lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: IZNDXKIRFLMXIW-LYKKTTPLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.47, ALogP 1.09, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: OBQXNVXJMUPSRH-LOACHALJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.44, ALogP 0.7, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1C(=O)NCC1c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: OICURQWOFDGPNS-FUHYEJFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.54, ALogP 2.1, HBA 5, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)NC1CCCC1)NO
InChIKey: PRACZKROELLVMQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 256.35, ALogP 1.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NC1CCCC1)NO
InChIKey: NLFOGCNUIMUZSG-GJZGRUSLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.49, ALogP 0.65, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIKey: JWCUSQCZMQIBMR-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proximity assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 324.26, ALogP 3.36, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-VOYUZAMQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-fused human RXR-alpha expressed in HEK293 cells assessed as receptor-mediated transcriptional activity treated 24 hrs after transfection measured 48 hrs post-transfection by dual luciferase reporter assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: KVOKJFRUAUXLHL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
InChIKey: MTGACTLWRZXJNY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Nc1ccc(S(N)(=O)=O)nc1
InChIKey: SFCUESWCLXDTCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 173.2, ALogP -0.69, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): OC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-NWDGAFQWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length ERalpha (unknown origin) after 24 hrs by ERE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to SST4 receptor (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YPWSGCQYXRRYDF-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPYY2 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 4007.45
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12
InChIKey: OUZUXYQXCXYGMX-IBGZPJMESA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): Cc1ccc(C(NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1
InChIKey: OKFARBMRDHCVLP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 449.99, ALogP 4.73, HBA 7, HBD 2, PSA 80.55, QED 0.4
Compound (SMILES): Cn1cc(C2=C(c3nn(CCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: BDYUCALGCSDPCI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 456.51, ALogP 1.82, HBA 8, HBD 1, PSA 94.28, QED 0.46
Compound (SMILES): CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: PCTRLDFLNMQXLS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.59, ALogP 3.26, HBA 8, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: UUIPRATXTHJYHH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: XVGBJXUAVWXLJX-LSDHHAIUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.44, ALogP 1.86, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: LWXNVKYRDMMGBS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: DAGWCJGDWGPDPA-JKSUJKDBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: WFNAWUGSMGCUGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)cc1
InChIKey: UPGCHGPZKCQKNK-JKSUJKDBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: NWDGFYIDKSNNQH-ROUUACIJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 432.52, ALogP 0.95, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: FEANGDQVGBXDMV-DLBZAZTESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.49, ALogP 0.56, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: HFFOCGFIJMCQCW-HOTGVXAUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.47, ALogP 1.23, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-LSDHHAIUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: IZNDXKIRFLMXIW-LYKKTTPLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 404.47, ALogP 1.09, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: OBQXNVXJMUPSRH-LOACHALJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 390.44, ALogP 0.7, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1C(=O)NCC1c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: OICURQWOFDGPNS-FUHYEJFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.54, ALogP 2.1, HBA 5, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)NC1CCCC1)NO
InChIKey: PRACZKROELLVMQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 256.35, ALogP 1.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NC1CCCC1)NO
InChIKey: NLFOGCNUIMUZSG-GJZGRUSLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 396.49, ALogP 0.65, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-VOYUZAMQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay
Measurement: Kd = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: KVOKJFRUAUXLHL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
InChIKey: MTGACTLWRZXJNY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Nc1ccc(S(N)(=O)=O)nc1
InChIKey: SFCUESWCLXDTCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial CA5A preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 30650 nM (pChEMBL 4.510000228881836)
Descriptors: MW 173.2, ALogP -0.69, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): OC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-NWDGAFQWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of fluorescein-tagged estrogen binding to GST-tagged ERalpha (unknown origin) ligand binding domain after 1 hr by LanthaScreen TR-FRET assay
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 preincubated for 10 mins followed by protein addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to NK1 receptor (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YPWSGCQYXRRYDF-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human NPYY1 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 4007.45
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12
InChIKey: OUZUXYQXCXYGMX-IBGZPJMESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human U2OS cells after 1 hr by beta-arrestin GFP reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): Cc1ccc(C(NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1
InChIKey: OKFARBMRDHCVLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.99, ALogP 4.73, HBA 7, HBD 2, PSA 80.55, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5-HT2B receptor
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: UUIPRATXTHJYHH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: XVGBJXUAVWXLJX-LSDHHAIUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.44, ALogP 1.86, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: DAGWCJGDWGPDPA-JKSUJKDBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-VOYUZAMQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of RXRalpha (unknown origin)
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: KVOKJFRUAUXLHL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
InChIKey: MTGACTLWRZXJNY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Nc1ccc(S(N)(=O)=O)nc1
InChIKey: SFCUESWCLXDTCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 173.2, ALogP -0.69, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial CA5A preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): OC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-NWDGAFQWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluorescein-tagged estrogen binding to GST-tagged ERbeta (unknown origin) ligand binding domain after 1 hr by LanthaScreen TR-FRET assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YPWSGCQYXRRYDF-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human NPYY1 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 4007.45
Compound (SMILES): Cc1ccc(C(NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1
InChIKey: OKFARBMRDHCVLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 449.99, ALogP 4.73, HBA 7, HBD 2, PSA 80.55, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of rat 5-HT1B receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: KVOKJFRUAUXLHL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor using 3.12 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
InChIKey: MTGACTLWRZXJNY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor using 3.12 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
Measurement: Ki = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Nc1ccc(S(N)(=O)=O)nc1
InChIKey: SFCUESWCLXDTCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human CA3 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.2, ALogP -0.69, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): OC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-NWDGAFQWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at full length ERbeta (unknown origin) assessed as reduction in E2 induced response after 24 hrs by cell based ERE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 26S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): Cc1ccc(C(NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1
InChIKey: OKFARBMRDHCVLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.99, ALogP 4.73, HBA 7, HBD 2, PSA 80.55, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5-HT1A receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: KVOKJFRUAUXLHL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
InChIKey: MTGACTLWRZXJNY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Nc1ccc(S(N)(=O)=O)nc1
InChIKey: SFCUESWCLXDTCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 173.2, ALogP -0.69, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human CA3 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 26S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in V79 MZ cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of human mu opioid receptor
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: KVOKJFRUAUXLHL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by Eadie-Hofstee plot analysis
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
InChIKey: MTGACTLWRZXJNY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by Eadie-Hofstee plot analysis
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Nc1ccc(S(N)(=O)=O)nc1
InChIKey: SFCUESWCLXDTCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 173.2, ALogP -0.69, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 26S proteasome using Suc-LLVY-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin)
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in human RPMI8226 cells using Suc-LLVY-MCA as substrate after 24 to 48 hrs by luminescence-based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in renal leiomyoblastoma cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2 (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 30 mins by cell-based FLIPR assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in renal leiomyoblastoma cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 30 mins by cell-based FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34