lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
InChIKey: HJBLPDHCMRUFHW-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 383.52, ALogP 4.34, HBA 6, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1cccc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)n1
InChIKey: CJFPRBWRDWEOGW-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.45, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cc1ccc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)nc1
InChIKey: XVUMOUNNIKYABN-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 377.45, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: WKEQQLYEZQNSSQ-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 377.45, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: OOSOTHZPRICYEI-SJLPKXTDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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/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 = 3651 nM (pChEMBL 5.440000057220459)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-(S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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 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 = 4.5 nM (pChEMBL 8.350000381469727)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 569 nM (pChEMBL 6.25)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human PKBbeta
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: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
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 = 2 nM (pChEMBL 8.699999809265137)
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 = 0.9 nM (pChEMBL 9.050000190734863)
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 = 2.6 nM (pChEMBL 8.59000015258789)
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)C4CCCCS4(=O)=O)c3)n[nH]c2C1
InChIKey: LLHYIISPPGQGTN-JFGZAKSSSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481.62, ALogP 3.93, HBA 6, HBD 2, PSA 109.74, QED 0.57
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCS(=O)(=O)CC4)c3)n[nH]c2C1
InChIKey: YXHJHTILTPQTEF-HSZRJFAPSA-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 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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 465.62, ALogP 4.12, HBA 5, HBD 2, PSA 98.66, QED 0.55
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
InChIKey: SFNLOYSFTSUDRG-IBGZPJMESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 441.56, ALogP 3.01, HBA 6, HBD 2, PSA 109.74, QED 0.61
Compound (SMILES): CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F
InChIKey: KWTDVQYZRZTJDG-UHFFFAOYSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 383.4, ALogP 3.28, HBA 4, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CCS(=O)(=O)CC5)c4)c3C[C@@H]1C2
InChIKey: SDZFNFGEAWBFTM-DVKBMCPXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 479.61, ALogP 3.4, HBA 6, HBD 2, PSA 109.74, QED 0.58
Compound (SMILES): C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)[C@H]5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F
InChIKey: JNRFIKALOWSUBG-DAVFGYKESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 515.59, ALogP 3.79, HBA 6, HBD 2, PSA 109.74, QED 0.54
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCS3
InChIKey: NKNPHHGNUNPDRP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.5, ALogP 5.61, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
InChIKey: XOMAOOTVWOCYAD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 385.46, ALogP 5.45, HBA 3, HBD 1, PSA 51.46, QED 0.45
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCO3
InChIKey: LWIJJFXBSZFQMN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 387.44, ALogP 4.9, HBA 4, HBD 1, PSA 60.69, QED 0.48
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3
InChIKey: WLXWGKQBHKCGOD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 417.53, ALogP 6, HBA 4, HBD 1, PSA 51.46, QED 0.39
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S+]3[O-]
InChIKey: RWBITVLVWMQUOJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.53, ALogP 5.02, HBA 4, HBD 1, PSA 74.52, QED 0.34
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3(=O)=O
InChIKey: BTBUZFMVFUFDSU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 449.53, ALogP 4.68, HBA 5, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3c2CCCC3)c2cccc3c2n1CCS3
InChIKey: WOGLKUSZJCJORI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.54, ALogP 5.34, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): O=C(O)c1c(CCCOc2ccc(Cl)c3ccccc23)c2cccc3c2n1CCS3
InChIKey: SPYVTODDKXWTQY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.95, ALogP 6.26, HBA 4, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): O=C(O)c1c(CCCOc2ccc3c(c2)CCCC3)c2cccc3c2n1CCS3
InChIKey: HASLVVNHEHIJPI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 407.54, ALogP 5.34, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCC3)ccc1Cl
InChIKey: XWIOEODLFVLVCY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.92, ALogP 5.42, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCC3)cc(C)c1Cl
InChIKey: NZEFYOHVASXLPS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.94, ALogP 5.73, HBA 4, HBD 1, PSA 51.46, QED 0.52
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCCC3)cc(C)c1Cl
InChIKey: VTXXZVJSZRWWRU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 429.97, ALogP 6.12, HBA 4, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(c(Cl)ccc24)CCC3)cc(C)c1Cl
InChIKey: POKYVKHUQBRKCF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.35, ALogP 6.22, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(c(Cl)ccc24)OCC3)cc(C)c1Cl
InChIKey: IDBFWRWCAUOMEX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-Bak-BH3 peptide from Bcl-2 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.32, ALogP 5.67, HBA 4, HBD 1, PSA 60.69, QED 0.51
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 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
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 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: AAOIMAQOGVHHKE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human N-terminal GST-tagged ROCK1 expressed in insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.51, ALogP 4.64, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: AQCRFIIWEURQID-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human N-terminal GST-tagged ROCK1 expressed in insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 512.54, ALogP 4.57, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: MXWDBTLNBKIMEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human N-terminal GST-tagged ROCK1 expressed in insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.51, ALogP 4.64, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: DLWQQUOEEMNFFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human N-terminal GST-tagged ROCK1 expressed in insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 512.54, ALogP 4.57, HBA 6, HBD 3, PSA 123.41, QED 0.3
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: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Displacement assays for determination of Ki values of test compounds were performed with [3H]-NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a concentration of 400 μM in dilution buffer and then serially diluted 5× with dilution buffer to final concentrations ranging from 10 pM to 100 μM. The order of addition and volumes added to the assay plates were as follows: 25 μL radioligand, 25 μL diluted test compound, and 50 μL membranes. Assay plates were incubated for 6 hours at 37° C. Binding reactions were terminated by rapid filtration over GF/B glass fiber filter plates (PerkinElmer, Inc.) pre-treated in 1% BSA. Filter plates were rinsed three times with wash buffer (10 mM HEPES) to remove unbound radioactivity. The plates were then air-dried and 50 μL Microscint-20 liquid scintillation fluid (PerkinElmer, Inc.) were added to each well. The plates were then counted in a PerkinElmer Topcount liquid scintillation counter (PerkinElmer, Inc.).
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 719.84, ALogP 5.8, HBA 9, HBD 5, PSA 156.46, QED 0.1
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)cc(Br)c2)nc2c(N)ncnc21
InChIKey: MMEOHBGFEXQZDO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.74, ALogP 4.39, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)nc(Cl)c2)nc2c(N)ncnc21
InChIKey: UFFUNOBLCJEJDR-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 379.28, ALogP 3.67, HBA 7, HBD 1, PSA 82.51, QED 0.41
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)c(Cl)c2Cl)nc2c(N)ncnc21
InChIKey: SJJMVWOPNWUEOV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.73, ALogP 4.93, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): C#CCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: SISKUQCJINRVCH-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.26, ALogP 3.89, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): C#CCCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: WZPLQMKYIQDOEL-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.32, ALogP 4.67, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): CC#CCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: ZEVICYVIEIVSKT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.26, ALogP 3.89, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCC(F)(F)F
InChIKey: ZLZMWDUZDPEBLT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 408.24, ALogP 4.82, HBA 6, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCC(F)(F)F
InChIKey: NYIZGBXCYQAVEQ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.26, ALogP 5.21, HBA 6, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCCC(F)(F)F
InChIKey: LTJOKQMEAZUMFW-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 436.29, ALogP 5.6, HBA 6, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCCCC(F)(F)F
InChIKey: KGQFDYLGCHNDRN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 450.32, ALogP 5.99, HBA 6, HBD 1, PSA 69.62, QED 0.45
Compound (SMILES): N#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: MWRFBRVQFKNMML-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
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)n2Cc1ccccc1
InChIKey: VWRULWWGFWWIBL-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.31, ALogP 4.91, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCc1ccccc1
InChIKey: CVPIOYVUNCZFCF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 416.34, ALogP 5.11, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): CCCC(C)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: WBRCSQKAHZWSMP-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.32, ALogP 5.23, HBA 6, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): C#CCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: VBRMJZNSXXIWMQ-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 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.26, ALogP 3.89, HBA 6, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): C#CCC(CC)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: YGUTYYUOAZFJHD-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.32, ALogP 4.84, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): C#CCCCn1c(C(=O)c2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: FKXRNDGSXRXKNT-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 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.23, ALogP 3.36, HBA 6, HBD 1, PSA 86.69, QED 0.42
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccccc3Cl)nc1-2
InChIKey: XJWUPFZMVZFAIP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 344.83, ALogP 3.47, HBA 7, HBD 1, PSA 93.41, QED 0.71
Compound (SMILES): COc1ccccc1Sc1nc2c(N)ncn(CCCC#N)c-2n1
InChIKey: OCWISNTYDXPVSO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.41, ALogP 2.82, HBA 8, HBD 1, PSA 102.64, QED 0.69
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccccc3CO)nc1-2
InChIKey: FJBSHTXTPZXCNA-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.41, ALogP 2.31, HBA 8, HBD 2, PSA 113.64, QED 0.66