lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: OOSOTHZPRICYEI-SJLPKXTDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.48, ALogP 3.3, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: MMBLBOMQIGMVAC-GDBMZVCRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.42, ALogP 3.75, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): C#Cc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: URCQWWILEOHAJO-SJLPKXTDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 387.44, ALogP 2.72, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: FOEWIXNBXKVERV-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: The inhibition constant (Ki) is determined using a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430).
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.43, ALogP 2.61, HBA 7, HBD 0, PSA 96.93, QED 0.68
Compound (SMILES): COC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: YICJBMYJMAZRCL-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 421.46, ALogP 2.52, HBA 8, HBD 0, PSA 99.44, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C(=O)N(C)C)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: RGMSPAFXQHLMAA-SJLPKXTDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 434.5, ALogP 2.44, HBA 7, HBD 0, PSA 93.45, QED 0.61
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(F)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: WRDCSAACCFMQJN-GDBMZVCRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 381.41, ALogP 2.87, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(Cl)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: WIDCOPZQOQTJEQ-GDBMZVCRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.87, ALogP 3.39, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(Br)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: WIBUVWKPGPLBOZ-GDBMZVCRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 442.32, ALogP 3.5, HBA 6, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(I)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: DGGVZEGNYMJZDB-GDBMZVCRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.32, ALogP 3.34, HBA 6, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): COc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: ISAMJDYFGZTWHZ-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 393.45, ALogP 2.74, HBA 7, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): CSc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: GVNLLQCJDVUODJ-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 409.52, ALogP 3.46, HBA 7, HBD 0, PSA 73.14, QED 0.6
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(S(C)(=O)=O)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: HXUVCKMYJKRPQK-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.51, ALogP 2.14, HBA 8, HBD 0, PSA 107.28, QED 0.6
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(N(C)C)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: IFFOVKWHONLMNH-SJLPKXTDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 406.49, ALogP 2.8, HBA 7, HBD 0, PSA 76.38, QED 0.65
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(-c3ccccc3)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: PDBSVYYBSKJJSG-DENIHFKCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 439.52, ALogP 4.4, HBA 6, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): Cc1nc(-c2ccccc2C(=O)N2C[C@H](Oc3cc(C#N)ccn3)CC[C@H]2C)no1
InChIKey: DZHWCPHUSBPNJT-RHSMWYFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay: The inhibition constant (Ki) is determined using a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430).
Measurement: Ki = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 403.44, ALogP 3.38, HBA 7, HBD 0, PSA 105.14, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-c1ncccn1
InChIKey: MMRBNOXAAQLWLU-SJLPKXTDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: The inhibition constant (Ki) is determined using a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430).
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 399.45, ALogP 3.48, HBA 6, HBD 0, PSA 92, QED 0.67
Compound (SMILES): CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21
InChIKey: BNRXMSGHPVYSDK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human PKBalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.63, ALogP 4.16, HBA 8, HBD 2, PSA 105.2, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC(n2nc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c3c(N)ncnc32)CC1
InChIKey: VRCBGBBYFHLJRE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory activity of the compounds of the present invention against in vitro protein kinases using isotope labeling (labeled gamma phosphate groups on ATP). Kinase inhibition profiles were determined using KinaseProfiler services provided by Euro fins, and ATP concentrations used are the Km of corresponding kinases. In this study, we examined Abl (T315I) (h), ALK (h), ARK5 (h), Axl (h), Blk (h), Bmx (h), BTK (h), B-Raf (H), ckit (h), cSRC (h), CDK7, CHK1 (h), c-RAF (h), DDR2 (h), EGFR (h), EphA1 (h), EphA2 (h), EphA8 (h (H), FGF (h), Ft (h), Ft (h), F (h), F (h), Ft (h), Hb (h), ErbB2 (h), FAK (h) (H), JK3 (h), IKKalpha (h), IKKbeta (h), Itk (h), JAK3 (h), JNK11 (h), KDR (h), Lyn (h), MAPK1 (h), MEK1 (h (H), PKA (h), PKB [alpha](h), PKB [beta] (h), PKC [alpha] (h), Ret (H), RIPK2 (h), Src (1-530) (h), TAK1 (h), TBK1 (h), Tec (h) activated, Tie2 (h), TrkA (h), ULK3 (h) Yes (h), PI3 Kinase a (h) and other kinase in vitro inhibitory activity. The kinase inhibitory activity of the test compound is expressed as IC50 (half inhibitory concentration) or the inhibitory rate of the test compound at a concentration of 10 ??M for kinase activity. IC50 values can be obtained by calculating the inhibition rate of the kinase activity by the test compound at a series of different concentrations. The assay was as follows: In a reaction tube, the buffer (8 mM MOPS, pH 7.0, 0.2 mM EDTA, 10 mM MnCl2), the kinase to be tested (5-10 mU), the substrate to be tested kinase, 10 mM acetic acid Magnesium and gamma 33P-ATP solutions, as well as different concentrations of the test compound. MgATP was then added to the reaction to initiate the enzymatic reaction and incubated at room temperature for 40 minutes. The reaction was finally quenched with 5 ul of 3% phosphate buffer and 10 uL of the reaction solution was titrated onto a filtermat A membrane, washed three times with 75 mM phosphate solution for 5 minutes each, and washed again with methanol. Finally, the filtermat A film is dried and scintigraphized, and the size of the scintillation count reflects the degree to which the substrate is phosphorylated, thereby demonstrating that the kinase activity is inhibited. Among them, the percentage of the remaining active protein=the active protein of the experimental group the active protein of the control group 100%.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 685.75, ALogP 4.48, HBA 9, HBD 2, PSA 125.51, QED 0.22
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCS(=O)(=O)C4)c3)n[nH]c2C1
InChIKey: GQHAHPQLCBBLDS-IVAFLUGOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.6, ALogP 3.4, HBA 6, HBD 2, PSA 109.74, QED 0.6
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCCS(=O)(=O)C4)c3)n[nH]c2C1
InChIKey: VQAXOIUGIWGEFE-WBPHRXDCSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 481.62, ALogP 3.79, HBA 6, HBD 2, PSA 109.74, QED 0.58
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CC[S+]([O-])CC4)c3)n[nH]c2C1
InChIKey: TVHDLBOMEGOWNE-SINBQTRASA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.62, ALogP 4.12, HBA 5, HBD 2, PSA 98.66, QED 0.55
Compound (SMILES): CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F
InChIKey: KWTDVQYZRZTJDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.4, ALogP 3.28, HBA 4, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)c1
InChIKey: VTVFTFXYVIRFSS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: QONKIYDRXVUBPV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): C[N+](C)(C)c1ccc2c(c1)C=CS(=O)(=O)O2.[I-]
InChIKey: YJDZXBJBFOKFLP-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 240.3, ALogP 1.58, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: LRRPQMRKRLKGRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 239.25, ALogP 1.34, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: VKDQGGBNYWRJLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 281.33, ALogP 2.36, HBA 4, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1
InChIKey: ZMFIHECYAFMGFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 301.32, ALogP 2.63, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: GMKXKWVLFJXVNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 315.35, ALogP 2.94, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1Br
InChIKey: VXEJEAGIINPLHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.22, ALogP 3.39, HBA 4, HBD 1, PSA 72.47, QED 0.81
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1I
InChIKey: OLQGNUICXQMICD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 427.22, ALogP 3.24, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: GFOLZNDUNZBHIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 315.35, ALogP 2.56, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccs1
InChIKey: OXEGLSJFNFBSPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 307.35, ALogP 2.69, HBA 5, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccco1
InChIKey: JDEJEKZOHJQDAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 291.28, ALogP 2.22, HBA 5, HBD 1, PSA 85.61, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccnc1
InChIKey: GTHIJCJLWWAGRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 302.31, ALogP 2.03, HBA 5, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccncc1
InChIKey: FODQFPLTJUCKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 302.31, ALogP 2.03, HBA 5, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: OQTUEYAGKZGCTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 212.23, ALogP 1.39, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): N#Cc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: DRNUHNOZFFNRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 207.21, ALogP 1.25, HBA 4, HBD 0, PSA 67.16, QED 0.6
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCNC(C)=O)cc(C)nc23)cc1OC
InChIKey: FZPVOGSJCDLHJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.58, HBA 7, HBD 2, PSA 89.78, QED 0.61
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCNC(=O)C(C)C)cc(C)nc23)cc1OC
InChIKey: DNJZVYYJYOBRHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 3.21, HBA 7, HBD 2, PSA 89.78, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCNS(C)(=O)=O)cc(C)nc23)cc1OC
InChIKey: KBKJZURSVLNLLH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 1.99, HBA 8, HBD 2, PSA 106.85, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCOC(C)=O)cc(C)nc23)cc1OC
InChIKey: FKUYPWIYULBYKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 3.01, HBA 8, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCN4CCOCC4)ccnn23)cc1OC
InChIKey: CFLABOGUXKYRSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.47, HBA 8, HBD 1, PSA 73.15, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1OC
InChIKey: BENVEUQOMWIBNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 403.87, ALogP 2.92, HBA 7, HBD 2, PSA 89.78, QED 0.59
Compound (SMILES): CC(=O)NCCNc1cc(Cl)nn2c(-c3ccc(F)c(C=O)c3)c(C)nc12
InChIKey: AHIAFMSFOPJWHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 389.82, ALogP 2.86, HBA 6, HBD 2, PSA 88.39, QED 0.5
Compound (SMILES): CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)NC(C)C)c3)c(C)nc12
InChIKey: GRXNKBNXVBDVRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 464.98, ALogP 2.59, HBA 7, HBD 3, PSA 117.49, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)ccnn23)cc1OC
InChIKey: QEQHXLUUDIQJPT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 2.27, HBA 7, HBD 2, PSA 89.78, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N)cc(Cl)nn23)cc1OC
InChIKey: QKMGMIGTYUUELE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 318.76, ALogP 2.96, HBA 6, HBD 1, PSA 74.67, QED 0.8
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): COc1cc(N(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: GJTYLBHZSBMEKJ-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 719.84, ALogP 5.8, HBA 9, HBD 5, PSA 156.46, QED 0.1
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)c(Cl)c2Cl)nc2c(N)ncnc21
InChIKey: SJJMVWOPNWUEOV-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 412.73, ALogP 4.93, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): N#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: MWRFBRVQFKNMML-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 379.28, ALogP 4.17, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCc1ccccc1
InChIKey: CVPIOYVUNCZFCF-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.34, ALogP 5.11, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)c(Cl)cc3Cl)nc1-2
InChIKey: BPSOXFKTEGXGJF-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 413.72, ALogP 4.78, HBA 7, HBD 1, PSA 93.41, QED 0.48
Compound (SMILES): CC(C)NCCCn1cnc(N)c2nc(Sc3cc(Cl)cc(Cl)c3)nc1-2
InChIKey: JXZICEAMGFPHHC-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.36, ALogP 4.21, HBA 7, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: JYSLFQTWNRYWJT-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 411.36, ALogP 4.25, HBA 7, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1
InChIKey: NCWIQXPFJORNJP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.84, ALogP 3.57, HBA 6, HBD 2, PSA 84.58, QED 0.63
Compound (SMILES): Cc1ccccc1COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: UEKIYVKPQNKSDI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor expressed in CHO cell membranes assessed as SNC80 Ki at 10 uM after 90 mins by [3H]-diprenorphine displacement assay (Rvb = 71 nM)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.61, ALogP 6.97, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): O=C(CCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[nH]1)NO
InChIKey: AOFVDNFTELWRHV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) by homogeneous fluorescence release assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.48, ALogP 3.87, HBA 5, HBD 3, PSA 95.08, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1)NO
InChIKey: UQSIPNLHOWORHA-BUHFOSPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) by homogeneous fluorescence release assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.44, ALogP 3.57, HBA 4, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccc(F)c1
InChIKey: QQDIFLSJMFDTCQ-FIFLTTCUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 314.32, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1
InChIKey: MMJSYUQCKWEFRW-QGZVFWFLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 402.93, ALogP 3.22, HBA 7, HBD 2, PSA 65.55, QED 0.77
Compound (SMILES): O=C(CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIKey: AGDGTFUFKSHWRN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed in baculovirus infected insect S9 cells using Ac-Leu-GlyLys(Tfa)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.37, ALogP 0.59, HBA 8, HBD 2, PSA 145.67, QED 0.28
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1OC(F)(F)F)C(=O)NC1CCCCC1
InChIKey: DPPSTFALTNIFPF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of PTPgamma (unknown origin) using pNPP as substrate at pH 7 at 25 degC by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.54, ALogP 5.78, HBA 5, HBD 3, PSA 105.09, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(C(=O)P(=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: SDMJUHQFCZTLJR-DOBXRAAASA-J
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins in absence of UV irradiation with 365 nm for 45 mins by pNPP assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 857.76, ALogP -3.16, HBA 12, HBD 12, PSA 404.19, QED 0.04
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC([2H])([2H])[2H]
InChIKey: SPMVMDHWKHCIDT-XERRXZQWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by cell-free assay
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 454.87, ALogP 5.64, HBA 7, HBD 2, PSA 107.74, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1
InChIKey: AEDMWJARWOMJKQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of CXCR1 (unknown origin) transfected with RBL cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 466.22
Compound (SMILES): Nc1cccc(-c2ccc3c(=O)[nH]c(Nc4ccccc4)cc3c2)c1
InChIKey: OURCBWJERHUWHH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B-mediated entry in to mitosis in etoposide-treated human U2OS cells incubated for 16 hrs in presence of nocodazole by Hoechst 33342 staining based fluorescence microscopy
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 327.39, ALogP 4.52, HBA 3, HBD 3, PSA 70.91, QED 0.48
Compound (SMILES): Cc1cccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: YUQRQEBCGXLGEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activation by FLIPR assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 592.66, ALogP 5.6, HBA 5, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BSPJDKCMFIPBAW-KVIMGBSASA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS CoV-2 3CL protease using dabcyl-KTSAVLQ/SGFRKME-edans as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): COc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DJIQHQYIPAYBKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 320.41, ALogP 1.67, HBA 4, HBD 2, PSA 81.42, QED 0.76
Compound (SMILES): CN(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GAFHFMSHSNKQDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 333.46, ALogP 1.73, HBA 4, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIKey: OURUSCSRIFGGEV-QGYMOPKUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 794.01, ALogP 3.45, HBA 7, HBD 7, PSA 211.54, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIKey: TXVUROLPUDSHNS-IRUKTGRDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 790.96, ALogP 3.25, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIKey: MWJBXTLFRLDENI-MYLNZVDJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 794.01, ALogP 3.45, HBA 7, HBD 7, PSA 211.54, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BUSZPEZABSAFAL-YWNCIPKLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 696.9, ALogP 3.46, HBA 6, HBD 7, PSA 191.23, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VGAFJYDHFQEKRB-CNRPLSBTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 693.84, ALogP 3.26, HBA 6, HBD 6, PSA 175.44, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIKey: IBCSETAMVUUPMW-PVURQLNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 772.97, ALogP 3.11, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): CSC(=S)NS(=O)(=O)c1ccccc1
InChIKey: FEGLFSLWHIVPBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 pre-incubated for 10 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 31.13 nM (pChEMBL 7.510000228881836)
Descriptors: MW 247.37, ALogP 1.61, HBA 4, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(C)=O)c2)n1
InChIKey: RHYMWMBUICSCMV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 482.97, ALogP 4.38, HBA 8, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): CC(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: HDEBPDJWJHEWIK-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.35, ALogP 3.26, HBA 4, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)cc(OC)c1OC
InChIKey: JONPTLGCLPUHKH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to human KIT
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 387.46, ALogP 3.22, HBA 8, HBD 0, PSA 65.94, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1
InChIKey: KJXMFUFGGQJXRP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition fluorescein-conjugated ligand binding to human HPGDS expressed in Escherichia coli by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.41, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CN(C)CCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: PQZUAOABAJEGLH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition fluorescein-conjugated ligand binding to human HPGDS expressed in Escherichia coli by fluorescence polarization assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.39, ALogP 3.12, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: FOEWIXNBXKVERV-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.43, ALogP 2.61, HBA 7, HBD 0, PSA 96.93, QED 0.68
Compound (SMILES): COC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: YICJBMYJMAZRCL-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Ca2+ Flux Assay: TBDIn a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with the following experimental method. For intracellular calcium measurements, Chinese hamster ovary (CHO) cells expressing the rat orexin-1 receptor or the human orexin-2 receptor, are grown in Iscove's modified DMEM containing 2 mM L-glutamine, 0.5 g/ml G418, 1% hypoxanthine-thymidine supplement, 100 U/ml penicillin, 100 g/ml streptomycin and 10% heat-inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into Becton-Dickinson black 384-well clear bottom sterile plates coated with poly-D-lysine. All reagents were from GIBCO-Invitrogen Corp. The seeded plates are incubated overnight at 37° C. and 5% CO2. Ala-6,12 human orexin-A as the agonist is prepared as a 1 mM stock solution in 1% bovine serum albumin (BSA) and diluted in assay buffer (HBSS containing 20 mM HEPES, 0.1% BSA and 2.5 mM probenecid, pH7.4) for use in the assay at a final concentration of 70 pM. Test compounds are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates, first in DMSO, then assay buffer. On the day of the assay, cells are washed 3 times with 100 μl assay buffer and then incubated for 60 min (37° C., 5% CO2) in 60 μl assay buffer containing 1 μM Fluo-4AM ester, 0.02% pluronic acid, and 1% BSA. The dye loading solution is then aspirated and cells are washed 3 times with 100 μl assay buffer. 30 μl of that same buffer is left in each well. Within the Fluorescent Imaging Plate Reader (FLIPR, Molecular Devices), test compounds are added to the plate in a volume of 25 μl, incubated for 5 min and finally 25 μl of agonist is added. Fluorescence is measured for each well at 1 second intervals for 5 minutes and the height of each fluorescence peak is compared to the height of the fluorescence peak induced by 70 pM Ala-6,12 orexin-A with buffer in place of antagonist.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.46, ALogP 2.52, HBA 8, HBD 0, PSA 99.44, QED 0.58
Compound (SMILES): Cc1nc(-c2ccccc2C(=O)N2C[C@H](Oc3cc(C#N)ccn3)CC[C@H]2C)no1
InChIKey: DZHWCPHUSBPNJT-RHSMWYFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: FLIPR Ca2+ Flux Assay: Chinese hamster ovary (CHO) cells expressing the rat orexin-1 receptor or the human orexin-2 receptor, are grown in Iscove's modified DMEM containing 2 mM L-glutamine, 0.5 g/ml G418, 1% hypoxanthine-thymidine supplement, 100 U/ml penicillin, 100 ug/ml streptomycin and 10% heat-inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into Becton-Dickinson black 384-well clear bottom sterile plates coated with poly-D-lysine. All reagents were from GIBCO-Invitrogen Corp. The seeded plates are incubated overnight at 37° C. and 5% CO2. Ala-6,12 human orexin-A as the agonist is prepared as a 1 mM stock solution in 1% bovine serum albumin (BSA) and diluted in assay buffer (HBSS containing 20 mM HEPES, 0.1% BSA and 2.5 mM probenecid, pH7.4) for use in the assay at a final concentration of 70 pM. Test compounds are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates, first in DMSO, then assay buffer. On the day of the assay, cells are washed 3 times with 100 ul assay buffer and then incubated for 60 min (37° C., 5% CO2) in 60 ul assay buffer containing 1 uM Fluo-4AM ester, 0.02% pluronic acid, and 1% BSA. The dye loading solution is then aspirated and cells are washed 3 times with 100 ul assay buffer. 30 ul of that same buffer is left in each well. Within the Fluorescent Imaging Plate Reader (FLIPR, Molecular Devices), test compounds are added to the plate in a volume of 25 ul, incubated for 5 min and finally 25 ul of agonist is added. Fluorescence is measured for each well at 1 second intervals for 5 minutes and the height of each fluorescence peak is compared to the height of the fluorescence peak induced by 70 pM Ala-6,12 orexin-A with buffer in place of antagonist.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 3.38, HBA 7, HBD 0, PSA 105.14, QED 0.66