lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccccc1O
InChIKey: VTTVOWODYFXGJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 296.33, ALogP 2.55, HBA 3, HBD 4, PSA 85.35, QED 0.6
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: UJCVXWLSXCRHLZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.49, ALogP 4.53, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1ccc(-c2ccccc2)c(F)c1
InChIKey: RWRSAYHAZBVTII-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.47, ALogP 5.14, HBA 2, HBD 3, PSA 65.12, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
InChIKey: PLHKTXYJCYEKDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.84, HBA 5, HBD 1, PSA 84.48, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIKey: RWFBHHNEDFDSPE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.91, ALogP 5.49, HBA 5, HBD 1, PSA 84.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): C[C@@H]1OCCO[C@@H]1C[N+](C)(C)C.[I-]
InChIKey: NYVTVOQPSVCFEJ-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccncc2)c(Cl)c1
InChIKey: WQQNYFFWISBZNB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 assessed after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1Sc1ccncc1
InChIKey: VGQCOWWMSJJMKU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 assessed after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: KYQDCEXEJARJQR-CBBWQLFWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 322.41, ALogP -0.07, HBA 5, HBD 5, PSA 105.31, QED 0.54
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccccc2F)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: KBVBVWYAKQVNNW-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 284.29, ALogP -1.23, HBA 5, HBD 5, PSA 105.31, QED 0.48
Compound (SMILES): OC[C@H]1N/C(=N\Cc2cccc(F)c2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: IEMXTXDXUYPRHU-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 284.29, ALogP -1.23, HBA 5, HBD 5, PSA 105.31, QED 0.48
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: BQHXLVRLDGOOJK-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 266.3, ALogP -1.37, HBA 5, HBD 5, PSA 105.31, QED 0.46
Compound (SMILES): Cc1ccccc1C/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DXOJFSBMLCHFJT-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 280.32, ALogP -1.06, HBA 5, HBD 5, PSA 105.31, QED 0.49
Compound (SMILES): Cc1cccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIKey: YCCNZNZQZKBAOG-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 280.32, ALogP -1.06, HBA 5, HBD 5, PSA 105.31, QED 0.49
Compound (SMILES): Cc1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QGRRHVRVRHDODY-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Competitive inhibition of Escherichia coli beta-galactosidase assessed as p-nitrophenyl-beta-D-galactopyranoside substrate hydrolysis by UV/Vis spectroscopy
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 280.32, ALogP -1.06, HBA 5, HBD 5, PSA 105.31, QED 0.49
Compound (SMILES): CCC/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LIWBMOANWHCHAN-VGRMVHKJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 218.25, ALogP -2.16, HBA 5, HBD 5, PSA 105.31, QED 0.37
Compound (SMILES): CCCCCCC/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: XOEPKXNFJYTFLJ-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 274.36, ALogP -0.6, HBA 5, HBD 5, PSA 105.31, QED 0.4
Compound (SMILES): OC[C@H]1N/C(=N\CCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: IBWPCRZCROGJCY-ZOBORPQBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 294.35, ALogP -0.94, HBA 5, HBD 5, PSA 105.31, QED 0.45
Compound (SMILES): OC[C@H]1N/C(=N\C2CC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: SPASZKJKXKMWJL-VGRMVHKJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 216.24, ALogP -2.41, HBA 5, HBD 5, PSA 105.31, QED 0.35
Compound (SMILES): OC[C@H]1N/C(=N\C2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LIPYOJRMSNSLPB-VPOLOUISSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 258.32, ALogP -1.24, HBA 5, HBD 5, PSA 105.31, QED 0.43
Compound (SMILES): OC[C@H]1N/C(=N\CC2CC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: KBOHQVBIMYGTHT-RYPBNFRJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 230.26, ALogP -2.16, HBA 5, HBD 5, PSA 105.31, QED 0.38
Compound (SMILES): OC[C@H]1N/C(=N\CC2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QCVHZANWYMXGTD-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 272.35, ALogP -0.99, HBA 5, HBD 5, PSA 105.31, QED 0.45
Compound (SMILES): OC[C@H]1N/C(=N\CC2CCCCCC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CMGWVGRBQOBCHY-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 286.37, ALogP -0.6, HBA 5, HBD 5, PSA 105.31, QED 0.45
Compound (SMILES): N=C1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: KIFBXZRNIGNERW-MGCNEYSASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 176.17, ALogP -2.99, HBA 5, HBD 6, PSA 116.8, QED 0.25
Compound (SMILES): O=C1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AJJXPYDGVXIEHE-MGCNEYSASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 177.16, ALogP -3.44, HBA 5, HBD 5, PSA 110.02, QED 0.29
Compound (SMILES): CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: RZWUVNLTQGLJCA-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 417.47, ALogP 3.66, HBA 8, HBD 1, PSA 104.74, QED 0.69
Compound (SMILES): CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
InChIKey: MALUDQJRFWLZQG-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 416.48, ALogP 4.26, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: AVVKTTRYZQZYQY-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 434.47, ALogP 4.4, HBA 7, HBD 1, PSA 91.85, QED 0.61
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)cnc1O2
InChIKey: CFGIPEFZRVYXID-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 417.47, ALogP 3.66, HBA 8, HBD 1, PSA 104.74, QED 0.69
Compound (SMILES): COC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: GXOBAIFEPOPJJA-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 450.47, ALogP 3.78, HBA 8, HBD 1, PSA 101.08, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCOCC3)cc12
InChIKey: NBQMQFRPAJCJKY-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCCOC3)cc12
InChIKey: HPMNONWWSUHESS-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3CCOCC3)cc12
InChIKey: YAIILFXOQLIACI-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 432.46, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): CC1(C)C=C(c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)CCO1
InChIKey: PVRPBUIVTLGNNB-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.49, ALogP 4.56, HBA 7, HBD 1, PSA 91.85, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(N3CCOCC3)cc12
InChIKey: PQIYMULTKYMCAI-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 433.44, ALogP 2.81, HBA 8, HBD 1, PSA 95.09, QED 0.62
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1
InChIKey: XDXKCXYAVKKRNF-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 438.46, ALogP 4.95, HBA 6, HBD 1, PSA 82.62, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1
InChIKey: WNWBYUIGGUXYAA-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.45, ALogP 4.52, HBA 7, HBD 1, PSA 106.41, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(-c3ccnc(F)c3)cc12
InChIKey: MXGKIAXWSDJQEC-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): CC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: HVHWAHSJCSERGA-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 428.47, ALogP 4.37, HBA 6, HBD 1, PSA 82.62, QED 0.46
Compound (SMILES): COC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: NSZIOJJFVANMBW-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 444.47, ALogP 3.75, HBA 7, HBD 1, PSA 91.85, QED 0.48
Compound (SMILES): CC(C)(O)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: KAUGEXWMBITOIF-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 430.44, ALogP 3.1, HBA 7, HBD 2, PSA 102.85, QED 0.45
Compound (SMILES): CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
InChIKey: GKKFBOARESVMBW-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 442.45, ALogP 3.36, HBA 7, HBD 1, PSA 91.85, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SPUIRELLQQZNEL-JPYSFOGZSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human PR3 using keto-D-DY-FRET as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1206.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NC1CCCCC1
InChIKey: HTJKIAGROZBWBD-CAVYSCNFSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.71, ALogP 3.23, HBA 5, HBD 4, PSA 133.47, QED 0.26
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)O)C4)no2)cc1Cl
InChIKey: GATYYZKXXCNCED-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 471.94, ALogP 4.9, HBA 7, HBD 1, PSA 97.92, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)O)CC4)no2)cc1C#N
InChIKey: ZMLPTFHGLRILHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.53, ALogP 4.33, HBA 7, HBD 1, PSA 112.48, QED 0.53
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
InChIKey: GDFRODAXFYJBKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.93, ALogP 4.52, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1
InChIKey: PVRJSOWSQUNARV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as phosphorylation of histone H3 after 24 hrs by checkpoint abrogation cellular assay
Measurement: EC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 368.44, ALogP 3.4, HBA 5, HBD 1, PSA 71.84, QED 0.59
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)cnn2cccc12)C(C)(C)C
InChIKey: PNFSAIKBTUBIOW-SECBINFHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 260.34, ALogP 2.28, HBA 4, HBD 2, PSA 72.42, QED 0.89
Compound (SMILES): CC1(C)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: OJOPEZPLUQZWLY-GFCCVEGCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 272.35, ALogP 2.42, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@H](Nc1c(C(N)=O)cnn2cccc12)C(C)(C)C
InChIKey: PNFSAIKBTUBIOW-VIFPVBQESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 260.34, ALogP 2.28, HBA 4, HBD 2, PSA 72.42, QED 0.89
Compound (SMILES): CC1(C)CCC[C@@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: OJOPEZPLUQZWLY-LBPRGKRZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 272.35, ALogP 2.42, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): NC(=O)c1cnn2cccc2c1NC1CCCC1
InChIKey: ZBSVAMAKPQOWFS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 244.3, ALogP 1.79, HBA 4, HBD 2, PSA 72.42, QED 0.86
Compound (SMILES): CC1(C)[C@@H](O)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: NQMVPZBPGADIQN-NEPJUHHUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.35, ALogP 1.39, HBA 5, HBD 3, PSA 92.65, QED 0.8
Compound (SMILES): CC1(C)[C@H](O)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: NQMVPZBPGADIQN-VXGBXAGGSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 288.35, ALogP 1.39, HBA 5, HBD 3, PSA 92.65, QED 0.8
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@]1(C)O
InChIKey: POBDSPXBIIAMTG-WBMJQRKESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@@]1(C)O
InChIKey: POBDSPXBIIAMTG-MLGOLLRUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)C[C@@](C)(O)C[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: RMCFFPUQAHGNPG-WBMJQRKESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)C[C@](C)(O)C[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: RMCFFPUQAHGNPG-MLGOLLRUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 302.38, ALogP 1.78, HBA 5, HBD 3, PSA 92.65, QED 0.81
Compound (SMILES): CC1(C)[C@H](N)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: WJOHFIWALCWIHK-VXGBXAGGSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 287.37, ALogP 1.36, HBA 5, HBD 3, PSA 98.44, QED 0.79
Compound (SMILES): CC1(C)[C@@H](N)CC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: WJOHFIWALCWIHK-NWDGAFQWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 287.37, ALogP 1.36, HBA 5, HBD 3, PSA 98.44, QED 0.79
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@@]1(C)N
InChIKey: CLYUZZLJBLEOOA-MLGOLLRUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 301.39, ALogP 1.75, HBA 5, HBD 3, PSA 98.44, QED 0.8
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@]1(C)N
InChIKey: CLYUZZLJBLEOOA-WBMJQRKESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 301.39, ALogP 1.75, HBA 5, HBD 3, PSA 98.44, QED 0.8
Compound (SMILES): C[C@]1(O)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QJPWFJUJHXVLEI-RISCZKNCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 274.32, ALogP 1.15, HBA 5, HBD 3, PSA 92.65, QED 0.78
Compound (SMILES): C[C@@]1(O)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QJPWFJUJHXVLEI-BXUZGUMPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 274.32, ALogP 1.15, HBA 5, HBD 3, PSA 92.65, QED 0.78
Compound (SMILES): C[C@]1(CO)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: GATQRZORHMQKNV-IUODEOHRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 288.35, ALogP 1.4, HBA 5, HBD 3, PSA 92.65, QED 0.79
Compound (SMILES): C[C@@]1(CO)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: GATQRZORHMQKNV-DOMZBBRYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 288.35, ALogP 1.4, HBA 5, HBD 3, PSA 92.65, QED 0.79
Compound (SMILES): C[C@]1(C#N)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QASDPHCNHAXDKX-IUODEOHRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 283.34, ALogP 1.93, HBA 5, HBD 2, PSA 96.21, QED 0.9
Compound (SMILES): C[C@@]1(C#N)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: QASDPHCNHAXDKX-DOMZBBRYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.34, ALogP 1.93, HBA 5, HBD 2, PSA 96.21, QED 0.9
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-RISCZKNCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@@]1(F)CCC[C@@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-SMDDNHRTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-BXUZGUMPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by caliper assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): COc1cccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)c1
InChIKey: YVRDRPULJUBXDP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.39, ALogP 3.63, HBA 6, HBD 0, PSA 66.49, QED 0.49
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2o1
InChIKey: AWIYENNAQNLAIM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377.36, ALogP 3.53, HBA 7, HBD 0, PSA 100.4, QED 0.29
Compound (SMILES): CCCOc1ccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: VSLMTCQATYFISV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 390.44, ALogP 4.41, HBA 6, HBD 0, PSA 66.49, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: GBHJIQHETMVFEI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.44, ALogP 4.4, HBA 6, HBD 0, PSA 66.49, QED 0.44
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCCc3ccccc3)cc2o1
InChIKey: IJLZGVSYWKRHDG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.39, ALogP 3.66, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): COc1ccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1OC
InChIKey: PTUQCGLQQXQJTC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 392.41, ALogP 3.63, HBA 7, HBD 0, PSA 75.72, QED 0.45
Compound (SMILES): COc1cc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc(OC)c1OC
InChIKey: XZPXPOMFAVMLND-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 422.44, ALogP 3.64, HBA 8, HBD 0, PSA 84.95, QED 0.4
Compound (SMILES): O=C(Cn1ccnc1)c1cccc(OCc2ccccc2)c1
InChIKey: SAFQGPPQYJBSGC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 292.34, ALogP 3.35, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(OCc2ccccc2)cc1
InChIKey: UEGZYLZJTBGZHA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 292.34, ALogP 3.35, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(OCc2cccc(OC(F)(F)F)c2)cc1
InChIKey: NKEIHIVPCRJXRP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.33, ALogP 4.24, HBA 5, HBD 0, PSA 53.35, QED 0.58
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: QZNDMLVGBBEGFT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 337.34, ALogP 3.25, HBA 6, HBD 0, PSA 87.26, QED 0.38
Compound (SMILES): N#Cc1cccc(COc2ccc(C(=O)Cn3ccnc3)cc2)c1
InChIKey: SCEMFZFICLOMHW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 317.35, ALogP 3.22, HBA 5, HBD 0, PSA 67.91, QED 0.65
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: XGCWOEMEEDZFNM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.33, ALogP 4.24, HBA 5, HBD 0, PSA 53.35, QED 0.58
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(OCc2cccnc2)cc1
InChIKey: RREMZBZSESFIKG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 1397 nM (pChEMBL 5.860000133514404)
Descriptors: MW 293.33, ALogP 2.74, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): O=C(CC1C=CCC1)N1CC2CC(C1)N2
InChIKey: SCQZDZCGZMOONT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 206.29, ALogP 0.92, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)CN31
InChIKey: FWKBFPFKHVTISW-YKNBVUCPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 > 83 nM (pChEMBL 7.080999851226807)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@H](C)CN31
InChIKey: FWKBFPFKHVTISW-KMYSVGJSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@@H](C)CN31
InChIKey: FWKBFPFKHVTISW-RWNMLDIDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31
InChIKey: YUFDLDKPRBELKV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.84, ALogP 1.68, HBA 7, HBD 2, PSA 113.77, QED 0.63
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(C(F)(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: BIWANTQRBZHDNP-FHZAEYJHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.35, ALogP 1.88, HBA 7, HBD 2, PSA 113.77, QED 0.46
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(C(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: OHJASJJMGQDYNR-FHZAEYJHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 438.36, ALogP 1.8, HBA 7, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): COCc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31
InChIKey: LOKRLVDIXVYVSI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.41, ALogP 1, HBA 8, HBD 2, PSA 123, QED 0.67
Compound (SMILES): CC1CN2c3c(cc4c(C5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1
InChIKey: QKEHSEZUBTWJJC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.42, ALogP 1.73, HBA 7, HBD 2, PSA 113.77, QED 0.67
Compound (SMILES): CC1CN2c3c(cc4c(C(C)(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1
InChIKey: QSLVDRVWWJPQIM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.46, ALogP 2.16, HBA 7, HBD 2, PSA 113.77, QED 0.6
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)CC(C)CN31
InChIKey: ZTIMRGPSOAADPP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.41, ALogP 2.03, HBA 6, HBD 2, PSA 104.54, QED 0.66
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(Cl)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: XLGIJKUFLIGITI-DDZXGWPLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.8, ALogP 1.51, HBA 7, HBD 2, PSA 113.77, QED 0.62
Compound (SMILES): COc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIKey: JTGPFBMJIYJYNZ-CYVIZDSUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 418.38, ALogP 0.87, HBA 8, HBD 2, PSA 123, QED 0.65
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: SBWCMUMKNBMKNA-DDZXGWPLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.37, ALogP 0.44, HBA 8, HBD 3, PSA 139.79, QED 0.54
Compound (SMILES): O=c1ccc(Br)c2n1C[C@H]1CNC[C@@H]2C1
InChIKey: QGUJDQNVLMZXLT-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of alpha4beta2* nAChR high affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=C(CC1C=CCC1)N1CC2CC(C1)N2
InChIKey: SCQZDZCGZMOONT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 206.29, ALogP 0.92, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIKey: FWKBFPFKHVTISW-FCEXRKLGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)CN31
InChIKey: FWKBFPFKHVTISW-YKNBVUCPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64