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.41, ALogP 2.61, HBA 6, HBD 3, PSA 103.01, QED 0.57
Compound (SMILES): COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccnn3C)cn2)CC(C)(C)CC1
InChIKey: JZALSYDMLIKMHA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of BODIPY-labeled cholesteryl transfer to fluorescent substrate by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 671.73, ALogP 9.72, HBA 6, HBD 0, PSA 56.07, QED 0.17
Compound (SMILES): CCOCc1nc2c(N)nc3cc(CCC(=O)OCC)ccc3c2n1CC(C)(C)OCCN
InChIKey: CBIHUSLWRFJGHZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Reporter Assay: For TLR8 and TLR7 activity testing, HEK-Blue human TLR8 or TLR7 cells, respectively, (Invivogen, San Diego, Calif., USA) transfected with a SEAP reporter (secreted embryonic alkaline phosphatase) construct were used, in which the reporter expression is regulated by the NF-κB promoter upon stimulation for 24 hr. The reporter activity was determined using Quanti Blue kit (Invivogen, San Diego, Calif., USA) at a wavelength of 640 nm.
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 457.58, ALogP 2.95, HBA 9, HBD 2, PSA 127.51, QED 0.4
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SRZJUGBEIAYUJY-GFOCRRMGSA-N
Target: NEDD8-activating enzyme E1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human untagged NAEalpha/N-terminal His-tagged NAEbeta expressed in Bac-to-Bac expression system using FLAG-tagged NEDD8 as substrate after 90 mins in presence of GST-tagged Ubc12 by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 449.42, ALogP -0.8, HBA 10, HBD 3, PSA 162.68, QED 0.43
Compound (SMILES): COc1cc2cc[n+]3c(c2cc1OC)Cc1ccc(OC)c(OC)c1C3.[Cl-]
InChIKey: ALPQENNVMFPSDX-UHFFFAOYSA-M
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-induced calcium mobilization preincubated for 10 mins followed by agonist addition by fluo-4 AM dye-based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 352.41, ALogP 3.11, HBA 4, HBD 0, PSA 40.8, QED 0.53
Compound (SMILES): O=C(NCCN1CCCCC1)c1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1
InChIKey: ZZFQRNTYSZXOBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His6-tagged JNK2 (unknown origin) assessed as reduction in c-Jun phosphorylation using GST-c-Jun (1 to 79 residues) and [gamma32P]ATP incubated for 1 hr by scintillation counting assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 415.5, ALogP 3.23, HBA 5, HBD 3, PSA 102.59, QED 0.45
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2cc(F)c(F)c(F)c2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: PKWGQHYATARPHP-BPKZHXITSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 560.62, ALogP 2.49, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2cnn(CCO)c2)cc1F
InChIKey: CXWZVYVZRSIBCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an N-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in DMSO in 3-fold serial dilutions at 100× final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 1 mM DTT, 0.005% Triton-X100, 5 nM ERK-2 enzyme, 6.25 μM S/T17 peptide substrate and 25 μM ATP (corresponding to the observed Km) for a total reaction volume of 25 μL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.57, ALogP 3.08, HBA 9, HBD 3, PSA 123.42, QED 0.31
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C1Cc3ccccc3C1)CC2
InChIKey: IFGDBYCMXBYXNL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Displacement Assay: Binding assay was performed in a final assay volume of 250 ul. First, 25 ul of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2, pH 7.0) was placed into each well. After addition of 75 ul Binding-Buffer, 50 ul of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 ul CRTH2 membrane fragments, reaching a final concentration of 20 ug/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration. This assay mix was incubated for 90 minutes at room temperature and then filtered through a GF/C filter 96-well plate which was pre-soaked for 3 hours in 0.5% polyethyleneimine (PEI). The filter-wells were washed three times with ice cold Binding-Buffer. Then, 40 ul of Microscint-40 (Packard) was added to each well and the retained radioactivity quantified in a Topcount (Packard).
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 459.52, ALogP 4.43, HBA 3, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: PJKBRZFUUFGQJK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1233.18
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1
InChIKey: OKOLJZBPPAGTLO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : Probe 2:The assay was carried out in 18 uL low volume plates (Owens Corning) in reaction buffer (50 mM HEPES (NaOH), pH 7.5, 100 mM NaCl, 10 mM MgCl2, 1 mM DTT, 1% Glycerol) using 6.8 nM recombinant, human, C-terminally-His tagged NAMPT, 1 nM Tb-anti-His antibody (Invitrogen, Cat #PV5895), and 200 nM probe (Oregon Green 488-conjugated APO0866; A-1287128.0. Plates were covered, and reactions were carried out for 2-3 hours. Plates were read with Envision (Laser Lantha low volume protocol) after 2 to 3 hours. Excitation was carried out at 337 nm, and the ratio of emission of Oregon Green (520 nm) to terbium (492 nm) was determined and used to calculate IC50 values of test compounds.
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 424.52, ALogP 3.98, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): O=C(O)CCCNC(=O)c1ncc2cc(NC(=O)Nc3ccccc3)ccc2c1O
InChIKey: SHOXZWDCYYTFQU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: HIF-PH Assay: Ketoglutaric acid α-[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFα as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. HIF-pH, e.g., PHD1 (EGLN2) or PHD2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 μM α-ketoglutaric acid sodium salt, 0.30 mCi/mL ketoglutaric acid α-[1-14C]-sodium salt, 40 μM FeSO4, 1 mM ascorbate, 1541.8 units/mL Catalase, with or without 50 μM peptide substrate and various concentrations of compound of the invention. Reactions are initiated by addition of HIF-PH enzyme.
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.41, ALogP 3.18, HBA 5, HBD 5, PSA 140.65, QED 0.38
Compound (SMILES): O=c1c(Br)cc2cnc(Nc3ccccc3)nc2n1C1CCCC1
InChIKey: FNKPYCRBWYTRJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.27, ALogP 4.41, HBA 5, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nc(C(=O)NCC2CCCO2)cs1
InChIKey: WDMDFWHUDRRESW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Inhibition Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μL prepared from 15 μL additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.2, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of IRAK4 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assays are ATP, 500 μM; FL-IPTSPITTTYFFFKKK peptide 1.5 μM; IRAK4, 0.6 nM; and DMSO, 1.6%.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.65, ALogP 5.29, HBA 9, HBD 3, PSA 101.06, QED 0.31