lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(Nc2nnc3cc(-c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: RERCSHBOJZUUMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.24, ALogP 5.45, HBA 5, HBD 2, PSA 70.93, QED 0.46
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(C(N=O)c4ccccc4)cc3)c12
InChIKey: GMFOOUBCTCJZBU-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 5.1, HBA 6, HBD 1, PSA 85.64, QED 0.49
Compound (SMILES): COc1cccc(F)c1Oc1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1
InChIKey: FKPOFCIMTPSOFG-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 = 2527.6 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.45, ALogP 5.19, HBA 6, HBD 1, PSA 74.67, QED 0.5
Compound (SMILES): C/C(=N\OCCO)c1ccc2ncc(C(C)c3c(F)cc4c(cnn4C)c3F)n2n1
InChIKey: FSGDBTOPVQONBI-RPPGKUMJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Assay: The kinase assay is based on the LanthaScreen technology. LanthaScreen is the detection of Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) using lanthanide chelates to measure interactions between various binding partners.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.42, ALogP 2.78, HBA 8, HBD 1, PSA 89.83, QED 0.3
Compound (SMILES): C/C(=N\OCCO)c1ccc2nnc(Cc3c(F)cc4ncccc4c3F)n2n1
InChIKey: UEJFQMOMDBQXQK-KBKYJPHKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Assay: The kinase assay is based on the LanthaScreen technology. LanthaScreen is the detection of Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) using lanthanide chelates to measure interactions between various binding partners.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 398.37, ALogP 2.27, HBA 8, HBD 1, PSA 97.79, QED 0.3
Compound (SMILES): C/C(=N\OCC(=O)O)c1ccc2nnc(C(C)c3c(F)cc4ncccc4c3F)n2n1
InChIKey: DAUMKQSIGKVWOT-LUOAPIJWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Assay: The kinase assay is based on the LanthaScreen technology. LanthaScreen is the detection of Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) using lanthanide chelates to measure interactions between various binding partners.
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 426.38, ALogP 2.93, HBA 8, HBD 1, PSA 114.86, QED 0.37
Compound (SMILES): C/C(=N\OCC(O)CO)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
InChIKey: JDVIAABOVWMJTC-DHRITJCHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Assay: The kinase assay is based on the LanthaScreen technology. LanthaScreen is the detection of Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) using lanthanide chelates to measure interactions between various binding partners.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.42, ALogP 1.36, HBA 9, HBD 2, PSA 118.02, QED 0.36
Compound (SMILES): N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIKey: XLHJNAUYMFOCEV-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 541, ALogP 3.36, HBA 8, HBD 0, PSA 93.43, QED 0.57
Compound (SMILES): CC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1)c1ccc(Cl)cc1
InChIKey: UJVPLWXQGKXZSK-CVMIBEPCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.
Measurement: IC50 = 0.365 nM (pChEMBL 9.4399995803833)
Descriptors: MW 578.02, ALogP 4.61, HBA 7, HBD 1, PSA 116.05, QED 0.44
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccccc1)NC1CC1
InChIKey: UAKUONIDEXEZSJ-OLZOCXBDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.31, ALogP 1.41, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): NC(=O)CN[C@H]1C[C@@H]1c1ccccc1
InChIKey: KPXWPDFUIPOLRV-ZJUUUORDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 190.25, ALogP 0.62, HBA 2, HBD 2, PSA 55.12, QED 0.73
Compound (SMILES): CC(N[C@H]1C[C@@H]1c1ccccc1)C(=O)NC1CC1
InChIKey: BBUZLEPIYYVAQR-ADSMYIAOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 244.34, ALogP 1.8, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C#CCNC(=O)CN[C@H]1C[C@@H]1c1ccccc1
InChIKey: LVPIYDHTQIEOAH-OLZOCXBDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 228.29, ALogP 0.88, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)NC(=O)CN[C@H]1CC1c1ccccc1
InChIKey: UKGLNTOBWIWOGL-ABLWVSNPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 232.33, ALogP 1.66, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)CN[C@H]1CC1c1ccccc1
InChIKey: UUIRGPGZUKVFHW-ABLWVSNPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.35, ALogP 2.05, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(CN[C@H]1CC1c1ccccc1)N1CCOCC1
InChIKey: CZUYXVCSINQMJP-KZUDCZAMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.34, ALogP 0.99, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccccc1)Nc1ccc(F)cc1
InChIKey: ZZMFUZCAPIRMCQ-CVEARBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.33, ALogP 2.91, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CC(N[C@H]1C[C@@H]1c1ccccc1)C(N)=O
InChIKey: VFASAVVPTVWPSE-JROPRLTOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 204.27, ALogP 1.01, HBA 2, HBD 2, PSA 55.12, QED 0.77
Compound (SMILES): COC(=O)C(C)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: QPLBIEQMJFTRKD-QZNDUUOJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP 1.69, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccccc1)NCC1CCNCC1
InChIKey: HLGCJUYCTCUYSH-CVEARBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 287.41, ALogP 1.25, HBA 3, HBD 3, PSA 53.16, QED 0.74
Compound (SMILES): CC(CN(C)C)NC(=O)CN[C@H]1C[C@@H]1c1ccccc1
InChIKey: QSEZLNBZWLRHRQ-UCWKZMIHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 275.4, ALogP 1.2, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): CN(C)CCNC(=O)CN[C@H]1CC1c1ccccc1
InChIKey: NKWARTADHVWOCE-KZUDCZAMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 261.37, ALogP 0.81, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: JVXIYDJULSGMQC-XHSDSOJGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 287.41, ALogP 1.29, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: JVXIYDJULSGMQC-OAGGEKHMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 31800 nM (pChEMBL 4.5)
Descriptors: MW 287.41, ALogP 1.29, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): N[C@H]1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: NUURPFAEDXBWKM-MJBXVCDLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 259.35, ALogP 0.69, HBA 3, HBD 2, PSA 58.36, QED 0.84
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccccc1)N[C@H]1CCNC1
InChIKey: YQCMOHUTUGHJGQ-MJBXVCDLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 259.35, ALogP 0.61, HBA 3, HBD 3, PSA 53.16, QED 0.73
Compound (SMILES): CN(CC(=O)NC1CC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: KYAGSBMAIQEYFK-KGLIPLIRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 244.34, ALogP 1.75, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN(CC(N)=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: LPNWDDSJJQXLNY-MNOVXSKESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 204.27, ALogP 0.96, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: SKTQIQYMZNOSSS-CABCVRRESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 273.38, ALogP 0.91, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: NSALIPKFTPKQSE-CVEARBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.41, ALogP 1.3, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: NQNAAQHKTOHNRL-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.48, ALogP 2.48, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: ZRNUJVGIECAKNK-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.45, ALogP 2.48, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: YAMSXCOVJUUMCT-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.5, ALogP 2.49, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccc(OCc2ccccc2)cc1)NC1CC1
InChIKey: IUQATBDKBHJKPA-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.44, ALogP 2.99, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3cccc(F)c3)cc2)CC1
InChIKey: UVZFOQOOVKBQPL-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.49, ALogP 2.62, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(F)cc3)cc2)CC1
InChIKey: BJFYLGUKFXEVPZ-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 397.49, ALogP 2.62, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3cccc(Cl)c3)cc2)CC1
InChIKey: QNNHVLIGVJJWHA-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.95, ALogP 3.14, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(Cl)cc3)cc2)CC1
InChIKey: GZHYLNMRATZHOJ-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.95, ALogP 3.14, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3cccc(Br)c3)cc2)CC1
InChIKey: DQXZCSSVESGZKS-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 458.4, ALogP 3.25, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): [C-]#[N+]c1ccc(COc2ccc([C@H]3C[C@@H]3NCC(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: POYHEBRTFTTWSN-PKTZIBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.51, ALogP 3.04, HBA 4, HBD 1, PSA 49.17, QED 0.72
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCCc3ccccc3)cc2)CC1
InChIKey: FBBKGIPZEPDFEV-PKTZIBPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 393.53, ALogP 2.53, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)CC1
InChIKey: DWZYLYAWRPZLTO-IZLXSDGUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 455.6, ALogP 4.15, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccccc3)cc2)CC1
InChIKey: MRCTVBITZXGRNL-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 349.48, ALogP 2.57, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccnc3)cc2)CC1
InChIKey: AJPZFGUJBLWPFR-UXHICEINSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 350.47, ALogP 1.97, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): COc1cccc(-c2ccc([C@H]3C[C@@H]3NCC(=O)N3CCN(C)CC3)cc2)c1
InChIKey: MSZMRGOZLUCVDL-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 379.5, ALogP 2.58, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): COc1ccc(-c2ccc([C@H]3C[C@@H]3NCC(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: POFWVGANSQWTST-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.5, ALogP 2.58, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: NMMOMPSSJOYQTJ-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.49, ALogP 2.44, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIKey: LQNHXDWVGGGLNG-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.49, ALogP 2.44, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIKey: WGLVPIRLBHQGOX-RTWAWAEBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.47, ALogP 2.71, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCCCC4)cc3)n2n1)C1CC1
InChIKey: AVZGDBBFBCYTDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.48, ALogP 3.73, HBA 5, HBD 1, PSA 62.53, QED 0.74
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1
InChIKey: PKHGHFKYJBSJNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.5, ALogP 2.44, HBA 6, HBD 2, PSA 105.62, QED 0.64
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1
InChIKey: XZLHQLMJMSXUMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 334.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.5, ALogP 2.41, HBA 6, HBD 1, PSA 82.84, QED 0.69
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: WZXWEHPCVGAYTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 18.16 nM (pChEMBL 7.739999771118164)
Descriptors: MW 439.5, ALogP 1.62, HBA 7, HBD 1, PSA 113.74, QED 0.66
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)cc(N2CCOCC2)n1
InChIKey: QOUDVGHKRPBIKE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by cell based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 380.45, ALogP 2.45, HBA 7, HBD 2, PSA 88.19, QED 0.72
Compound (SMILES): c1cc2[nH]nc(-c3cnn(C4CCCC4)c3)c2c(OC2CCOCC2)n1
InChIKey: REWYYRDPMFBIQK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.43, ALogP 3.49, HBA 6, HBD 1, PSA 77.85, QED 0.78
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc(N2CCCC2)n1
InChIKey: AOEBFKZJGQPEOC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.44, ALogP 3.18, HBA 6, HBD 1, PSA 76.16, QED 0.77
Compound (SMILES): CC(C)c1nc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)n[nH]1
InChIKey: AUXQFFMCGGOSJT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 327.39, ALogP 2.46, HBA 6, HBD 3, PSA 104.4, QED 0.68
Compound (SMILES): Cc1[nH]nc2ccnc(NC3CCOCC3)c12
InChIKey: JMNUYENPXPLSBU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 232.29, ALogP 1.86, HBA 4, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: AFTBNZZMNUUEFO-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition EML4-ALK (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.78, ALogP 6.24, HBA 9, HBD 3, PSA 125.13, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]nnc3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: HYVDZBWKEAFWAG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 5058 nM (pChEMBL 5.300000190734863)
Descriptors: MW 578.74, ALogP 5.32, HBA 10, HBD 3, PSA 138.02, QED 0.24
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIKey: RBRDVMQNTQBANG-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 630.61, ALogP 5.99, HBA 3, HBD 0, PSA 64.17, QED 0.39
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIKey: ZDJFLHCNTGAWQS-JYFHCDHNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 681.51, ALogP 7.16, HBA 3, HBD 0, PSA 64.17, QED 0.32
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)Nc3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIKey: AXYVSTYNMWOVHD-WIOPSUGQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 565.93, ALogP 5.75, HBA 3, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: LIXRIEAGLPGVJF-NRWPOFLRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 667.48, ALogP 6.77, HBA 3, HBD 0, PSA 64.17, QED 0.34
Compound (SMILES): CN(C(=O)N(C)[C@@H]1CCN(C2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CSUAYJZRABTSRO-BJKOFHAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 609.61, ALogP 5.79, HBA 4, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(Cl)cc(Cl)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIKey: MVWDYFOJQAABRA-LOSJGSFVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 549.47, ALogP 4.87, HBA 3, HBD 0, PSA 64.17, QED 0.55
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC(c3ccc(F)cn3)[C@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: OIFPROSOIDRACJ-SYIFMXBLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 617.57, ALogP 5, HBA 4, HBD 0, PSA 77.06, QED 0.45
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIKey: HUBLDDBZWROLJY-JYQZRRITSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 646.6, ALogP 6.26, HBA 4, HBD 1, PSA 82.19, QED 0.39
Compound (SMILES): CN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCN(C(=O)C(C)(C)O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GNFGMQJCVYXXRO-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 660.63, ALogP 5.36, HBA 4, HBD 1, PSA 84.4, QED 0.44
Compound (SMILES): CN(C(=O)N(C)[C@@H]1CN(C(=O)NC2CCOCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OUYSLNGQLIIZQC-XZOQPEGZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 590.54, ALogP 5.71, HBA 3, HBD 1, PSA 65.12, QED 0.46
Compound (SMILES): CN(C(=O)N(C)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LVKWUNFNJODDPV-XZOQPEGZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 653.62, ALogP 4.52, HBA 4, HBD 0, PSA 84.48, QED 0.46
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: CAHGELRDKXVTKA-RPBOFIJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 616.58, ALogP 5.6, HBA 3, HBD 0, PSA 64.17, QED 0.42
Compound (SMILES): C[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIKey: WUOBKQMEZQEJEO-ZNMIVQPWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.45, ALogP 5.08, HBA 4, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: BZURHWWJXUKIOZ-CNUNAPQTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.46, ALogP 2.66, HBA 7, HBD 4, PSA 124.6, QED 0.46
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: QTLYBRKPIYULQQ-ZNBXLBILSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.47, ALogP 3.72, HBA 6, HBD 4, PSA 121.36, QED 0.46
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3cc(O)ccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ZWERZKRFVLXPIK-APWSAUDXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.48, ALogP 3.58, HBA 6, HBD 4, PSA 121.36, QED 0.48
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2cccc(-c3ccc(O)cc3F)n2)C1
InChIKey: ZGMUXPVXFXTVIK-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.46, ALogP 4.23, HBA 5, HBD 3, PSA 101.13, QED 0.6
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2cccc(-c3cc(O)ccc3F)n2)C1
InChIKey: UXBVHGGTBYDTJN-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.46, ALogP 4.23, HBA 5, HBD 3, PSA 101.13, QED 0.6
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2cccc(-c3c(F)cc(O)cc3F)n2)C1
InChIKey: XPYWUBKBMVKZNW-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.45, ALogP 4.36, HBA 5, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(O)cc3F)n2)C1
InChIKey: YZOMMZUMEUODOX-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.45, ALogP 4.36, HBA 5, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): CC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(O)cc3F)n2)C1
InChIKey: IDPLHVZCGVXEDH-LSDHHAIUSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.51, ALogP 5, HBA 5, HBD 3, PSA 101.13, QED 0.52
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)CC(C)(C)C3)ccc2F)c1F
InChIKey: GOYXKJXQXYESKZ-JKSUJKDBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.52, ALogP 5.74, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)CC(C)(C)C3)n2)c1F
InChIKey: ZNTIFAHOYOIGGK-DLBZAZTESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.53, ALogP 5.6, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@H](O)[C@@H](C)C3)n2)c1F
InChIKey: CSMNPMNSCMKFAN-URSPUVDMSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.49, ALogP 3.13, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3cc(F)cc(F)c3F)n2)C1
InChIKey: YNSGZPAZNHHVQL-OCCSQVGLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.43, ALogP 4.94, HBA 4, HBD 2, PSA 80.9, QED 0.44
Compound (SMILES): CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)n2)c1F
InChIKey: UPYHXTVTHXTKNF-XCAVEKCSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.53, ALogP 4.44, HBA 5, HBD 3, PSA 101.13, QED 0.52
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(C3CCCCC3)n2)C[C@@H](N)[C@@H]1O
InChIKey: KDKNXCUSRALRIT-WTBBCNCBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.52, ALogP 3.06, HBA 6, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)n2)c1F
InChIKey: UPYHXTVTHXTKNF-NFCWVMPKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.53, ALogP 4.44, HBA 5, HBD 3, PSA 101.13, QED 0.52
Compound (SMILES): CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1F
InChIKey: JXHFSTVXTDOYNC-LDJQZATESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.51, ALogP 4.19, HBA 5, HBD 3, PSA 101.13, QED 0.54
Compound (SMILES): CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3CCC[C@H](N)C3)n2)c1F
InChIKey: AXPHZYUNEZZRPW-SJORKVTESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 436.51, ALogP 5.22, HBA 4, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3CCC[C@H](N)C3)ccc2F)c1F
InChIKey: QGXLCQREBIFJLA-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.47, ALogP 5.11, HBA 4, HBD 2, PSA 80.9, QED 0.59
Compound (SMILES): CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)n2)c1F
InChIKey: IRJSEURWZYHEFR-JQHSSLGASA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.53, ALogP 5.47, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c1F
InChIKey: XGXMUOLLOIUNSX-IBRHDDFTSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.48, ALogP 3.27, HBA 6, HBD 3, PSA 104.37, QED 0.54
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2cccc(-c3ccccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: OITXBDUMEJIICF-WTBBCNCBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.48, ALogP 2.68, HBA 6, HBD 3, PSA 104.37, QED 0.6
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2F)C[C@@H](N)[C@@H]1O
InChIKey: PYVZMEJFWXPRBE-ONJZCGHCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: TWKFMGOCTFDNLY-OIAISFKWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.47, ALogP 2.82, HBA 6, HBD 3, PSA 104.37, QED 0.58
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: GNTIXZIMEPMGMD-JWCWZOIMSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.47, ALogP 2.82, HBA 6, HBD 3, PSA 104.37, QED 0.58