lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncnc5)cc34)nc12
InChIKey: BIQVQJNGLKCTKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibitory activity against human FAS1
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
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): C=C/C(C)=C/[C@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-MLRMMBSGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
InChIKey: WLIGHAXZSXWZCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100 nM (pChEMBL 7)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100 nM (pChEMBL 7)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity at human recombinant ERbeta
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 286.46, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccncc4)CC3)CN(C)[C@@H]1C2
InChIKey: DKHKTKQQUHFLPD-TXTKFYIRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 420.56, ALogP 2.47, HBA 5, HBD 0, PSA 48.91, QED 0.76
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ncccn4)CC3)CN(C)[C@@H]1C2
InChIKey: DCUMIDJWPPBCIY-SFHLNBCPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 421.55, ALogP 1.87, HBA 6, HBD 0, PSA 61.8, QED 0.75
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C#N)cn4)CC3)CN(C)[C@@H]1C2
InChIKey: UBKRRUJKVYCFGQ-MQSCRBSSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 445.57, ALogP 2.35, HBA 6, HBD 0, PSA 72.7, QED 0.72
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CN(C)[C@@H]1C2
InChIKey: OIKRKSTZZIMNJL-WOIUINJBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.55, ALogP 3.49, HBA 5, HBD 0, PSA 48.91, QED 0.66
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ncccc4OS(=O)(=O)C(F)(F)F)CC3)CN(C)[C@@H]1C2
InChIKey: HXSFAPIPSVCGNS-SFHLNBCPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 568.62, ALogP 2.7, HBA 8, HBD 0, PSA 92.28, QED 0.4
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(OCc5ccccc5)n4)CC3)CN(C)[C@@H]1C2
InChIKey: FXCGZOIUXOVRMD-STROYTFGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 526.68, ALogP 4.05, HBA 6, HBD 0, PSA 58.14, QED 0.48
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(=O)[nH]4)CC3)CN(C)[C@@H]1C2
InChIKey: BNGQXABJFRJMKO-SFHLNBCPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 436.56, ALogP 1.77, HBA 5, HBD 1, PSA 68.88, QED 0.79
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(=O)n4C)CC3)CN(C)[C@@H]1C2
InChIKey: HAFHOGWQDQXSBZ-KCZVDYSFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 450.58, ALogP 1.78, HBA 6, HBD 0, PSA 58.02, QED 0.71
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5ccccc45)CC3)CN(C)[C@@H]1C2
InChIKey: FABFUAOVAJIURP-PRVBGKCFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 469.63, ALogP 4.23, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5ccc(C#N)cc45)CC3)CN(C)[C@@H]1C2
InChIKey: IANUKZYEFHFNGQ-ITLAICGJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 494.64, ALogP 4.1, HBA 5, HBD 0, PSA 59.81, QED 0.55
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc(C)nc5ccccc45)CC3)CN(C)[C@@H]1C2
InChIKey: IVSIANNCOBKAET-AZSVPQILSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 484.64, ALogP 3.94, HBA 5, HBD 0, PSA 48.91, QED 0.56
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5ccccc5n4)CC3)CN(C)[C@@H]1C2
InChIKey: LVHUMTFXKYMKOO-JQYIIUTOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 470.62, ALogP 3.63, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc5ccccc5cn4)CC3)CN(C)[C@@H]1C2
InChIKey: BTROGWFQFNBJSW-DGWZTRNLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 470.62, ALogP 3.63, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nccnc5n4)CC3)CN(C)[C@@H]1C2
InChIKey: GPFKYBOICCEFEI-TXTKFYIRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.59, ALogP 2.42, HBA 7, HBD 0, PSA 74.69, QED 0.58
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc5nccnc5cn4)CC3)CN(C)[C@@H]1C2
InChIKey: PBAMQOGRZCXSFW-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 472.59, ALogP 2.42, HBA 7, HBD 0, PSA 74.69, QED 0.58
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5nonc45)CC3)CN(C)[C@@H]1C2
InChIKey: IXYSHRRKNGKTJW-DNVFCKCGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 461.57, ALogP 2.62, HBA 7, HBD 0, PSA 74.94, QED 0.59
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nonc5c4)CC3)CN(C)[C@@H]1C2
InChIKey: NBFNAWPEIHEEBP-KHCICDEESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.57, ALogP 2.62, HBA 7, HBD 0, PSA 74.94, QED 0.59
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5nsnc45)CC3)CN(C)[C@@H]1C2
InChIKey: RQNQJIVKBHFCBI-DNVFCKCGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 477.63, ALogP 3.08, HBA 7, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5c4)CC3)CN(C)[C@@H]1C2
InChIKey: NCSBHDNNVUROKC-KHCICDEESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 477.63, ALogP 3.08, HBA 7, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nccn5n4)CC3)CN(C)[C@@H]1C2
InChIKey: SLBGLJSBVMFRBB-KCZVDYSFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 460.58, ALogP 2.12, HBA 7, HBD 0, PSA 66.21, QED 0.6
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)CN(C)[C@@H]1C2
InChIKey: CHLMCHGGCOWFHI-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 437.56, ALogP 3.22, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(F)c4)CC3)CN(C)[C@@H]1C2
InChIKey: QNUFECZBPWNNOE-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 437.56, ALogP 3.22, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)CN(C)[C@@H]1C2
InChIKey: VVXWLELWIKRCJZ-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 437.56, ALogP 3.22, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4C#N)CC3)CN(C)[C@@H]1C2
InChIKey: HZHOVOHGWFXBLL-TZBSWOFLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 444.58, ALogP 2.95, HBA 5, HBD 0, PSA 59.81, QED 0.73
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C#N)cc4)CC3)CN(C)[C@@H]1C2
InChIKey: GVDMRBUYVYGHQH-TZBSWOFLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 2.95, HBA 5, HBD 0, PSA 59.81, QED 0.73
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)CN(C)[C@@H]1C2
InChIKey: CFMKYZVCHNZHHU-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)CN(C)[C@@H]1C2
InChIKey: JZKDHOALYJMKLS-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CN(C)[C@@H]1C2
InChIKey: OLESECYJSQJLTK-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 487.57, ALogP 4.1, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)CN(C)[C@@H]1C2
InChIKey: UPYKZJUDJKDDFU-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 487.57, ALogP 4.1, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(O)cc4)CC3)CN(C)[C@@H]1C2
InChIKey: ZDNPWSSMFWMMEH-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 435.57, ALogP 2.78, HBA 5, HBD 1, PSA 56.25, QED 0.8
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)CN(C)[C@@H]1C2
InChIKey: DSVNWTDGURPBDC-JQYIIUTOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 461.61, ALogP 3.28, HBA 5, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): COC(=O)c1ccc(N2CCN(C(=O)[C@@H]3C[C@@H]4Cc5c(cccc5OC)C[C@H]4N(C)C3)CC2)cc1
InChIKey: QETHHTIQYKOZBM-TZBSWOFLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 477.61, ALogP 2.87, HBA 6, HBD 0, PSA 62.32, QED 0.63
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(N)=O)cc4)CC3)CN(C)[C@@H]1C2
InChIKey: CNTJSXKDQRSIGB-PQNGQFLHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 462.59, ALogP 2.18, HBA 5, HBD 1, PSA 79.11, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(N2CCN(C(=O)[C@@H]3C[C@@H]4Cc5c(cccc5OC)C[C@H]4N(C)C3)CC2)cc1
InChIKey: ONKYEMQRNDCNOT-INNMJMHTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.7, ALogP 3.56, HBA 5, HBD 0, PSA 56.33, QED 0.59
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CN(C)[C@@H]1C2
InChIKey: KDQDCWZWDFNVFY-DNRQZRRGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 497.66, ALogP 2.48, HBA 6, HBD 0, PSA 70.16, QED 0.65
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)CN(C)[C@@H]1C2
InChIKey: ZLVRMMBNKIZUHL-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 498.65, ALogP 1.73, HBA 6, HBD 1, PSA 96.18, QED 0.69
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)CN(C)[C@@H]1C2
InChIKey: DXPGUJSZTUBFCW-KHCICDEESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 455.55, ALogP 3.36, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(F)c4C#N)CC3)CN(C)[C@@H]1C2
InChIKey: MNXNPMZAXBEFRJ-UMEGOILYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 462.57, ALogP 3.09, HBA 5, HBD 0, PSA 59.81, QED 0.7
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4C#N)CC3)CN(C)[C@@H]1C2
InChIKey: KPXPZPCOBCPHSK-DZRGJMJISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 489.58, ALogP 2.86, HBA 7, HBD 0, PSA 102.95, QED 0.48
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)CN(C)[C@@H]1C2
InChIKey: NZPLZXHAAOOZIZ-DNVFCKCGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 532.56, ALogP 4.01, HBA 6, HBD 0, PSA 79.16, QED 0.44
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4S(C)(=O)=O)CC3)CN(C)[C@@H]1C2
InChIKey: UAIKZGHSLDSXHH-YOSAUDMPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 542.66, ALogP 2.39, HBA 8, HBD 0, PSA 113.3, QED 0.42
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCCN(c4ccccn4)CC3)CN(C)[C@@H]1C2
InChIKey: RMFJZIZJUUGTGP-MQSCRBSSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 434.58, ALogP 2.86, HBA 5, HBD 0, PSA 48.91, QED 0.74
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: RFYMFMRQYWPZFX-DNRQZRRGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.59, ALogP 3.38, HBA 6, HBD 0, PSA 79.16, QED 0.5
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CC=C(c4ccc(Cl)cc4)CC3)CN(C)[C@@H]1C2
InChIKey: HDLKZPVVWCGZOT-TZBSWOFLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.01, ALogP 4.7, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CC=C(c4ccccn4)CC3)CN(C)[C@@H]1C2
InChIKey: VVYOPKDMKXCLQM-PQNGQFLHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 417.55, ALogP 3.44, HBA 4, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CC=C(c4ncccn4)CC3)CN(C)[C@@H]1C2
InChIKey: DVMFXFNOCDQDLS-KCZVDYSFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.54, ALogP 2.84, HBA 5, HBD 0, PSA 58.56, QED 0.77
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CN(C)[C@@H]1C2
InChIKey: LTEYDHXSVIXJGA-UMEGOILYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 474.61, ALogP 3.24, HBA 5, HBD 1, PSA 70.57, QED 0.63
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCc4c([nH]c5ccccc45)C3)CN(C)[C@@H]1C2
InChIKey: IJWFRTSKNOENFW-MPCDZSKCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.56, ALogP 3.8, HBA 3, HBD 1, PSA 48.57, QED 0.67
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)CN(C)[C@@H]1C2
InChIKey: XKMXJZUDLOFARU-VDKIKQQVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 433.6, ALogP 3.07, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCNCC3)CN(C)[C@@H]1C2
InChIKey: LSPLUDUYNUDLND-JFIYKMOQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 343.47, ALogP 1.16, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)C[C@@]21C
InChIKey: BYVDCSLCMPQTKD-LGTDJHALSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47 cells assessed as blockade of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 588.73, ALogP 7.53, HBA 3, HBD 1, PSA 54.37, QED 0.24
Compound (SMILES): C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(OCC)OCC)cc3)C[C@@]21C
InChIKey: BBQPRPRCQIFLIO-PABOLRIOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47 cells assessed as blockade of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 524.64, ALogP 6.78, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)C[C@@]21C
InChIKey: ZDRUXXZVOLZIBA-LGTDJHALSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47 cells assessed as blockade of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 586.71, ALogP 6.98, HBA 3, HBD 1, PSA 54.37, QED 0.27
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(OCC)OCC)cc3)C[C@@]21C
InChIKey: SUBXROOMJNLXRP-PABOLRIOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47 cells assessed as blockade of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 522.62, ALogP 6.23, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(C)(C)=O)cc3)C[C@@]21C
InChIKey: YSJVBSSZEGNKMZ-GCNJZUOMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47 cells assessed as blockade of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 462.57, ALogP 5.59, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): C[C@]12C[C@H](c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccccc1
InChIKey: QAJXXFBIGIATMT-BYCPBFBASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47 cells assessed as blockade of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 624.76, ALogP 8.11, HBA 3, HBD 1, PSA 54.37, QED 0.23
Compound (SMILES): C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(OCC)OCC)cc3)C[C@@]12C
InChIKey: NVKFRYWNCLQAGR-YNRSWHRWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47 cells assessed as blockade of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 536.65, ALogP 7.19, HBA 5, HBD 0, PSA 61.83, QED 0.28
Compound (SMILES): C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(=O)(O)OCC)cc3)C[C@@]12C
InChIKey: JAKSSRUUMBEEAC-ONBAZCQBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47 cells assessed as blockade of progesterone-induced alkaline phosphatase activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.6, ALogP 6.15, HBA 4, HBD 1, PSA 72.83, QED 0.39
Compound (SMILES): C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(C)(=O)OCC)cc3)C[C@@]12C
InChIKey: LWYLVQVGWUQBSI-IDAMKAECSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47 cells assessed as blockade of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.62, ALogP 6.87, HBA 4, HBD 0, PSA 52.6, QED 0.33
Compound (SMILES): C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(P(C)(=O)O)cc3)C[C@@]12C
InChIKey: USFFLHDSLPEFIH-QYQUYBGJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47 cells assessed as blockade of progesterone-induced alkaline phosphatase activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.57, ALogP 5.83, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Ki = 48.47 nM (pChEMBL 7.320000171661377)
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 BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
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 BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.45, ALogP 2.8, HBA 7, HBD 4, PSA 138.68, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HKDPOFYBYXNETQ-NOZRDPDXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 524.13, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IDOAKQMETXZJBC-NOZRDPDXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 526.14, ALogP 4.99, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-JRFVFWCSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YFVOIZOCKPSNFU-GMKZXUHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 542.14, ALogP 4.37, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CCCN(CCC)c1cc(C(F)(F)F)c(C#N)cn1
InChIKey: NWPDUOPVSFEYPQ-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.29, ALogP 3.6, HBA 3, HBD 0, PSA 39.92, QED 0.82
Compound (SMILES): CCCN(CC1CC1)c1cc(C(F)(F)F)c(C#N)cn1
InChIKey: FLEBQMLITPURNH-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.3, ALogP 3.6, HBA 3, HBD 0, PSA 39.92, QED 0.83