lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HXWLKAXCQLXHML-WGOZWDAUSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): Cc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: KYLXOJOIXAIVQX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.42, ALogP 5.02, HBA 4, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): OCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: HPGCVHHKMXXSAL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.42, ALogP 4.21, HBA 5, HBD 3, PSA 103.37, QED 0.42
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: QKVCYCAAFKGTNA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.45, ALogP 4.86, HBA 5, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): CC(C)OCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: SZVKQFOSCWNKPT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.5, ALogP 5.64, HBA 5, HBD 2, PSA 92.37, QED 0.37
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cnc6ccccc6c5)cc34)nc12
InChIKey: UZNNPFJNMZEOIY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.45, ALogP 4.86, HBA 5, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cccnc5)cc34)nc12
InChIKey: QSDYIYAFRFRSKH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.39, ALogP 3.71, HBA 5, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5ccncc5)cc34)nc12
InChIKey: VCQAGQAPRXRROI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.39, ALogP 3.71, HBA 5, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncnc5)cc34)nc12
InChIKey: BIQVQJNGLKCTKT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.38, ALogP 3.1, HBA 6, HBD 2, PSA 105.26, QED 0.51
Compound (SMILES): CC(C)NCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: NTRCIHPFGKPYRR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.52, ALogP 5.21, HBA 5, HBD 3, PSA 95.17, QED 0.35
Compound (SMILES): CCN(CC)Cc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: HAIHTRCFSLFERU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.55, ALogP 5.56, HBA 5, HBD 2, PSA 86.38, QED 0.35
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4n[nH]c5ncc(-c6cncc7ccccc67)cc45)nc3c2)CC1
InChIKey: AHZUHDSHQGQZRW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.55, ALogP 4.47, HBA 6, HBD 2, PSA 89.62, QED 0.41
Compound (SMILES): c1ccc2c(-c3cnc4[nH]nc(-c5nc6cc(N7CCOCC7)ccc6[nH]5)c4c3)cncc2c1
InChIKey: UQABTPYYEALKPO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.5, ALogP 4.55, HBA 6, HBD 2, PSA 95.61, QED 0.41
Compound (SMILES): COC(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: XIWOLOQEUBVCHM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.43, ALogP 4.5, HBA 6, HBD 2, PSA 109.44, QED 0.41
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: JGSTUMYDBLTVRO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.41, ALogP 4.41, HBA 5, HBD 3, PSA 120.44, QED 0.4
Compound (SMILES): CC(C)NC(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: ISABFXAQXIFBSS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 4.85, HBA 5, HBD 3, PSA 112.24, QED 0.36
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: WALDVLHIHTVOPR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 5.2, HBA 5, HBD 2, PSA 103.45, QED 0.37
Compound (SMILES): COCc1cccc2[nH]c(-c3nn(C)c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: QOPPMJHDHWOCMW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.48, ALogP 4.87, HBA 6, HBD 1, PSA 81.51, QED 0.44
Compound (SMILES): CNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
InChIKey: WLIGHAXZSXWZCO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.46, ALogP 3.43, HBA 6, HBD 3, PSA 104.4, QED 0.4
Compound (SMILES): CCCNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
InChIKey: ITLMSAKDJJHLOE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 4.21, HBA 6, HBD 3, PSA 104.4, QED 0.32
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1
InChIKey: VBYCLUNCQJLFHE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 467.58, ALogP 3.42, HBA 7, HBD 3, PSA 101.65, QED 0.35
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(F)c(F)cc5[nH]4)c3c2)c1
InChIKey: DPAOHEUWPLGQDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.41, ALogP 3.95, HBA 5, HBD 3, PSA 95.17, QED 0.41
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(F)ccc5[nH]4)c3c2)c1
InChIKey: URLYPAWCHVXIAA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 387.42, ALogP 3.81, HBA 5, HBD 3, PSA 95.17, QED 0.43
Compound (SMILES): CNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC(F)(F)F)ccc5[nH]4)c3c2)c1
InChIKey: AJJOCYLKITUOSA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.4, ALogP 4.18, HBA 6, HBD 3, PSA 104.4, QED 0.38
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1
InChIKey: WNOFAMMMUOEJEM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.46, ALogP 3.68, HBA 6, HBD 3, PSA 104.4, QED 0.4
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc(CN(C)C)c5)cc34)nc12
InChIKey: CQLOGIXSWIMBBT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.49, ALogP 3.77, HBA 6, HBD 2, PSA 95.61, QED 0.44
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1C
InChIKey: CPKRSUOVRJCBQP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.51, ALogP 4.13, HBA 6, HBD 3, PSA 104.4, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(C(N)=O)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: PFPMXCLRSRHPJO-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 366.3, ALogP 2.47, HBA 6, HBD 2, PSA 117.26, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BJMBBXFCGSCMCV-CYBMUJFWSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 535.52, ALogP 4.12, HBA 8, HBD 2, PSA 132.81, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: PYQKWFDIHMQDQJ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 535.52, ALogP 4.07, HBA 8, HBD 1, PSA 124.02, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: MZLGPWMELUQSRS-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.52, ALogP 4.5, HBA 7, HBD 2, PSA 114.71, QED 0.39
Compound (SMILES): CO/N=C(\c1ccccn1)C1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2CN)CC1
InChIKey: LKJQBYPVUKVMQU-GMEAVFFOSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 568.56, ALogP 4.67, HBA 9, HBD 1, PSA 128.96, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: SOMBFHHGZYERAW-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 580.57, ALogP 3.94, HBA 8, HBD 2, PSA 126.82, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(c4ncccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: WYICFGQGWWSBFA-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.48, ALogP 3.13, HBA 9, HBD 1, PSA 123.5, QED 0.43
Compound (SMILES): COc1cc(OC)nc(N2CCN(C(=O)c3nc(-c4ccc(OC)c5nc(C(F)(F)F)ccc45)oc3CN)CC2)n1
InChIKey: JQWUZRQDRJVXDJ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 573.53, ALogP 3.15, HBA 11, HBD 1, PSA 141.96, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)N(C)C)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: YEYTXNAIKZAMCI-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 542.54, ALogP 1.94, HBA 8, HBD 1, PSA 135.1, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4cc(C)[nH]n4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: KDJMRVWHETZTTP-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 543.51, ALogP 3.01, HBA 8, HBD 2, PSA 143.47, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BGCHWNIVGPABJF-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.5, ALogP 3.37, HBA 8, HBD 1, PSA 127.68, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(C(F)(F)F)nc12
InChIKey: RUOGJYKOQBFJIG-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.19, ALogP 4.45, HBA 4, HBD 1, PSA 78.16, QED 0.49
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1c[nH]c2ccccc12
InChIKey: LMNYZFUEOJRQSR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 258.28, ALogP 1.21, HBA 3, HBD 1, PSA 62.4, QED 0.65
Compound (SMILES): C=C[C@]12CC[C@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: ZHJRJDWXSJEGFJ-BPSSIEEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=C[C@]12CC[C@@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: ZHJRJDWXSJEGFJ-YUDLKVPISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SEBANXBXZIIACF-ROUUACIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): C=C[C@]12CCC(C)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: PPGVWCDLIZEUNC-PXQJOHHUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C[C@]12CCC(CC)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: UMDUZORANDTFHQ-WLNPFYQQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.5, ALogP 5.42, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C[C@]12CCC(c3ccccc3)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: NUZBYJNMAHLREU-FRSCJGFNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.54, ALogP 6.17, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C=C[C@]12CCC(Cl)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: OLLJVVNZNODEDE-RABCQHRBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 318.89, ALogP 5.21, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): C=C[C@]12CCC(C)=CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: NTNDJRSCZSSPDU-WLNPFYQQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.5, ALogP 5.42, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(C)CC[C@]4(C=C)[C@H]3CC[C@@]21C
InChIKey: CBKGGDSLJHUJSV-LLINQDLYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 322.49, ALogP 5.04, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: HZJNRURPDVTSAA-BPSSIEEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@H]3CC[C@@]21C
InChIKey: XEWBKAVLKISZRR-CPDXTSBQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.48, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): C=C[C@]12CCC(=C)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: AIAPWABHNBRBRB-PXQJOHHUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 298.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: XBIDKWMHMCYHQY-RABCQHRBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.46, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: LLIQXGDINDAREL-RABCQHRBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 286.46, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: LKLIRPMEYRVLFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.42, ALogP 2.63, HBA 7, HBD 4, PSA 130.23, QED 0.54
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: NQHLFCVNEBJHOT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 345.37, ALogP 2.94, HBA 6, HBD 4, PSA 121.61, QED 0.44
Compound (SMILES): Cc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: ADCQRIVAZWFZCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.39, ALogP 3.25, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): Cc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: ZKWWEOIHGRQYDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.45, ALogP 2.8, HBA 7, HBD 4, PSA 138.68, QED 0.41
Compound (SMILES): C[C@H](c1ccccc1)N(C)c1cc(C(F)(F)F)c(C#N)cn1
InChIKey: WSOLZTILLRNJPH-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in MDA-MB-453 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 305.3, ALogP 4.17, HBA 3, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): CC1(C)NC(C)(C)c2cc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc21
InChIKey: NSHCGAYCUQOOPS-WVSUBDOOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 1.25, HBA 10, HBD 5, PSA 137.58, QED 0.41
Compound (SMILES): CC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1
InChIKey: YQDOORANLOODTR-LSCFUAHRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 0.16, HBA 10, HBD 5, PSA 137.58, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(C(C)(C)C)c1O
InChIKey: WILCPLUIPOFNDM-VKUKUQHZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 598.75, ALogP 3.14, HBA 11, HBD 6, PSA 174.88, QED 0.18
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc(C(C)(C)C)c1O
InChIKey: GCZXLSYFHULECQ-HYHFPRINSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 618.74, ALogP 3.45, HBA 11, HBD 6, PSA 174.88, QED 0.17
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ccccc4)sc3n12
InChIKey: AAFMUTYTWRBOGE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.43, ALogP 3.29, HBA 6, HBD 2, PSA 68.24, QED 0.6
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ccc[nH]4)sc3n12
InChIKey: DDOFIMMBCNWUIK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 312.4, ALogP 2.62, HBA 6, HBD 3, PSA 84.03, QED 0.54
Compound (SMILES): COc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIKey: ROCPTTVMVKUQNN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.37, ALogP 3.93, HBA 5, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): O=C(CO)N1CCC[C@@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: FSHWIHXFSFIOAL-HXUWFJFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Erb2 autophosphorylation by cellular clone 24 assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 519.99, ALogP 4.36, HBA 8, HBD 2, PSA 109.7, QED 0.34
Compound (SMILES): O=C(CO)N1CCC[C@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: FSHWIHXFSFIOAL-FQEVSTJZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Erb2 autophosphorylation by cellular clone 24 assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 519.99, ALogP 4.36, HBA 8, HBD 2, PSA 109.7, QED 0.34
Compound (SMILES): CN(CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)CO
InChIKey: XNMHWKJRXNZELF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Erb2 autophosphorylation by cellular clone 24 assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.95, ALogP 3.83, HBA 8, HBD 2, PSA 109.7, QED 0.34
Compound (SMILES): C[C@H](COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)N(C)C(=O)CO
InChIKey: HXMKNGQXLJHQDQ-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Erb2 autophosphorylation by cellular clone 24 assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): C[C@@H](COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)N(C)C(=O)CO
InChIKey: HXMKNGQXLJHQDQ-KRWDZBQOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Erb2 autophosphorylation by cellular clone 24 assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): C[C@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: ZROBAJVGRYCCGH-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Erb2 autophosphorylation by cellular clone 24 assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): C[C@@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: ZROBAJVGRYCCGH-KRWDZBQOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Erb2 autophosphorylation by cellular clone 24 assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): CNc1nc2cc(-c3cccc(CN)c3)sc2n2c(C)cnc12
InChIKey: ZAUQKMTUOLGTHT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 323.43, ALogP 3.42, HBA 6, HBD 2, PSA 68.24, QED 0.61
Compound (SMILES): CNc1nc2cc(-c3cccc(CNC(C)=O)c3)sc2n2c(C)cnc12
InChIKey: IPILWECSKGVOIC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.46, ALogP 3.6, HBA 6, HBD 2, PSA 71.32, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1
InChIKey: VNQKYCSNBORKSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 312.78, ALogP 2.31, HBA 4, HBD 3, PSA 92.42, QED 0.81
Compound (SMILES): CC(C)(C)Nc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: GNZCSGYHILBXLL-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 348.26, ALogP 3.55, HBA 5, HBD 1, PSA 71.95, QED 0.9
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2O)ccc1O
InChIKey: PLOWGXRYQAUKLE-ACCUITESSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  40580 nM (pChEMBL 4.392000198364258)
Descriptors: MW 386.41, ALogP 3.98, HBA 6, HBD 2, PSA 84.58, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)cc1
InChIKey: HTXFWVYBXWDNEV-SDNWHVSQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): CC1(C)c2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: DLRWUHPKQAKXHC-WVSUBDOOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.5, ALogP 1.31, HBA 10, HBD 4, PSA 148.69, QED 0.46
Compound (SMILES): CC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1[O]
InChIKey: ZTWZYJHYVXEYCT-LSCFUAHRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 0.22, HBA 10, HBD 4, PSA 148.69, QED 0.54
Compound (SMILES): CC1(C)CC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O]
InChIKey: QFFVFNDFHJHEHU-QIFOKDCASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 0.07, HBA 10, HBD 4, PSA 148.69, QED 0.53
Compound (SMILES): CC1(C)c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: RGAAOJGPOWXZBC-TXJANDSUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.68, ALogP 1.97, HBA 11, HBD 5, PSA 177.79, QED 0.21
Compound (SMILES): CC1(C)c2ccc(C(=O)NCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2C(C)(C)N1[O]
InChIKey: JPHGWCUCQLEZCX-UQCYUJMQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 602.67, ALogP 2.29, HBA 11, HBD 5, PSA 177.79, QED 0.2
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC(N)=O
InChIKey: YVDVDTCHSKTCEN-FPOVZHCZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 63060 nM (pChEMBL 4.199999809265137)
Descriptors: MW 499.56, ALogP 2.97, HBA 5, HBD 3, PSA 118.36, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(N)=O
InChIKey: WTCWDRYXEBABLL-VABKMULXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 55728 nM (pChEMBL 4.25)
Descriptors: MW 573.7, ALogP 4.09, HBA 6, HBD 3, PSA 118.36, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PGDUTGKQCZHTOQ-QKDODKLFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 17043 nM (pChEMBL 4.769999980926514)
Descriptors: MW 589.68, ALogP 4.58, HBA 5, HBD 3, PSA 118.36, QED 0.29
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C)C#N
InChIKey: KNCKOELQLLGGIP-SSKFGXFMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.57, ALogP 4.39, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-MYKRZTLLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: BWKAHABETZLDBG-AHKZPQOWSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 478.57, ALogP 3.23, HBA 6, HBD 0, PSA 65.45, QED 0.64
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: SIIPNDKXZOTLEA-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.31, ALogP 5.18, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OC)C2)cc1
InChIKey: RZISBFWRHNXABZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.48, ALogP 1.22, HBA 7, HBD 2, PSA 122.24, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC)C2)cc1
InChIKey: PPNXUTAPILQZQN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.5, ALogP 1.61, HBA 7, HBD 2, PSA 122.24, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC(C)C)C2)cc1
InChIKey: AGMWQNDXCWDRDZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 466.56, ALogP 2.24, HBA 7, HBD 2, PSA 122.24, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIKey: NYRVSWKULSLJMD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 466.56, ALogP 2.39, HBA 7, HBD 2, PSA 122.24, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)C(C)C)C2)cc1
InChIKey: UVFPNZAMZZIJLE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.53, ALogP 1.63, HBA 6, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)C(C)CC)C2)cc1
InChIKey: GRFJGGIFOFQTRL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.56, ALogP 2.02, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccccc3)C2)cc1
InChIKey: JQJWNYAMOJOHCE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccccc3C)C2)cc1
InChIKey: SQWKFISUTRRKSE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1
InChIKey: RYUNWXPVOIGBCD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(C)cc3)C2)cc1
InChIKey: LEMMSOIQHPOJRA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(COCC)cc3)C2)cc1
InChIKey: OAXXNDPRBWJXOJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 528.63, ALogP 2.83, HBA 7, HBD 2, PSA 122.24, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)C(C)C)C2)cc1
InChIKey: YFKTVOCECCSHLJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.59, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1
InChIKey: ZXFJUXBYVRDBQU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 520.63, ALogP 1.98, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)Cc3ccncc3)C2)cc1
InChIKey: KLUBFNJJJWONQA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 521.62, ALogP 1.38, HBA 8, HBD 2, PSA 142.97, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCNC2)cc1
InChIKey: CBVWAXQRTCTDDH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 366.44, ALogP 0.74, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC)C2)cc1
InChIKey: UAIMSPBCAMKARB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 16666 nM (pChEMBL 4.7779998779296875)
Descriptors: MW 437.52, ALogP 1.64, HBA 7, HBD 3, PSA 125.04, QED 0.34
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1
InChIKey: ZUAUVLUKHSXGGD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 16666 nM (pChEMBL 4.7779998779296875)
Descriptors: MW 483.59, ALogP 2.63, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)C(C)C)C2)cc1
InChIKey: RZAVXBHMHDOVTM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 16666 nM (pChEMBL 4.7779998779296875)
Descriptors: MW 471.6, ALogP 1.22, HBA 7, HBD 3, PSA 132.88, QED 0.29
Compound (SMILES): CCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: ATUOXIPDZVUQQS-HNDWKTGHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE4 from human EP4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 345.44, ALogP 3.03, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): CCCC/C(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-BJSAIBKMSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at EP2 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCCC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-TXTRBURLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at EP2 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCCC/C=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: PHXOOOCXNKXMBL-WMPMEIDDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.45, ALogP 4.22, HBA 2, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CC(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: HHOFHJTWHYKKJJ-RCFWFJCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 313.4, ALogP 3.44, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): CCCC/C=C(C)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: RWAYWKZUQOPYIW-AXKMAGBMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): CC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: AZIZGTFREXFXEG-LMYCACMUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 327.42, ALogP 3.83, HBA 2, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): C/C(=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: OVWCEHQXEOKSBR-IZJUNRQYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.47, ALogP 4.58, HBA 2, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: PQBSIJBZIHNQIM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 expressed in domain of SMRT
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.53, ALogP 4.88, HBA 4, HBD 4, PSA 113.32, QED 0.23
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: IYAKWGOJXQIXSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 271.39, ALogP 4.46, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: XHYZSHVRUWFCNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 287.39, ALogP 4.16, HBA 5, HBD 1, PSA 46.51, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: DVNGUIAUHYPPNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 302.36, ALogP 4.06, HBA 6, HBD 1, PSA 80.42, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: XAEJIFARBQJLML-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 282.37, ALogP 4.02, HBA 5, HBD 1, PSA 61.07, QED 0.86