lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c(C(C)C)[nH]c4ccccc34)n2)CC1
InChIKey: GLLVHHZWPVUNED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 406.53, ALogP 4.35, HBA 4, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c(-c4ccccc4)[nH]c4ccccc34)n2)CC1
InChIKey: ZYWJPJYYTUCZHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.55, ALogP 4.9, HBA 4, HBD 3, PSA 85.94, QED 0.41
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: RRDYXHHANIMNOJ-RBZZARIASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.46, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: KXSSYAVCFIIHEF-RBZZARIASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 304.47, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): C/C=C\[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: IPSPNXNCRNDAPA-JLINITQHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: QIMSMVYRWNZWBL-RABCQHRBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 300.44, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C=CC[C@@H]1C2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C=C)CC[C@@H]1O
InChIKey: FFAZSAAUQAPBJT-NJRYMHDPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.52, ALogP 4.64, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC=C[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: WCUZTHQKZLCKKU-ZXCCYJNTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.47, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@H]5CCC[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: RVZRQANWKGYGJQ-ZMUHBEBRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.5, ALogP 4.14, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): O=C(O)CCNC(=O)c1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: DYBMRTXQOPNQNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 353.4, ALogP 2.91, HBA 4, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: XPABEWFTYPXONO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.38, ALogP 2.52, HBA 4, HBD 3, PSA 95.08, QED 0.53
Compound (SMILES): OCCNCc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: XKMZLNMFPLJPKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 311.41, ALogP 2.79, HBA 4, HBD 3, PSA 60.94, QED 0.5
Compound (SMILES): CCCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: XKAMXPSNRRSYII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 323.42, ALogP 4.45, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: MYMOMVBHZSIFSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.39, ALogP 3.29, HBA 4, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): CCOC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: ODAFQKIWRIFCIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 325.39, ALogP 4.28, HBA 4, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: WORJDQYJBWCTNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 345.45, ALogP 3.47, HBA 4, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: NVMYFKIVNIJBJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.38, ALogP 2.82, HBA 5, HBD 2, PSA 84.08, QED 0.43
Compound (SMILES): O=C(Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1)c1ccco1
InChIKey: KRARTFXFXSHLCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.4, ALogP 4.55, HBA 4, HBD 2, PSA 70.92, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)no1
InChIKey: CJSUPKJJDMWUPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.41, ALogP 4.26, HBA 5, HBD 2, PSA 83.81, QED 0.5
Compound (SMILES): O=C(Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1)c1ccccc1
InChIKey: UKCDARAQJFBMRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.44, ALogP 4.96, HBA 3, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cccnc3)[nH]c2c1
InChIKey: WENOTWRMBOBLIZ-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.53, HBA 4, HBD 2, PSA 79.48, QED 0.6
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cnccc3C)[nH]c2c1
InChIKey: WZMDQWFGHYPLKD-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.84, HBA 4, HBD 2, PSA 79.48, QED 0.6
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)CC1
InChIKey: DQXRNJOFIYWUBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 393.52, ALogP 2.9, HBA 5, HBD 2, PSA 64.26, QED 0.56
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cncc4ccccc34)[nH]c2c1
InChIKey: FCHLWRKNJFORCX-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 4.68, HBA 4, HBD 2, PSA 79.48, QED 0.48
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cncc(C#N)c3)[nH]c2c1
InChIKey: KKTHQEGRHGWTAG-NSCUHMNNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 3.4, HBA 5, HBD 2, PSA 103.27, QED 0.59
Compound (SMILES): COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: ZKHOXOSYKYODTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 455.54, ALogP 4.72, HBA 5, HBD 2, PSA 76.24, QED 0.36
Compound (SMILES): COc1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: USLJLFIVPBIWSH-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.38, ALogP 3.54, HBA 5, HBD 2, PSA 88.71, QED 0.58
Compound (SMILES): COC(=O)c1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: DPLYRWPGMCSKLU-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.39, ALogP 3.31, HBA 6, HBD 2, PSA 105.78, QED 0.52
Compound (SMILES): CCNC(=O)c1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: TYNOFSAXDJGXIY-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 388.43, ALogP 3.28, HBA 5, HBD 3, PSA 108.58, QED 0.47
Compound (SMILES): CCNCc1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: UGFPMKJYLKNPOF-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.45, ALogP 3.64, HBA 5, HBD 3, PSA 91.51, QED 0.46
Compound (SMILES): CN1CCN(c2ccc3nc(-c4n[nH]cc4/C=C/c4cccnc4)[nH]c3c2)CC1
InChIKey: LTPJBJXFWRHNJB-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 385.48, ALogP 3.27, HBA 5, HBD 2, PSA 76.73, QED 0.56
Compound (SMILES): COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MBCSWJAXGYYUOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 499.59, ALogP 4.74, HBA 6, HBD 2, PSA 85.47, QED 0.23
Compound (SMILES): FC(F)(F)c1c[nH]c(-c2n[nH]cc2/C=C/c2cccnc2)n1
InChIKey: OKRLCDNMDXJZIY-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.26, ALogP 3.38, HBA 3, HBD 2, PSA 70.25, QED 0.78
Compound (SMILES): N#Cc1c[nH]c(-c2n[nH]cc2/C=C/c2cccnc2)n1
InChIKey: QJUNJGLRELVJKL-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.28, ALogP 2.24, HBA 4, HBD 2, PSA 94.04, QED 0.76
Compound (SMILES): COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: SUSFJVCPEPRLCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 469.52, ALogP 4.25, HBA 6, HBD 2, PSA 93.31, QED 0.23
Compound (SMILES): FC(F)(F)c1c[nH]c(-c2n[nH]cc2/C=C/c2cncc3ccccc23)n1
InChIKey: FVEOSFBMLSDRHJ-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 32730 nM (pChEMBL 4.489999771118164)
Descriptors: MW 355.32, ALogP 4.54, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MKTIGUPWZDQDGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 497.58, ALogP 5.03, HBA 6, HBD 2, PSA 93.31, QED 0.19
Compound (SMILES): CCNCc1cncc(/C=C/c2c[nH]nc2-c2nc(C(F)(F)F)c[nH]2)c1
InChIKey: KQMUZJKDXSIZDM-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.36, ALogP 3.49, HBA 4, HBD 3, PSA 82.28, QED 0.63
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1
InChIKey: OPPRLSONSGULSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.66, ALogP 4.33, HBA 6, HBD 2, PSA 73.49, QED 0.32
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BZXULBWGROURAF-IKNLXHIFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: UVRSJXSWWHQAGL-SMTUCEMLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: UVRSJXSWWHQAGL-QZTVOOIMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 8135 nM (pChEMBL 5.090000152587891)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]5CC[C@@]43CCO5)[C@@H]1CC[C@@H]2O
InChIKey: UVHWUYOWAZPFNN-NPBKEMFKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.46, ALogP 4.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: NOOXMSAWFFPGAB-KVLWCCCJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: NOOXMSAWFFPGAB-WNGLNPKMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC4C5=CC(=O)CC[C@@]53C[C@H]4O)[C@@H]1CC[C@@H]2O
InChIKey: UUZZJVHPOGIHNG-JYGRZSPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]5CC[C@@]43CC(=O)O5)[C@@H]1CC[C@@H]2O
InChIKey: OWEPYNBKZRBVME-JYLNUJPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CCC5=O)[C@@H]1CC[C@@H]2O
InChIKey: PFBVJMDFINYAJU-GXPUXGCPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 300.44, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: DCONMFFSKIZACM-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.55, ALogP 1.56, HBA 5, HBD 2, PSA 112.81, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VWNSRUIIDNVZPN-OVXWWNFRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.6, ALogP 1.89, HBA 5, HBD 1, PSA 104.02, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FULZQLOXVUCLHA-QOXGANSBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.55, ALogP 2.34, HBA 4, HBD 1, PSA 86.95, QED 0.73
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KEMZMVSLNSKJNB-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.51, ALogP 2.17, HBA 4, HBD 1, PSA 86.95, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SIMGLNUVLFUZJE-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: GESQYJAAULOVER-GEUPQXMHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.42, ALogP 0.71, HBA 4, HBD 2, PSA 95.74, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IXRVDPVECAMYGS-YGXWFPJOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.37, ALogP 1.65, HBA 3, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): CC(=O)N(C)c1ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DINMLGRFKXWTOX-BDURURIASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 0.74, HBA 4, HBD 1, PSA 86.95, QED 0.82
Compound (SMILES): CC(=O)N(C)c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: MRYZFDCGUDMFIO-PKODKHHRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.4, ALogP 1.67, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): Cl.N[C@H](C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: AHSLUCGXSOQBKT-MEASGTRMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: CTJQEVSYGBFELN-CYCYLAOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.58, ALogP 1.4, HBA 5, HBD 2, PSA 112.81, QED 0.58
Compound (SMILES): C[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: SSJWNUXYAWJNSH-OGZDXTKKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 447.52, ALogP 2.34, HBA 4, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: KJUADZOFIOFFDS-QHFFDDKCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.59, ALogP 2.02, HBA 6, HBD 2, PSA 122.04, QED 0.48
Compound (SMILES): C[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: GMMGPZXUOPZPNS-QXYSRPRQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 495.54, ALogP 2.96, HBA 5, HBD 2, PSA 101.73, QED 0.57
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: GCLBQCNQEWDNKF-YBBJJKRYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.56, ALogP 2.06, HBA 4, HBD 1, PSA 86.95, QED 0.7
Compound (SMILES): C[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: STEJFOMUMNPOJT-VGHUEMAXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.51, ALogP 2.99, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NC2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1.Cl
InChIKey: MXQRHRALNYCLAX-WFEVUFNZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.51, ALogP 2.52, HBA 4, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N(C)C2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1.Cl
InChIKey: FIYXBPHSDDBTIA-UBFWKJJLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.54, ALogP 2.86, HBA 4, HBD 1, PSA 75.87, QED 0.77
Compound (SMILES): CC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1.Cl
InChIKey: WJFVMOVUOJLPSL-QASVYFJGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.5, ALogP 0.63, HBA 4, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): CC(=O)N(C)C1CCC([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1.Cl
InChIKey: ILKWIICWNCOHIV-AWCXNFNGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 after 15 mins by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.44, ALogP 1.56, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): C[C@@H](C1CCC(N(C)C(=O)C2CC2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: DRMUQMMLDVXKGM-YMBIKIKRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.48, ALogP 1.95, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): O=C(NO)c1cccc(Oc2ccccc2)c1
InChIKey: WFZFBIHVPMBSOS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by [3H]acetyl histone peptide assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 229.24, ALogP 2.6, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by [3H]acetyl histone peptide assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)NO
InChIKey: AOXOYUCWJCCUDO-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by [3H]acetyl histone peptide assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 213.24, ALogP 2.36, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: NESXBRNDMQUVNG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)n1
InChIKey: LKKLLNNNLUXMKW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.55, ALogP 6.06, HBA 6, HBD 2, PSA 89.03, QED 0.35
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)n1
InChIKey: CKFIBJSVBPYSCR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.53, ALogP 5.45, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)ccn1
InChIKey: ZBJTXGNFKWUOFD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.56, ALogP 6.66, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2C)n1
InChIKey: NPUAKRMYWJOTLS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.55, ALogP 6.06, HBA 6, HBD 2, PSA 89.03, QED 0.35
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2C)n1
InChIKey: OPXHUNQHIWEERC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.53, ALogP 5.45, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2C)ccn1
InChIKey: VWYXMUBOMREMIL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.56, ALogP 6.66, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cccc(NC(=O)c3cccc(C(C)C)c3)c2)n1
InChIKey: ROJPTCGXRHNIRD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.51, ALogP 5.14, HBA 7, HBD 2, PSA 101.92, QED 0.41
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2F)n1
InChIKey: NXSKYUVQJMCLKI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.5, ALogP 5.28, HBA 7, HBD 2, PSA 101.92, QED 0.39
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)cc(C(F)(F)F)c2)n1
InChIKey: KHYNXSBMNXFETH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 508.5, ALogP 6.16, HBA 7, HBD 2, PSA 101.92, QED 0.31
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cccc(NC(=O)c3cccc(C(C)C)c3)c2)ccn1
InChIKey: FODDHYRWTNFLQO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.53, ALogP 6.35, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): CNc1cc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cccc(C(C)C)c3)c2)ccn1
InChIKey: SBRDWSXZGGLNQG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.98, ALogP 7.01, HBA 5, HBD 2, PSA 76.14, QED 0.3
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n1
InChIKey: KPFSWQACGQGZBB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.45, ALogP 5.35, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)F)c3)ccc2C)n1
InChIKey: CLLIAZGFVKRLRZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.45, ALogP 5.23, HBA 8, HBD 2, PSA 111.15, QED 0.36
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(-n4cccc4)c3)ccc2C)n1
InChIKey: DHZLFQDEWDADBD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 477.53, ALogP 5.12, HBA 8, HBD 2, PSA 106.85, QED 0.34
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1
InChIKey: GHRNBCMJJKMYNR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.47, ALogP 5.57, HBA 8, HBD 2, PSA 111.15, QED 0.27
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)ccn1
InChIKey: BOECRTNECUVVNV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 90 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.49, ALogP 6.78, HBA 6, HBD 2, PSA 85.37, QED 0.23
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-HNAYVOBHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition Assay: Inhibitory activity of the compounds for recombinant human chymase was measured by method of Pasztor et al. (Pasztor et al., Acta Biol. Hung. 42:285-95, 1991).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): NCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: SDXBGOVSVBZDFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 305.34, ALogP 2.15, HBA 3, HBD 3, PSA 87.98, QED 0.6
Compound (SMILES): CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: JHEIOMRPOHPNOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.33, ALogP 2.9, HBA 3, HBD 2, PSA 79.03, QED 0.53
Compound (SMILES): O=C(CBr)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: ZULPVLJMGLAURI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.23, ALogP 3.27, HBA 3, HBD 2, PSA 79.03, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: KYRFNMXATSCERT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.44, ALogP 4.13, HBA 4, HBD 2, PSA 74.85, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)c(Br)s1
InChIKey: IYTKICULFNOBMF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 452.33, ALogP 4.89, HBA 4, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): CC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: KWDPLAMGADHVLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.49, ALogP 3.45, HBA 5, HBD 3, PSA 103.95, QED 0.43
Compound (SMILES): CCC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: NKJICQZOBWCZOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 444.52, ALogP 3.84, HBA 5, HBD 3, PSA 103.95, QED 0.42
Compound (SMILES): CCCC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: VWVYKQCGYQYSBY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 458.54, ALogP 4.23, HBA 5, HBD 3, PSA 103.95, QED 0.39
Compound (SMILES): CC(C)C(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: XQKQVXGCURBIRV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.54, ALogP 4.09, HBA 5, HBD 3, PSA 103.95, QED 0.4
Compound (SMILES): CCCCC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: PRDNKGWJUPXSQT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.57, ALogP 4.62, HBA 5, HBD 3, PSA 103.95, QED 0.36
Compound (SMILES): CC(C)CC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: OUIHMFRMZPDWQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.57, ALogP 4.48, HBA 5, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CNC(=O)C6CC6)n5)cc4c23)CCC1
InChIKey: BEBLLYAKUSEQNP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 456.53, ALogP 3.84, HBA 5, HBD 3, PSA 103.95, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CNC(=O)C6CCCC6)n5)cc4c23)CCC1
InChIKey: SGZYCMFPTAWGMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.58, ALogP 4.62, HBA 5, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): O=C(NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)OCc1ccccc1
InChIKey: QNQKERAATOMVGY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.59, ALogP 5.24, HBA 6, HBD 3, PSA 113.18, QED 0.27
Compound (SMILES): CS(=O)(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: FFKXZNOWMXYFDQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.54, ALogP 2.87, HBA 6, HBD 3, PSA 121.02, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc([C@@]3(C)CCN([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-SSOJOUAXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CCNC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: LTLKWTKZXNWTSO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.53, ALogP 3.64, HBA 5, HBD 4, PSA 115.98, QED 0.35
Compound (SMILES): Nc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: PSXNFNPGJHVFNL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.43, ALogP 3.4, HBA 5, HBD 3, PSA 100.87, QED 0.44
Compound (SMILES): Cc1sc(N)nc1-c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIKey: JRYIOTCEXSPQBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.45, ALogP 3.71, HBA 5, HBD 3, PSA 100.87, QED 0.43
Compound (SMILES): CNc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: XMFHANZCKLQQRE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 388.45, ALogP 3.86, HBA 5, HBD 3, PSA 86.88, QED 0.46
Compound (SMILES): N=C(N)Nc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: RFEORNDEYAQLPZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.47, ALogP 3.12, HBA 5, HBD 5, PSA 136.75, QED 0.19
Compound (SMILES): CC(=O)Nc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: DRTGCWJSZYFKKE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 416.46, ALogP 3.78, HBA 5, HBD 3, PSA 103.95, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NC(CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)C(=O)OC(C)(C)C
InChIKey: OVGWBLILHSVMRH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 630.77, ALogP 6.37, HBA 8, HBD 3, PSA 139.48, QED 0.16
Compound (SMILES): CCCc1ccc(-c2nc3ccccc3c(C(=O)O)c2C)cc1
InChIKey: AVHMSIXCRIVXLR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.38, ALogP 4.86, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-LJQANCHMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MKDLVNDURLPYMP-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.45, ALogP 3.05, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(-c3cc(NCCC(=O)O)c4ccccc4n3)cc2)cc1
InChIKey: MFANWYKTNNIZQW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.46, ALogP 5.76, HBA 3, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): NC(CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: UHEKYNNGAINDIF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 474.54, ALogP 3.55, HBA 6, HBD 4, PSA 138.17, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: WIITUDWGVPSKMP-DWXRJYCRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): O=C(O)CCNc1cc(-c2ccc(-c3ccccc3CN3CCOCC3)cc2)nc2ccccc12
InChIKey: SGBOPYBUOHTKHK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.57, ALogP 5.29, HBA 5, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): CS(=O)(=O)Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: QJEQAJUGFHPAIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.53, ALogP 3.36, HBA 6, HBD 2, PSA 108.99, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: WIITUDWGVPSKMP-QYBDOPJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: BIHFJBJRYKIFEA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.61, ALogP 4.53, HBA 6, HBD 2, PSA 108.99, QED 0.41
Compound (SMILES): O=C(O)CCNc1cc(-c2ccc(-c3ccccc3C(F)(F)F)cc2)nc2ccccc12
InChIKey: YSPVSIDYPNVZFB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.43, ALogP 6.47, HBA 3, HBD 2, PSA 62.22, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3CCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: WIITUDWGVPSKMP-HFJWLAOPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): CCc1ccccc1-c1ccc(-c2cc(NCCC(=O)O)c3ccccc3n2)cc1
InChIKey: BCVLGGVWPGFPJE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.49, ALogP 6.02, HBA 3, HBD 2, PSA 62.22, QED 0.4