lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccncc3)CC2)c1
InChIKey: AZITUYMXYOKNPR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 366.41, ALogP 3.62, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SWZUPEQPZWJDHL-ALERXTORSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1010.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: HGRHQWCWFHOWIV-MLJCCNOUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 713.85, ALogP 3.2, HBA 10, HBD 3, PSA 182.33, QED 0.29
Compound (SMILES): CCOC(=O)c1nnn(-c2ccccc2C(F)(F)F)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: GCNBHSRPOJSVEL-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 185.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 389.33, ALogP 1.24, HBA 8, HBD 3, PSA 117.7, QED 0.64
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(OC(F)(F)F)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: RZOOSYBMILQOFM-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.33, ALogP 1.12, HBA 9, HBD 3, PSA 126.93, QED 0.59
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(F)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: JWOZTOPJXZAGKD-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 151.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.32, ALogP 0.36, HBA 8, HBD 3, PSA 117.7, QED 0.65
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: OOOSNCYVMCYHSN-GTNLGMRDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 190.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.22, ALogP 1.53, HBA 8, HBD 3, PSA 117.7, QED 0.64
Compound (SMILES): CCOC(=O)c1nnn(-c2ccccc2[N+](=O)[O-])c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: YCOVOZVFBCRBQX-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 366.33, ALogP 0.13, HBA 10, HBD 3, PSA 160.84, QED 0.35
Compound (SMILES): CCOC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: XDGACGSKFPJCJU-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 366.33, ALogP 0.13, HBA 10, HBD 3, PSA 160.84, QED 0.35
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: UYIAXLINOILKDP-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.33, ALogP 0.13, HBA 10, HBD 3, PSA 160.84, QED 0.35
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc3c(c2)oc2ccccc23)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: ZQQDMBSDXXVTFN-JSKJEHKMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 411.41, ALogP 2.12, HBA 9, HBD 3, PSA 130.84, QED 0.41
Compound (SMILES): CCOC(=O)c1nnn(-c2cc3oc4ccccc4c3cc2OC)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: SZVQDPNPYDVFCV-MWECQKEOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.44, ALogP 2.13, HBA 10, HBD 3, PSA 140.07, QED 0.37
Compound (SMILES): CCOC(=O)c1nnn(-c2ccccc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: KXYBHXXUHKZGGM-HERUPUMHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 134.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 321.33, ALogP 0.22, HBA 8, HBD 3, PSA 117.7, QED 0.65
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(C)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: HLZHRCZHRUVWRZ-LKTVYLICSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 163.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 335.36, ALogP 0.53, HBA 8, HBD 3, PSA 117.7, QED 0.66
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(-c3ccccc3)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: CTWKBKNDVAACMM-MRFFXTKBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 214.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 397.43, ALogP 1.89, HBA 8, HBD 3, PSA 117.7, QED 0.52
Compound (SMILES): CCOC(=O)c1nnn(-c2cc(OC)ccc2OC)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: IKGISHGTYWZNBZ-RWJJJZRFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 149.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 381.39, ALogP 0.24, HBA 10, HBD 3, PSA 136.16, QED 0.55
Compound (SMILES): CCOC(=O)c1nnn(-c2ccccc2Br)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: FVGHVDJMVCMHDE-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 146.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 400.23, ALogP 0.98, HBA 8, HBD 3, PSA 117.7, QED 0.62
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(Br)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
InChIKey: XMRKJAXKIRJPFH-YZMDESFKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by nonradioactive fluorescence glucose uptake assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 400.23, ALogP 0.98, HBA 8, HBD 3, PSA 117.7, QED 0.62
Compound (SMILES): C[C@@]1(Cc2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: YTAUKHWHPMKCFO-SSEXGKCCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.57, ALogP 5.45, HBA 6, HBD 1, PSA 93.78, QED 0.3
Compound (SMILES): C[C@@]1([C@@H](O)c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: BOAOAHFCFGGWPW-JDXGNMNLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 529.57, ALogP 4.94, HBA 7, HBD 2, PSA 114.01, QED 0.3
Compound (SMILES): C[C@@]1([C@H](O)c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: BOAOAHFCFGGWPW-DGPALRBDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 529.57, ALogP 4.94, HBA 7, HBD 2, PSA 114.01, QED 0.3
Compound (SMILES): C[C@@]1(c2nc3ccccc3o2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: CUIWBYKIKNCQJM-PMERELPUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 540.55, ALogP 5.5, HBA 8, HBD 1, PSA 119.81, QED 0.26
Compound (SMILES): C[C@@]1(c2nc3ccccc3s2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: QKEDYULXVMFFDO-PMERELPUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 556.62, ALogP 5.97, HBA 8, HBD 1, PSA 106.67, QED 0.24
Compound (SMILES): C[C@]1(Cc2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: YTAUKHWHPMKCFO-PMERELPUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 513.57, ALogP 5.45, HBA 6, HBD 1, PSA 93.78, QED 0.3
Compound (SMILES): C=Cc1cc(C(NC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1
InChIKey: GLOZUFBHEVESCL-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of Hepatitis C virus genotype 1a full length NS3/2K-NS4A protease D168V mutant using Ac-DED(Edans)EEAbupsi[COO]ASK(Dabcyl)-NH2 as substrate incubated for 10 mins prior to substrate addition by FRET analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 803.82, ALogP 7.93, HBA 10, HBD 3, PSA 174.91, QED 0.11
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2C[C@@H](C(N)=O)N(C(=O)c3coc4ccccc34)C2)n(CC)n1
InChIKey: VSEJBALUHIPEBF-PBHICJAKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.47, ALogP 1.71, HBA 6, HBD 2, PSA 123.46, QED 0.62
Compound (SMILES): CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12
InChIKey: NCHSTBMDNNMMEJ-BEFAXECRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 1.88, HBA 6, HBD 2, PSA 109.47, QED 0.61
Compound (SMILES): CS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: DAHAQNBXVIITQZ-FOCLMDBBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Competitive inhibition of mouse brain membrane MAGL preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.55, ALogP 5.13, HBA 6, HBD 0, PSA 90.13, QED 0.3
Compound (SMILES): C[S+]([O-])/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: WPXKQCIXDYJFEN-FOCLMDBBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Competitive inhibition of mouse brain membrane MAGL preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.55, ALogP 5.46, HBA 5, HBD 0, PSA 79.05, QED 0.23
Compound (SMILES): CSC(=O)CCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: XRLYGLZYTDVTOA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 387.55, ALogP 5.65, HBA 5, HBD 0, PSA 60.17, QED 0.33
Compound (SMILES): N#CCCCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: LGDXMIACGUTPFM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.48, ALogP 5.68, HBA 4, HBD 0, PSA 66.89, QED 0.34
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(CCCCCBr)o1
InChIKey: BLVWVEPJLJHTQX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 406.36, ALogP 6.16, HBA 3, HBD 0, PSA 43.1, QED 0.23
Compound (SMILES): CSCCCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: RJEYAGCIJLPDHE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 373.56, ALogP 6.13, HBA 4, HBD 0, PSA 43.1, QED 0.3
Compound (SMILES): CSC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: HOERNGRSHACVQX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.52, ALogP 5.62, HBA 6, HBD 0, PSA 73.06, QED 0.32
Compound (SMILES): O=Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: ZOFUFXSNZFJVKN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 362.43, ALogP 4.93, HBA 5, HBD 0, PSA 73.06, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: GGZCPVHSUQCUBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 1 hr by Dixon plot analysis
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.43, ALogP 4.98, HBA 5, HBD 0, PSA 79.78, QED 0.4
Compound (SMILES): COC(=N)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: AUFROKLOQOEXEP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 391.47, ALogP 5.08, HBA 6, HBD 1, PSA 89.07, QED 0.23
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CBr)cn2)o1
InChIKey: RMKARPFBBLYTOO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Competitive inhibition of mouse brain membrane MAGL preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.34, ALogP 6.01, HBA 4, HBD 0, PSA 55.99, QED 0.23
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CCl)cn2)o1
InChIKey: ATPMWXKNVYBCEH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.89, ALogP 5.85, HBA 4, HBD 0, PSA 55.99, QED 0.25
Compound (SMILES): N#CCc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: MDHSRBKWWXIDHJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Competitive inhibition of mouse brain membrane MAGL preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 5.18, HBA 5, HBD 0, PSA 79.78, QED 0.36
Compound (SMILES): CSC(=O)Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: RFDZWDOAEGRSCH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 422.55, ALogP 5.54, HBA 6, HBD 0, PSA 73.06, QED 0.3
Compound (SMILES): COC(=N)Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: ULSLPKHZPXIVRD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Competitive inhibition of mouse brain membrane MAGL preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 5.28, HBA 6, HBD 1, PSA 89.07, QED 0.2
Compound (SMILES): CCOC(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: HDGYMGPWONZSQW-BMRADRMJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 432.52, ALogP 5.69, HBA 6, HBD 0, PSA 82.29, QED 0.16
Compound (SMILES): N#C/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: RQCWIYRBTJIXSH-XYOKQWHBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Time-dependent inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide preincubated for 3 hrs by Dixon plot analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 385.47, ALogP 5.65, HBA 5, HBD 0, PSA 79.78, QED 0.26
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: BGEWWNCTSMDCJL-WUKNDPDISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Competitive inhibition of mouse brain membrane MAGL preincubated for 6 hrs followed by FP-rhodamine addition measured after 10 mins by fluorescence scanning
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.58, ALogP 5.45, HBA 7, HBD 0, PSA 99.36, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UEHTWMMZNLKDPS-YCABYVMHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc([C@]3([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UEHTWMMZNLKDPS-BJVBGFNOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-CAXKFZQOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H]C([2H])(C)Oc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-IYTCCRDUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H][C@@]1(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JVHXJTBJCFBINQ-KMPNWDRBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): CC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: WYBPFGGKPINVKS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 499.54, ALogP 5.36, HBA 6, HBD 1, PSA 93.78, QED 0.33
Compound (SMILES): CCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: RLQULLBVISOPQL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 513.57, ALogP 5.75, HBA 6, HBD 1, PSA 93.78, QED 0.29
Compound (SMILES): CCCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: OCJLEXZRSBIUSL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 527.6, ALogP 6.14, HBA 6, HBD 1, PSA 93.78, QED 0.25
Compound (SMILES): O=C(O)CCCCc1nc2cc(C3=NOC(CO)(c4ccccc4)C3)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: NKIBKNQESRHCJL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 515.54, ALogP 4.33, HBA 7, HBD 2, PSA 114.01, QED 0.32
Compound (SMILES): COCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: ULKNRPLKMTVYOB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 529.57, ALogP 4.99, HBA 7, HBD 1, PSA 103.01, QED 0.29
Compound (SMILES): O=C(O)CCCCc1nc2cc(C3=NOC(c4ccccc4)(c4ccccc4)C3)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: QPCOEEAJSKGDFA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 561.61, ALogP 6.39, HBA 6, HBD 1, PSA 93.78, QED 0.21
Compound (SMILES): C[C@@]1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: WYBPFGGKPINVKS-LJAQVGFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 499.54, ALogP 5.36, HBA 6, HBD 1, PSA 93.78, QED 0.33
Compound (SMILES): C[C@@]1(c2ccc(F)cc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: CRSQAMAGSKEBHU-LJAQVGFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 517.53, ALogP 5.5, HBA 6, HBD 1, PSA 93.78, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: PBKPNTYJZNMMQO-LJAQVGFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 535.52, ALogP 5.64, HBA 6, HBD 1, PSA 93.78, QED 0.29
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: PISYFHHBEMNTSJ-LJAQVGFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 533.99, ALogP 6.02, HBA 6, HBD 1, PSA 93.78, QED 0.28
Compound (SMILES): C[C@@]1(c2cccc(C#N)c2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIKey: BIMLAQIEVSHWMO-PMERELPUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 524.55, ALogP 5.23, HBA 7, HBD 1, PSA 117.57, QED 0.32
Compound (SMILES): Clc1ccc2nc(-c3c[nH]c4ccccc34)cc(-c3ccccc3)c2c1
InChIKey: LTUZPODERZUPRD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using H-D-Phe-L-Pip-Arg-para-nitroanilide as substrate after 5 mins
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.84, ALogP 6.7, HBA 1, HBD 1, PSA 28.68, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)cc1
InChIKey: PTSVVHAPQLSOSE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using H-D-Phe-L-Pip-Arg-para-nitroanilide as substrate after 5 mins
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.38, ALogP 5.79, HBA 3, HBD 0, PSA 56.03, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccc(O)cc3)cc(-c3ccccc3)c2c1
InChIKey: DHBZRLCHAAXAAM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using H-D-Phe-L-Pip-Arg-para-nitroanilide as substrate after 5 mins
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.35, ALogP 5.18, HBA 4, HBD 1, PSA 76.26, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)cc1
InChIKey: MKTGMJHRKSOICF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 >= 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 356.38, ALogP 5.49, HBA 4, HBD 0, PSA 65.26, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3c[nH]c4ccccc34)cc(-c3ccccc3)c2c1
InChIKey: LQGHUZLZFHCQPO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using H-D-Phe-L-Pip-Arg-para-nitroanilide as substrate after 5 mins
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.39, ALogP 5.96, HBA 3, HBD 1, PSA 71.82, QED 0.32
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OZIKWNBSDOTXBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.47, ALogP 1.74, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21
InChIKey: FLULBARKMUHPTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 1.81, HBA 6, HBD 1, PSA 82.97, QED 0.88
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: KRJAHQUEHOJBJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 2.2, HBA 6, HBD 1, PSA 82.97, QED 0.87
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: MIOMMFIKTOATBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.88, ALogP 2.46, HBA 6, HBD 1, PSA 82.97, QED 0.84
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: BBFGUZXGQBPQCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.91, ALogP 2.85, HBA 6, HBD 1, PSA 82.97, QED 0.82
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: CAVORXGEZDVODE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.42, ALogP 1.95, HBA 6, HBD 1, PSA 82.97, QED 0.86
Compound (SMILES): CC1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: HDZUKCNSPUYSLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 2.34, HBA 6, HBD 1, PSA 82.97, QED 0.84
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Br)ccc21
InChIKey: USEWHOVXQILJOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: UNRKTJKQLXZCJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: KAKATSTZIXKFNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 466.36, ALogP 2.96, HBA 6, HBD 1, PSA 82.97, QED 0.75
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21
InChIKey: JJEQHQDCYGPKKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 4075 nM (pChEMBL 5.389999866485596)
Descriptors: MW 372.45, ALogP 1.21, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OCROPRWMXRKQMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 1.6, HBA 6, HBD 1, PSA 88.76, QED 0.86
Compound (SMILES): CC1CN(C(=O)Cc2nc(N3CCOCC3)sc2C(N)=O)c2ccccc21
InChIKey: VRFSADMGIMNNAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 = 4203 nM (pChEMBL 5.380000114440918)
Descriptors: MW 386.48, ALogP 1.77, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(F)cccc21
InChIKey: ZZQQOUGIBVAMRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: LWUXPHDHNVTIOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 6333 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: PBQDTIVOGGGFGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: XITZHALCAXQXME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 6968 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Cl)ccc21
InChIKey: BPSYHOZSLBTWCZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Br)ccc21
InChIKey: ZOMKKEFUAZEJIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: TVZPBIBWLNLUKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.92, ALogP 2.25, HBA 6, HBD 1, PSA 88.76, QED 0.82
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: XAMUUSXIEMJRLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma after 15 mins
Measurement: IC50 = 3259 nM (pChEMBL 5.489999771118164)
Descriptors: MW 465.37, ALogP 2.36, HBA 6, HBD 1, PSA 88.76, QED 0.75
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OCC(O)C3)O1
InChIKey: KAZSRFGQIWPLLH-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 232.28, ALogP 2.17, HBA 3, HBD 1, PSA 38.69, QED 0.74
Compound (SMILES): CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O
InChIKey: GLDVIKFETPAZNV-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 390.48, ALogP 5.89, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC[C@]1(O)CO[C@H](O[C@H]2[C@H](Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]1O
InChIKey: DBMYJNREMDOYPY-XMRHBTTBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 696.66, ALogP 0.61, HBA 15, HBD 8, PSA 242.13, QED 0.07
Compound (SMILES): O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21
InChIKey: GNJDLKNJCWOSBO-LANIMLNSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 693.66, ALogP 1.09, HBA 14, HBD 7, PSA 226.69, QED 0.12
Compound (SMILES): [2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: JVHXJTBJCFBINQ-UUFJFONJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H]C([2H])(c1ccc(OC([2H])([2H])C([2H])([2H])[2H])cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: JVHXJTBJCFBINQ-UGSGERFESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@]2([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: JVHXJTBJCFBINQ-MIAUTHJWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H]C([2H])(c1ccc(OC([2H])([2H])C([2H])([2H])[2H])cc1)c1cc([C@]2([2H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: JVHXJTBJCFBINQ-XDNFCDRZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UEHTWMMZNLKDPS-GTYUUWJPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
InChIKey: KBNODIQMRDIBMX-QHCPKHFHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Direct binding affinity to free Bcl-XL (unknown origin) assessed as association constant measured for 60 secs by surface plasmon resonance
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 502.58, ALogP 4.77, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
InChIKey: WDPWVHPOPPOGPB-SANMLTNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 615.5, ALogP 6.08, HBA 4, HBD 2, PSA 86.71, QED 0.29