lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2oc3c(N4CCC[C@H](N)C4)nc(N)nc3c12
InChIKey: QHQKQCWIRNOJEX-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 1.89, HBA 7, HBD 2, PSA 103.43, QED 0.74
Compound (SMILES): Nc1nc(N2CCC[C@H](N)C2)c2oc3ccc(C(F)(F)F)cc3c2n1
InChIKey: YSQGTJGIASLDOZ-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 351.33, ALogP 2.9, HBA 6, HBD 2, PSA 94.2, QED 0.7
Compound (SMILES): COc1ccc2oc3c(N4CCC[C@H](N)C4)nc(N)nc3c2c1
InChIKey: ULMWROZWICMUDX-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 313.36, ALogP 1.89, HBA 7, HBD 2, PSA 103.43, QED 0.74
Compound (SMILES): Nc1nc(N2CCC[C@H](N)C2)c2oc3ccc(Cl)c(Cl)c3c2n1
InChIKey: IQOXQNJSUVZSKD-ZETCQYMHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.23, ALogP 3.19, HBA 6, HBD 2, PSA 94.2, QED 0.7
Compound (SMILES): Nc1nc(N2CCC[C@H](N)C2)c2oc3ccc(F)c(F)c3c2n1
InChIKey: DNDFDMRHELNXCB-ZETCQYMHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.31, ALogP 2.16, HBA 6, HBD 2, PSA 94.2, QED 0.71
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ccccc3c2n1
InChIKey: ZHJXZLVRJAMDTF-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 281.32, ALogP 1.51, HBA 6, HBD 2, PSA 80.21, QED 0.7
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3cccc(Cl)c3c2n1
InChIKey: DNHKUTPYKNKPKP-YUMQZZPRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 315.76, ALogP 2.16, HBA 6, HBD 2, PSA 80.21, QED 0.72
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3cccc(C(F)(F)F)c3c2n1
InChIKey: WJSJGRKURZGSHQ-YUMQZZPRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.32, ALogP 2.53, HBA 6, HBD 2, PSA 80.21, QED 0.7
Compound (SMILES): COc1cccc2oc3c(N4C[C@@H]5C[C@H]4CN5)nc(N)nc3c12
InChIKey: NWYSOGXTHNKROE-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 1.52, HBA 7, HBD 2, PSA 89.44, QED 0.74
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ccc(C(F)(F)F)cc3c2n1
InChIKey: SAGDGNYSLXHVGQ-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.32, ALogP 2.53, HBA 6, HBD 2, PSA 80.21, QED 0.7
Compound (SMILES): COc1ccc2oc3c(N4C[C@@H]5C[C@H]4CN5)nc(N)nc3c2c1
InChIKey: KZYWGRWRICMPMB-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 311.35, ALogP 1.52, HBA 7, HBD 2, PSA 89.44, QED 0.74
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3c(Cl)cc(Cl)cc3c2n1
InChIKey: YVZMBGIGFKRNSJ-YUMQZZPRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.21, ALogP 2.82, HBA 6, HBD 2, PSA 80.21, QED 0.7
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ccc(Cl)c(Cl)c3c2n1
InChIKey: AATSAEOJLFKJRS-BQBZGAKWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.21, ALogP 2.82, HBA 6, HBD 2, PSA 80.21, QED 0.7
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ccc(F)c(F)c3c2n1
InChIKey: RQJVZSJGJIVCTA-BQBZGAKWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 1.79, HBA 6, HBD 2, PSA 80.21, QED 0.71
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2sc3ccc(Br)cc3c2n1
InChIKey: YHLXIWNRIQDEEU-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.28, ALogP 2.74, HBA 6, HBD 2, PSA 67.07, QED 0.68
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2sc3ccc(Cl)cc3c2n1
InChIKey: IMKRDBMFBBIVHV-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 331.83, ALogP 2.63, HBA 6, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2sc3cc(Br)ccc3c2n1
InChIKey: WIBSQFZCYSNLHX-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 3227 nM (pChEMBL 5.489999771118164)
Descriptors: MW 376.28, ALogP 2.74, HBA 6, HBD 2, PSA 67.07, QED 0.68
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2sc3cc(Cl)ccc3c2n1
InChIKey: FGZLNYTVGSNYRI-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.83, ALogP 2.63, HBA 6, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2sc3cc(C(F)(F)F)ccc3c2n1
InChIKey: MHUHHWWTZFQYOT-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.38, ALogP 3, HBA 6, HBD 2, PSA 67.07, QED 0.69
Compound (SMILES): CN1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)CC1
InChIKey: MSXNCQMLEXYPPD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 318.77, ALogP 1.76, HBA 7, HBD 1, PSA 84.31, QED 0.73
Compound (SMILES): Nc1nc(N2CCNCC2)c2oc3ncc(Cl)cc3c2n1
InChIKey: LUVGAXDBFHHRMN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 304.74, ALogP 1.42, HBA 7, HBD 2, PSA 93.1, QED 0.7
Compound (SMILES): C[C@H]1CN(c2nc(N)nc3c2oc2ncc(Cl)cc23)CCN1
InChIKey: FUBVECAYTZWRLU-ZETCQYMHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 318.77, ALogP 1.8, HBA 7, HBD 2, PSA 93.1, QED 0.71
Compound (SMILES): CN1CCCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)CC1
InChIKey: RJVDCNQAKCLXBN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 332.8, ALogP 2.15, HBA 7, HBD 1, PSA 84.31, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1
InChIKey: QCLILBHBGZEDKK-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 318.77, ALogP 1.8, HBA 7, HBD 2, PSA 93.1, QED 0.74
Compound (SMILES): Nc1nc(N2CC[C@@H](N)C2)c2oc3ncc(Cl)cc3c2n1
InChIKey: GGYUJCYKBUNBLJ-SSDOTTSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 304.74, ALogP 1.54, HBA 7, HBD 2, PSA 107.09, QED 0.7
Compound (SMILES): Nc1nc(N2CC(N)C2)c2oc3ncc(Cl)cc3c2n1
InChIKey: NXRYDLLCBWWTQO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 290.71, ALogP 1.15, HBA 7, HBD 2, PSA 107.09, QED 0.69
Compound (SMILES): NCC1CN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1
InChIKey: ACQYEFIUGPPHLU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 304.74, ALogP 1.4, HBA 7, HBD 2, PSA 107.09, QED 0.74
Compound (SMILES): Nc1nc(N2CC3CCNC3C2)c2oc3ncc(Cl)cc3c2n1
InChIKey: GBBJIFKAMARINI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 330.78, ALogP 1.8, HBA 7, HBD 2, PSA 93.1, QED 0.7
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ncc(Cl)cc3c2n1
InChIKey: PHFGXBORUVZROD-YUMQZZPRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.75, ALogP 1.56, HBA 7, HBD 2, PSA 93.1, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NN=C(C)C2
InChIKey: VQYLGVVODFDFNK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic PDE5 using cGMP as substrate in presence of EGTA
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.8, ALogP 4.13, HBA 4, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LAYQXKRXRHNEMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human cloned ERG channel expressed in chinese hamster CHO cells after 5 mins by patch clamp assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 534.7, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.24
Compound (SMILES): C=CCOC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)OC
InChIKey: YXNZBFJOOQLJCP-HNNXBMFYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 10 mins preincubation by plate reader relative to control
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.34, ALogP 2.39, HBA 4, HBD 1, PSA 71.63, QED 0.7
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1CC(C)C
InChIKey: KUVDQWPXJRGPSZ-INIZCTEOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 10 mins preincubation by plate reader relative to control
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 286.38, ALogP 2.72, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): C=CCOC(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)OC
InChIKey: YXNZBFJOOQLJCP-OAHLLOKOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 314.34, ALogP 2.39, HBA 4, HBD 1, PSA 71.63, QED 0.7
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1CC(C)C
InChIKey: KUVDQWPXJRGPSZ-MRXNPFEDSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.38, ALogP 2.72, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: FSYAPDMBYROULY-SFHVURJKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 449.33, ALogP 3.22, HBA 4, HBD 1, PSA 79.47, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: AVOVERVPDMHXIG-IBGZPJMESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 10 mins preincubation by plate reader relative to control
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 384.46, ALogP 2.76, HBA 4, HBD 1, PSA 79.47, QED 0.7
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(C)(=O)=O
InChIKey: UYYUDONROJFHJE-CYBMUJFWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 10 mins preincubation by plate reader relative to control
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 308.36, ALogP 1.03, HBA 4, HBD 1, PSA 79.47, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccccc1
InChIKey: JHPBGDBTBGLGOG-IBGZPJMESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 320.39, ALogP 3.27, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1CC1CC1
InChIKey: NNTYPSPSESLDDC-INIZCTEOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 10 mins preincubation by plate reader relative to control
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 284.36, ALogP 2.48, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccccc1
InChIKey: JHPBGDBTBGLGOG-LJQANCHMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 320.39, ALogP 3.27, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)NC(C)C
InChIKey: QOMOGWIWTFYRRF-HNNXBMFYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 10 mins preincubation by plate reader relative to control
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 315.37, ALogP 2.19, HBA 3, HBD 2, PSA 74.43, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)NC1CCCCC1
InChIKey: BRRGPWRKDIBWQE-SFHVURJKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 355.44, ALogP 3.11, HBA 3, HBD 2, PSA 74.43, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MZWMPUXEJIICDD-IXQOCIMPSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 407.51, ALogP 3.75, HBA 3, HBD 2, PSA 74.43, QED 0.74
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)NCCc1ccccc1
InChIKey: NUCOWQPFXTVMOO-HXUWFJFHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.44, ALogP 3.02, HBA 3, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)NC1CCCCC1
InChIKey: BRRGPWRKDIBWQE-GOSISDBHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 355.44, ALogP 3.11, HBA 3, HBD 2, PSA 74.43, QED 0.81
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MZWMPUXEJIICDD-MSQNUCTKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 407.51, ALogP 3.75, HBA 3, HBD 2, PSA 74.43, QED 0.74
Compound (SMILES): CC(C)CN1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O
InChIKey: CODVNZWRCKMGAX-HNNXBMFYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 10 mins preincubation by plate reader relative to control
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 272.35, ALogP 2.64, HBA 2, HBD 2, PSA 56.33, QED 0.9
Compound (SMILES): O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: OGEDXWBIXQKGHZ-KRWDZBQOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.3, ALogP 3.13, HBA 3, HBD 2, PSA 90.47, QED 0.66
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: KBMLCSZYTYWMKS-VNNAKPRGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.71, ALogP 7.31, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: XSPUUEGJPAUOPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.51, ALogP 4.58, HBA 5, HBD 1, PSA 52.83, QED 0.35
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: RWDXAHDNKXYILS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 455.53, ALogP 4.97, HBA 5, HBD 1, PSA 52.83, QED 0.32
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: CNDYDTPOQVWRGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.56, ALogP 5.36, HBA 5, HBD 1, PSA 52.83, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: XOOBCVHUMANLSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.59, ALogP 5.75, HBA 5, HBD 1, PSA 52.83, QED 0.24
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: KIUXXMVFLVNYBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.62, ALogP 6.14, HBA 5, HBD 1, PSA 52.83, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: JOERVSRHXQUDKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 411.48, ALogP 4.7, HBA 4, HBD 1, PSA 43.6, QED 0.49
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: ITYOHCZGPZNVPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.54, ALogP 5.13, HBA 4, HBD 1, PSA 43.6, QED 0.33
Compound (SMILES): COc1ccc2[nH]cc(CCNc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)c2c1.[Cl-]
InChIKey: RUPBKALOWKBBIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 494.57, ALogP 5.23, HBA 5, HBD 2, PSA 68.62, QED 0.32
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1cccs1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: ZVAWYTQVCUIMJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 431.54, ALogP 4.8, HBA 5, HBD 1, PSA 43.6, QED 0.46
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccccn1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: GJZKPLGNTXFEOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 426.5, ALogP 4.14, HBA 5, HBD 1, PSA 56.49, QED 0.49
Compound (SMILES): COc1ccc(CCNc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Cl-]
InChIKey: FSDLGICTNPLPAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 455.53, ALogP 4.75, HBA 5, HBD 1, PSA 52.83, QED 0.43
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccc(F)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: YFRVNKDRKUAFFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 443.5, ALogP 4.88, HBA 4, HBD 1, PSA 43.6, QED 0.45
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: CSGUZSNVEAQEIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 470.51, ALogP 4.65, HBA 6, HBD 1, PSA 86.74, QED 0.25
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccccc1C)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: KEXFHALZKSZSKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.54, ALogP 5.05, HBA 4, HBD 1, PSA 43.6, QED 0.44
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1cccc(C)c1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: UBZGTWGWEUMKGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 439.54, ALogP 5.05, HBA 4, HBD 1, PSA 43.6, QED 0.44
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: YGNLBBDRLVEFBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 439.54, ALogP 5.05, HBA 4, HBD 1, PSA 43.6, QED 0.44
Compound (SMILES): COc1ccc(CCNc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1OC.[Cl-]
InChIKey: JJFXABWXESNYJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.56, ALogP 4.76, HBA 6, HBD 1, PSA 62.06, QED 0.38
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccc(Cl)cc1Cl)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: CNJLNBWTUYZMRL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 494.4, ALogP 6.05, HBA 4, HBD 1, PSA 43.6, QED 0.34
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCCOc1cccc2ccccc12)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: IJZYXGTVTXPDDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 519.62, ALogP 6.51, HBA 5, HBD 1, PSA 52.83, QED 0.19
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCCOc1cccnc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: XGSLGZONUIRCOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 470.55, ALogP 4.75, HBA 6, HBD 1, PSA 65.72, QED 0.3
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NC(C)c1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: QETXRMYQZVXTEZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.51, ALogP 5.26, HBA 4, HBD 1, PSA 43.6, QED 0.45
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCC(C)C)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: DUCAJRKNQMFUNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 377.46, ALogP 4.16, HBA 4, HBD 1, PSA 43.6, QED 0.69
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2nc(C(C)C)cn12
InChIKey: IFKCZJOICRGQGI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.79, ALogP 3.36, HBA 5, HBD 1, PSA 72.42, QED 0.79
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cn2nc(C(C)C)cc12
InChIKey: MZBKGEWKSJUBDD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.79, ALogP 3.36, HBA 5, HBD 1, PSA 72.42, QED 0.79
Compound (SMILES): Cc1cc(-c2nc3ccccc3[nH]2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIKey: BBFRJBLIFQOIMY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.9, ALogP 6.31, HBA 4, HBD 1, PSA 59.64, QED 0.38
Compound (SMILES): CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(C(C)C)oc34)n2)cc1
InChIKey: XDMJIJUZTBXYQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.97, ALogP 5.73, HBA 5, HBD 2, PSA 72.09, QED 0.38
Compound (SMILES): Cc1cc(C(=O)NC2CCOCC2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIKey: RSNQEQGPIGRJIY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.92, ALogP 4.67, HBA 5, HBD 1, PSA 69.29, QED 0.66
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(C(C)C)oc34)n2)CC1
InChIKey: JGPDUNCFJGZLAS-MXVIHJGJSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 443.98, ALogP 5.45, HBA 5, HBD 1, PSA 69.29, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NC2CCNCC2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIKey: IZEMWQORPQBUOS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.94, ALogP 4.24, HBA 5, HBD 2, PSA 72.09, QED 0.65
Compound (SMILES): Cc1cc(C(=O)NN2CCCCC2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIKey: MTJPGEBUSHWHSL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.94, ALogP 4.89, HBA 5, HBD 1, PSA 63.3, QED 0.64
Compound (SMILES): Cc1cc(C(=O)NN2CCOCC2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIKey: YTWIMDDIONZBBG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.91, ALogP 3.74, HBA 6, HBD 1, PSA 72.53, QED 0.69
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: GKKBLQYJVQMYST-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.8, ALogP 5, HBA 4, HBD 1, PSA 68.26, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NC(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: LMEXJTMBTIXEMV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.9, ALogP 5.44, HBA 4, HBD 1, PSA 60.06, QED 0.48
Compound (SMILES): Cc1cc(C(N)=O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: DXRJIOGOJQYDLW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.82, ALogP 4.41, HBA 4, HBD 1, PSA 74.05, QED 0.58
Compound (SMILES): Cc1cc(C(=O)NC(C)(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: ZONHEUXIJXAMLY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.93, ALogP 5.83, HBA 4, HBD 1, PSA 60.06, QED 0.45
Compound (SMILES): Cc1cc(C(=O)NC2CC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: IGWYGIMQUPWOGE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.89, ALogP 5.2, HBA 4, HBD 1, PSA 60.06, QED 0.5
Compound (SMILES): Cc1cc(C(=O)NCC2CCNCC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: WCJFVURIXMNTTI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.98, ALogP 5.04, HBA 5, HBD 2, PSA 72.09, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)CC2CCNCC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: UFNASFFGMJTLKY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 462.98, ALogP 5.63, HBA 5, HBD 2, PSA 72.09, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)C2CCNCC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: SVOBRLDKQPZJLF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.95, ALogP 5.24, HBA 5, HBD 2, PSA 72.09, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)C2(F)CCNCC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: CHKLYDMBZHQUTM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.94, ALogP 5.34, HBA 5, HBD 2, PSA 72.09, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)C2CCN(CC(F)(F)F)CC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: CGDHUGPBAFBGAA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.98, ALogP 6.52, HBA 5, HBD 1, PSA 63.3, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@H](O)CC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: LDWZNOCHKIBTDD-HZCBDIJESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.97, ALogP 5.34, HBA 5, HBD 2, PSA 80.29, QED 0.42
Compound (SMILES): Cc1cc(C(=O)NC[C@H]2CCCO2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: FRTJCWOASKNPLV-OAQYLSRUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 449.94, ALogP 5.22, HBA 5, HBD 1, PSA 69.29, QED 0.44
Compound (SMILES): Cc1cc(C(=O)NCC(O)C(F)(F)F)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: QZXMILKHDOAGSI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.87, ALogP 4.96, HBA 5, HBD 2, PSA 80.29, QED 0.41
Compound (SMILES): Cc1cc(C(=O)NN2CCOCC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: BATVBXSSNSBMMX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.93, ALogP 4.28, HBA 6, HBD 1, PSA 72.53, QED 0.49
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(O)cc1
InChIKey: FLVROUNAFWXBQG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in HEK293T cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2C1
InChIKey: AFYTUNVHZHRXLZ-TXEJJXNPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from full length human H4R expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 303.79, ALogP 2.45, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4cc(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: IVGCLIOMMNYKHZ-AOOOYVTPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 288.33, ALogP 1.34, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4cc(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: KWTJQJSBJGKFFU-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 306.32, ALogP 1.47, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4cc(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: KPNXFEQRRQVTRX-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 305.33, ALogP 1.66, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IGVPKUYUKHLLJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human cloned ERG channel expressed in chinese hamster CHO cells after 5 mins by patch clamp assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 552.69, ALogP 5.79, HBA 5, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: OGEDXWBIXQKGHZ-QGZVFWFLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 435.3, ALogP 3.13, HBA 3, HBD 2, PSA 90.47, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(OCc2ccccc2)cc1
InChIKey: XXLNXIHLKPTBFY-SANMLTNESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 426.52, ALogP 4.85, HBA 4, HBD 1, PSA 54.56, QED 0.45
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(OCc2ccccc2)cc1
InChIKey: XXLNXIHLKPTBFY-AREMUKBSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 426.52, ALogP 4.85, HBA 4, HBD 1, PSA 54.56, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(O)cc1
InChIKey: UYILNYMOHIDLGB-IBGZPJMESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 10 mins preincubation by plate reader relative to control
Measurement: IC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 336.39, ALogP 2.97, HBA 4, HBD 2, PSA 65.56, QED 0.72
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(O)cc1
InChIKey: UYILNYMOHIDLGB-LJQANCHMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 336.39, ALogP 2.97, HBA 4, HBD 2, PSA 65.56, QED 0.72
Compound (SMILES): O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(O)cc1
InChIKey: FWSRKMKBCXSLMT-SFHVURJKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 10 mins preincubation by plate reader relative to control
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 322.36, ALogP 2.89, HBA 3, HBD 3, PSA 76.56, QED 0.69
Compound (SMILES): NC(=O)c1ccc2nc(Nc3cccc(Cl)c3)c3ccncc3c2c1
InChIKey: CGKRFSJIEAWXSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 348.79, ALogP 4.28, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): COC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: HHCMPCGFJHHCBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.8, ALogP 4.97, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: FSCBAXKYVITFPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.79, ALogP 4.28, HBA 4, HBD 2, PSA 80.9, QED 0.54