lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): CC1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCCC4)ccc3c2)cc1
InChIKey: LOTXDFZYMSSJRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 326.44, ALogP 5.02, HBA 2, HBD 0, PSA 27.03, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCC4CCNC4)ccc3c2)cc1
InChIKey: ASDHDZRREGFVSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 326.44, ALogP 4.92, HBA 2, HBD 1, PSA 35.82, QED 0.74
Compound (SMILES): CC[C@@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: TUQVPFOSCLENLF-RUZDIDTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 354.5, ALogP 5.8, HBA 2, HBD 0, PSA 27.03, QED 0.58
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)c1
InChIKey: UEJUKJJOSDYORR-QHCPKHFHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.54, ALogP 3.52, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): CC(C)C1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: JITCFZZJUPHBRG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 368.52, ALogP 6.04, HBA 2, HBD 0, PSA 27.03, QED 0.55
Compound (SMILES): CC(C)CC1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: RHFSRDCQLJSCGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.55, ALogP 6.43, HBA 2, HBD 0, PSA 27.03, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@@H]4CO)ccc3c2)cc1
InChIKey: CFEZMRAKKACDRJ-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 356.47, ALogP 4.38, HBA 3, HBD 1, PSA 47.26, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CO)ccc3c2)cc1
InChIKey: CFEZMRAKKACDRJ-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 356.47, ALogP 4.38, HBA 3, HBD 1, PSA 47.26, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CF)ccc3c2)cc1
InChIKey: CDUGTNJEBHPKQS-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 358.46, ALogP 5.35, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): C[C@@H]1CCCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: ZXKMLLOCABBRCL-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.5, ALogP 5.8, HBA 2, HBD 0, PSA 27.03, QED 0.59
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1
InChIKey: DGKQQEVYYPCMNE-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 425.49, ALogP 3.71, HBA 7, HBD 3, PSA 111.88, QED 0.37
Compound (SMILES): CN(C)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: UKTQGMPJPKODML-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 300.41, ALogP 4.48, HBA 2, HBD 0, PSA 27.03, QED 0.71
Compound (SMILES): CCN(CC)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: JPXFWLSXGHUHRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 328.46, ALogP 5.26, HBA 2, HBD 0, PSA 27.03, QED 0.62
Compound (SMILES): CN(CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1)C(C)(C)C
InChIKey: SUSQCVBERBTURJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 342.49, ALogP 5.65, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): CCN(CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1)C(C)C
InChIKey: NFNZDEVHQMJVQK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.49, ALogP 5.65, HBA 2, HBD 0, PSA 27.03, QED 0.58
Compound (SMILES): CNC(O)Cc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: PTLOGEFRWHLLST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 302.38, ALogP 3.46, HBA 3, HBD 2, PSA 56.05, QED 0.73
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: XDWGEGZDMFHZBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.34, ALogP 4.06, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: SWTAISDIUOZWOE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 3.03, HBA 3, HBD 1, PSA 55.98, QED 0.49
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: WDJUUISIVREQHL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 470.56, ALogP 3.93, HBA 8, HBD 2, PSA 89.3, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: CYAPFFVOYRXNFZ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 405.48, ALogP 3.83, HBA 5, HBD 3, PSA 95.69, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MEWQGNPVNKWBSS-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 419.51, ALogP 3.88, HBA 5, HBD 3, PSA 95.69, QED 0.4
Compound (SMILES): O=C(NCCCc1n[nH]c(=S)[nH]1)c1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: AZDMTLYFRFXZGD-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 419.51, ALogP 3.96, HBA 5, HBD 3, PSA 95.69, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)(C)Cc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FRIRYAGACGIOFP-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.56, ALogP 4.65, HBA 5, HBD 3, PSA 95.69, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCOCC3)cc2)c2ccccc2n1
InChIKey: BYQIIKCYPGKHOY-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 489.6, ALogP 4.42, HBA 6, HBD 3, PSA 104.92, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: JCIVWVZJOHHYOB-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 588.73, ALogP 5.65, HBA 7, HBD 3, PSA 125.23, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XDKBCKDIDNIGIV-RBBKRZOGSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.58, ALogP 4.97, HBA 5, HBD 3, PSA 95.69, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: WUGZBWFREMAISJ-LADGPHEKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 560.68, ALogP 5.04, HBA 7, HBD 3, PSA 125.23, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FREFRJYSKQLKFN-PZJWPPBQSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.56, ALogP 3.39, HBA 6, HBD 4, PSA 107.72, QED 0.33
Compound (SMILES): CC(=O)N1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: CXRXRCFYUZTJSR-JTHBVZDNSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 502.6, ALogP 3.65, HBA 6, HBD 3, PSA 116, QED 0.35
Compound (SMILES): CCCN1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DRAXUTSANKJHDR-LADGPHEKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 502.64, ALogP 4.51, HBA 6, HBD 3, PSA 98.93, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XZCDAPHMYWQDPY-RBBKRZOGSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.57, ALogP 4.21, HBA 6, HBD 3, PSA 104.92, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MOMCZJRIDPUOBK-RBBKRZOGSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: IMAXZHZQJLQAFI-UKILVPOCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 574.71, ALogP 5.43, HBA 7, HBD 3, PSA 125.23, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: ONXPGSKZKJFIFD-RBBKRZOGSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): CC(=O)N1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DAUHEXDIKFZUFM-LADGPHEKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 516.63, ALogP 4.04, HBA 6, HBD 3, PSA 116, QED 0.33
Compound (SMILES): CCCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: HUKXOIMLTBNTPV-UKILVPOCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: QOMQSCJPJZHYPI-JTHBVZDNSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 552.68, ALogP 3.45, HBA 7, HBD 3, PSA 133.07, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: HOQRRVLBMMILPN-JTHBVZDNSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 488.62, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: NBEQYTSXQZAREJ-UKILVPOCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.3
Compound (SMILES): C#CCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: GQPOMTPZRNEORO-UKILVPOCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 512.64, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)c4n[nH]c(=S)[nH]4)C3=O)cc2)c2ccccc2n1
InChIKey: DXSANODVHPAKSB-UFHPHHKVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 516.67, ALogP 5.08, HBA 6, HBD 3, PSA 112.92, QED 0.28
Compound (SMILES): c1cnn(-c2ccc([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cc2)c1
InChIKey: JCEWQICHOLLRDL-WUFINQPMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 458.61, ALogP 4.26, HBA 6, HBD 0, PSA 42.76, QED 0.5
Compound (SMILES): c1cn(-c2ccc([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cc2)cn1
InChIKey: SURMDNBXOGRWFS-WUFINQPMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 458.61, ALogP 4.26, HBA 6, HBD 0, PSA 42.76, QED 0.5
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)ccn1
InChIKey: UYUUPTYHSLMCNS-LOSJGSFVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: CAISPEIKDAWTHS-LOSJGSFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1
InChIKey: VZXHLVQQUPAPMN-BJKOFHAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 393.53, ALogP 3.47, HBA 5, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)nc1
InChIKey: BDWXFGZMHKOMCV-ILBGXUMGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)nc1
InChIKey: YSPPECQFRDJSGQ-ISKFKSNPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 393.53, ALogP 3.47, HBA 5, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1cnc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)cn1
InChIKey: QZAZDEDVSZZTPR-FYYLOGMGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 394.52, ALogP 2.86, HBA 6, HBD 0, PSA 50.72, QED 0.7
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: FJWNUBKVWQZAGY-DHIUTWEWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 396.6, ALogP 5.29, HBA 4, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1
InChIKey: OBOJTPPADQUWFB-FGZHOGPDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 398.57, ALogP 4.13, HBA 5, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cs1
InChIKey: LPYJYKOCMFIQCD-BJKOFHAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 396.6, ALogP 5.29, HBA 4, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)cs1
InChIKey: KAZRKJFTFFKZLF-XZOQPEGZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 398.57, ALogP 4.13, HBA 5, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1ncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)s1
InChIKey: VYEDDDWXKRDQRX-NHCUHLMSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 399.56, ALogP 3.53, HBA 6, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)n1
InChIKey: QMAAXHLTCZIRDL-NHCUHLMSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 399.56, ALogP 3.53, HBA 6, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)[nH]n1
InChIKey: QYLHCEYSEGRWNL-IFMALSPDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 382.51, ALogP 2.79, HBA 5, HBD 1, PSA 53.62, QED 0.78
Compound (SMILES): c1ccn2c([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cnc2c1
InChIKey: ZQTMZQQRQHGNJG-DNQXCXABSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 432.57, ALogP 3.72, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3C(=O)O
InChIKey: GHEBCEHFQAHKRP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of PRAK
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 246.27, ALogP 1.45, HBA 3, HBD 3, PSA 74.35, QED 0.75
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1CCN(C1)C3C(=O)O
InChIKey: YRWZXBDQPAUWNA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of PRAK
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 272.3, ALogP 2.11, HBA 3, HBD 2, PSA 65.56, QED 0.88
Compound (SMILES): CCOC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: RQJGPNVEXHNLIT-MNDPQUGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from mouse CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.49, ALogP 5.03, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCCCC1
InChIKey: JEPDINCGXLHLDF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCCC1
InChIKey: OGVODSDQXYUSDP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at prostanoid TP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.74, ALogP 3.85, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2[nH]ncc21
InChIKey: IOHGCEFLIGUPNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.41, ALogP 2.89, HBA 4, HBD 1, PSA 66.06, QED 0.86
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]ncc21
InChIKey: GQVQHZLEHMPPJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 368.41, ALogP 3.31, HBA 5, HBD 1, PSA 75.02, QED 0.77
Compound (SMILES): Cc1noc2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: NRQAJDJJLLMSNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 3.46, HBA 5, HBD 0, PSA 63.41, QED 0.77
Compound (SMILES): Cc1noc2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: YVVDXXSBUJWADQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 receptor by in vitro binding assay
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.42, ALogP 3.89, HBA 6, HBD 0, PSA 72.37, QED 0.68
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C#N)c(-c3c[nH]c4cc(F)ccc34)n2)CC1
InChIKey: XVLIRDXMQGPGCW-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.45, ALogP 3.24, HBA 5, HBD 3, PSA 109.73, QED 0.62
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A2 at 1 uM by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: GPWQCFMPPCQWRK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.48, ALogP 3.19, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C(N1CCCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: KDDFVDYZIBZTGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.43, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: ARMFMDYRYOKSOW-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1
InChIKey: WWHNHBJMWMVKHQ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 19331 nM (pChEMBL 4.710000038146973)
Descriptors: MW 365.44, ALogP 2.4, HBA 6, HBD 2, PSA 87.45, QED 0.74
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: WUFVFWHZRSJNAV-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 6268 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.87, ALogP 3.49, HBA 4, HBD 3, PSA 85.94, QED 0.64
Compound (SMILES): CCNC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: YTPKEJXVUUNXRA-ZDUSSCGKSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 6995 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CCNC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: YTPKEJXVUUNXRA-CYBMUJFWSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 3883 nM (pChEMBL 5.409999847412109)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CNC(=O)CN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JMOMBPSAYLGZAN-CYBMUJFWSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 2807 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CNC(=O)CN1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: YJIHRITUIVWNPX-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 1769 nM (pChEMBL 5.75)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CNCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: BKBYGIARQARTNG-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 2028 nM (pChEMBL 5.690000057220459)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CN(C)CC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: RJVBVUWFYMRHRI-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 2497 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.93, ALogP 3.24, HBA 5, HBD 2, PSA 77.15, QED 0.67
Compound (SMILES): CC1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: KXNZPASCSDMHFQ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 452.99, ALogP 5.01, HBA 4, HBD 2, PSA 77.15, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c(-c4ccccc4)[nH]c4ccccc34)n2)CC1
InChIKey: ZYWJPJYYTUCZHN-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 3845 nM (pChEMBL 5.420000076293945)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.46, ALogP 3.84, 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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
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: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.5, ALogP 4.14, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: ZKHOXOSYKYODTH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 by HTRF assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.54, ALogP 4.72, HBA 5, HBD 2, PSA 76.24, QED 0.36
Compound (SMILES): COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MBCSWJAXGYYUOD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 by HTRF assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 499.59, ALogP 4.74, HBA 6, HBD 2, PSA 85.47, QED 0.23
Compound (SMILES): COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: SUSFJVCPEPRLCX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.52, ALogP 4.25, HBA 6, HBD 2, PSA 93.31, QED 0.23
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MKTIGUPWZDQDGK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 by HTRF assay
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.58, ALogP 5.03, HBA 6, HBD 2, PSA 93.31, QED 0.19
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1
InChIKey: OPPRLSONSGULSP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 1375 nM (pChEMBL 5.860000133514404)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
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: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
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: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta 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](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: NOOXMSAWFFPGAB-WNGLNPKMSA-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](CC4C5=CC(=O)CC[C@@]53C[C@H]4O)[C@@H]1CC[C@@H]2O
InChIKey: UUZZJVHPOGIHNG-JYGRZSPBSA-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 0.72
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: 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 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.55
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.51, ALogP 2.17, HBA 4, HBD 1, PSA 86.95, QED 0.72
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of cardiac hERG
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of cardiac hERG
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 407.51, ALogP 2.99, HBA 3, HBD 1, PSA 66.64, QED 0.82
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of cardiac hERG
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of cardiac hERG
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of cardiac hERG
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 353.48, ALogP 1.95, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC2 expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1
InChIKey: GHRNBCMJJKMYNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by radioactive filtration assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 528.47, ALogP 5.57, HBA 8, HBD 2, PSA 111.15, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 418.45, ALogP 3.05, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): N=C(N)N1CCCC(C(CS)C(=O)O)C1
InChIKey: HNBJSRXHGCYXNR-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 231.32, ALogP 0.22, HBA 3, HBD 4, PSA 90.41, QED 0.32
Compound (SMILES): O=C(O)C(CS)C1CCCNC1
InChIKey: ZEKJYPSRDZCIDP-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 189.28, ALogP 0.62, HBA 3, HBD 3, PSA 49.33, QED 0.57
Compound (SMILES): N=C(N)Nc1cccc(C(CS)C(=O)O)c1
InChIKey: YHBCRXAIIVZWEW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 239.3, ALogP 1.09, HBA 3, HBD 5, PSA 99.2, QED 0.31
Compound (SMILES): O=C(O)C(CS)CC1CCCNC1
InChIKey: XILWRBHKVRYWMD-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.31, ALogP 1.01, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3NC(=O)N(C)C3=O)cc2)c2ccccc2n1
InChIKey: XTOUSIOCVVYRQR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 418.45, ALogP 3, HBA 5, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3C(=O)NC(=O)N3C)cc2)c2ccccc2n1
InChIKey: LGAMIUMXRWOVGN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 418.45, ALogP 3, HBA 5, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: PFPQINANHHJKFH-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 404.43, ALogP 2.06, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)C3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RWKNBRIIHLUCGT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 418.45, ALogP 2.45, HBA 5, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UEOYACNTKVVWRI-HFZDXXHNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UEOYACNTKVVWRI-QFQXNSOFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-XHCCPWGMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-UZTOHYMASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-WINIVTDRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: FXJADKGLMYYRPW-AJTFRIOCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.48