lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: CJBJHOAVZSMMDJ-HEXNFIEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 547.67, ALogP 2.38, HBA 8, HBD 3, PSA 140.42, QED 0.36
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c(C#N)c1
InChIKey: ZFOIWGFSCMNLFS-PLNGDYQASA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 450.54, ALogP 4.96, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): CCCN[C@@H]1CCc2c(C(=O)OC)cccc2[C@@H]1C
InChIKey: IKYFNUXRYHSJTJ-XHDPSFHLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was measured at cloned mammalian dopamine D4 receptor expressed in CHO-K1 cells (using [3H]- spiperone)
Measurement: Ki = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.37, ALogP 2.89, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)cc1
InChIKey: CKFMMVLRYYANSV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-KPZIQFQPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-IDPDDZHTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCn4ccnc4)cc3c2)cc1
InChIKey: LVZJESUDRWGMGZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 313.36, ALogP 4.41, HBA 4, HBD 0, PSA 54.75, QED 0.56
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: NBGOTRKECBBASK-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 418.54, ALogP 4.6, HBA 4, HBD 0, PSA 45.92, QED 0.61
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)CC1
InChIKey: HRPKXNNRDDPCBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 344.46, ALogP 5.25, HBA 3, HBD 0, PSA 40.17, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC(O)C4)cc3c2)cc1
InChIKey: GXIARDOKAMVMMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 332.4, ALogP 3.58, HBA 4, HBD 1, PSA 60.4, QED 0.79
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: SUXVYLBRHCOYGN-IAGOWNOFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: VSXVVMCROPSSBG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCC(O)C4)cc3c2)nc1)N1CCOCC1
InChIKey: OPORWMPRRDKQPR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.5, ALogP 2.58, HBA 6, HBD 1, PSA 79.04, QED 0.68
Compound (SMILES): CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
InChIKey: ZULJGOSFKWFVRX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.39, ALogP 0.84, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)nc1)N1CCOCC1
InChIKey: RPBNYUHYVUUVSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.55, ALogP 4.39, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Br)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: HCFZUTSDEMKXQB-ARJAWSKDSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 490.39, ALogP 5.54, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1
InChIKey: STRFUFNUDIMYMO-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 419.53, ALogP 3.99, HBA 5, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc3o2)CC1
InChIKey: PWTQSKSCUUEZIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 432.56, ALogP 4.85, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)cc1)N1CCOCC1
InChIKey: XTRCLTAVBBHIAR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 418.54, ALogP 4.6, HBA 4, HBD 0, PSA 45.92, QED 0.61
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: BQAYROGJKLQKEO-WOJBJXKFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: VGBBXLWOWUXXFE-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.52, ALogP 5, HBA 7, HBD 1, PSA 121.02, QED 0.29
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: QOZSXRMOBARPHS-OYRHEFFESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 446.59, ALogP 5.38, HBA 4, HBD 0, PSA 45.92, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCOCC4)cc3c2)nc1)N1CCOCC1
InChIKey: YKVQQYCLIBHWNP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 421.5, ALogP 2.84, HBA 6, HBD 0, PSA 68.04, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCC4)cc3c2)nc1)N1CCOCC1
InChIKey: RRLCACGGDHPKNQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 405.5, ALogP 3.61, HBA 5, HBD 0, PSA 58.81, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCOCC4)cc3c2)cc1)N1CCOCC1
InChIKey: HUJKWBXBMZQQER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.51, ALogP 3.45, HBA 5, HBD 0, PSA 55.15, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CC=CCC4)cc3c2)cc1)N1CCOCC1
InChIKey: LPLQDVMVHQTAGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.52, ALogP 4.38, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): CC1CCCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: AWAROEZGWJEDHM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(F)c1
InChIKey: HOPAKVCSWOPJNE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.52, ALogP 4.59, HBA 5, HBD 1, PSA 72.31, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2C)cc1
InChIKey: KJCXLXDHBFOZQE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.56, ALogP 4.42, HBA 6, HBD 1, PSA 83.39, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCC[C@H]4CO)cc3c2)cc1)N1CCOCC1
InChIKey: QPELKPGNVCYMRF-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 434.54, ALogP 3.57, HBA 5, HBD 1, PSA 66.15, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CC=CCC4)cc3c2)cc1
InChIKey: ZLCKROBKBCZLCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.42, ALogP 4.78, HBA 3, HBD 0, PSA 40.17, QED 0.65
Compound (SMILES): CC1CCCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: IHTBDEYRRPLDAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64
Compound (SMILES): CC1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): c1ccc(CNC[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: JCFDYNJSFCXYRT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.53, ALogP 3.4, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CC(=O)O)cc3c2)cc1
InChIKey: NCMSUHYICCGPAP-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 374.44, ALogP 4.45, HBA 4, HBD 1, PSA 77.47, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)cc1
InChIKey: CEVDQDHDUGZWIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64
Compound (SMILES): CN(C)[C@@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1
InChIKey: ARDRZCADVURIHZ-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 359.47, ALogP 4.15, HBA 4, HBD 0, PSA 43.41, QED 0.69
Compound (SMILES): CN(C)[C@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1
InChIKey: ARDRZCADVURIHZ-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 359.47, ALogP 4.15, HBA 4, HBD 0, PSA 43.41, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CO)cc3c2)cc1
InChIKey: JFCPJZQAWZEYPU-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 346.43, ALogP 3.97, HBA 4, HBD 1, PSA 60.4, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@H]4CO)cc3c2)cc1
InChIKey: JFCPJZQAWZEYPU-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 346.43, ALogP 3.97, HBA 4, HBD 1, PSA 60.4, QED 0.76
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)OC(C)C
InChIKey: LAQXJGUAIIHFMN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory concentration was measured against plasma renin from rat
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 649.79, ALogP 2.54, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): N=C(NCc1ccccc1C(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIKey: YGOCAMFQDLFNQK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2A subtype was determined using FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.27, ALogP 4.72, HBA 2, HBD 2, PSA 45.11, QED 0.47
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C
InChIKey: MUVDWLPPMXZXRR-XJKSGUPXSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was measured at cloned mammalian dopamine D4 receptor expressed in CHO-K1 cells (using [3H]- spiperone)
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.47, ALogP 4.46, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): CCCN[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C
InChIKey: VQKRNRNICNEGLE-GXFFZTMASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was measured at cloned mammalian dopamine D4 receptor expressed in CHO-K1 cells (using [3H]- spiperone)
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.39, ALogP 3.33, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCCC(=O)O)[C@@H](c2ccccc2)O1
InChIKey: NCTKBYPUWBMEBQ-CDITXYPMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit histamine-induced contraction of isolated strips of guinea pig tracheal chain, which is the measure of thromboxane receptor antagonism
Measurement: Kd > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.41, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1
InChIKey: IKUAJUBZHRXQPW-PTLVVNQVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity of compound towards 5-hydroxytryptamine 1D receptor was evaluated using radioligand binding technique
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.6, ALogP 4.03, HBA 4, HBD 3, PSA 69.39, QED 0.46
Compound (SMILES): O=C1N[C@@H](Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1
InChIKey: DZFRWAZJFQMVAM-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity of compound towards 5-hydroxytryptamine 1D receptor was evaluated using radioligand binding technique
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 432.57, ALogP 3.47, HBA 4, HBD 3, PSA 69.39, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 273.24, ALogP 2.55, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: CSZCUWDVIVOGJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibitory activity against rabbit Coagulation factor X
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 507.57, ALogP 2.43, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
InChIKey: WCJFBSYALHQBSK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 295.43, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CNCCc1c[nH]c2ccccc12
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 174.25, ALogP 1.93, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: BINXAIIXOUQUKC-UIPNDDLNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 562.69, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN3CC[C@@H](CNCc4ccccc4)C3)c2c1
InChIKey: MGCUTECDFDAQCK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity of compound towards 5-hydroxytryptamine 1D receptor was evaluated using radioligand binding technique
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 440.61, ALogP 2.87, HBA 4, HBD 3, PSA 77.23, QED 0.45
Compound (SMILES): N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1
InChIKey: PRMSFVUWLBPPLY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.98, ALogP 2.87, HBA 5, HBD 2, PSA 107.56, QED 0.45
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: DCIRDTIBHJXEGG-HDICACEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 358.49, ALogP 5.78, HBA 3, HBD 0, PSA 40.17, QED 0.59
Compound (SMILES): O=C(O)Cn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O
InChIKey: SRSCMKAWNIMFBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.69, ALogP 0.7, HBA 7, HBD 1, PSA 124.44, QED 0.63
Compound (SMILES): COC[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: AJBJMUBGBAOKFY-IFMALSPDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibitory activity against rabbit Coagulation factor X
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 507.57, ALogP 2.29, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): NNCc1cccc(O)c1
InChIKey: OFKWWALNMPEOSZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 138.17, ALogP 0.36, HBA 3, HBD 3, PSA 58.28, QED 0.41
Compound (SMILES): c1ccc(CCNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: YBPOESBQEVHYKW-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of SDF-1 binding to CXCR4 (unknown origin)
Measurement: IC50 > 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 414.56, ALogP 3.45, HBA 5, HBD 2, PSA 61.77, QED 0.41
Compound (SMILES): CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-QGZVFWFLSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-YLJYHZDGSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1
InChIKey: IAKBYDDHAFZACO-RTBURBONSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 433.55, ALogP 4.38, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)CC(=O)OC(C)C
InChIKey: UXEBFVSPJTVVLH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory concentration was measured against plasma renin from rat
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 663.82, ALogP 2.93, HBA 8, HBD 4, PSA 162.95, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
InChIKey: FJIBYMWCVCRSIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(I)c2)C[C@H]1C
InChIKey: LYCSRKIBELQQIZ-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioid receptor delta 1
Measurement: IC50 = 44.21 nM (pChEMBL 7.349999904632568)
Descriptors: MW 545.51, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)ccc3o2)CC1
InChIKey: WICYEJWLHJNDAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.55, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)nc1)N1CCOCC1
InChIKey: XNUIRGHKJISNSI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 419.53, ALogP 4, HBA 5, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CO)cc3c2)nc1)N1CCOCC1
InChIKey: FBGJMDVVDCECQO-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.52, ALogP 2.97, HBA 6, HBD 1, PSA 79.04, QED 0.64
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cnn3ccccc13)C2
InChIKey: NYZBMEKUSBPHTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for binding affinity for Dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 1.69, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCC4)cc3c2)cc1
InChIKey: NAQIDFISILZVAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 316.4, ALogP 4.61, HBA 3, HBD 0, PSA 40.17, QED 0.71
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1
InChIKey: RGTJDTJZMPHCGP-BGYRXZFFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.58, ALogP 4.77, HBA 5, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1
InChIKey: CTVAVEOYQKVFFY-DUSGSIEYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 762.63, ALogP 3.47, HBA 18, HBD 14, PSA 327.98, QED 0.09
Compound (SMILES): Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: VQAXRPAGHNBDHU-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 254.25, ALogP 2.72, HBA 4, HBD 2, PSA 97.84, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(C3CCCCC3)nc2c1
InChIKey: PLKPKIIZGCWKSF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.28, ALogP 3.52, HBA 3, HBD 1, PSA 71.82, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: MPOIUZUPKNLRIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: Ki = 53660 nM (pChEMBL 4.269999980926514)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3cn(C)nc3-c3sccc32)cc1
InChIKey: RJPWHQJJVUOTQT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro binding affinity to human V2 receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.54, ALogP 4.91, HBA 5, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C
InChIKey: CUYUGMHVGXPLGA-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
InChIKey: UQUFRFSCUYVXBM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from dog
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 655.8, ALogP 3.26, HBA 7, HBD 5, PSA 162.51, QED 0.11
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: HZGNFWNTVQBRHK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory concentration was measured against plasma renin from rat
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 621.74, ALogP 1.76, HBA 8, HBD 4, PSA 162.95, QED 0.2
Compound (SMILES): O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3
InChIKey: MDCLDPYRUQCBTL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: D4 receptor functional activity was measured inhibition of quinpirole stimulated [35S]GTP-gamma-S binding from cell membranes.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.93, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
InChIKey: CZTQZXZIADLWOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): CC(C)(NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: RKAKHLWCVBGMID-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of SDF-1 binding to CXCR4 (unknown origin)
Measurement: IC50 > 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 428.58, ALogP 4.14, HBA 5, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-PXNSSMCTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: NBCJMCYBNVOOFP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro binding affinity to human V2 receptor
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 518.02, ALogP 7.27, HBA 3, HBD 1, PSA 54.34, QED 0.27
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1
InChIKey: PBTHEXRSPYUHQA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro binding affinity to human V2 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.52, ALogP 4.9, HBA 4, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
InChIKey: IPMYMEWFZKHGAX-ZKSIBHASSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 C17,20-lyase activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 564.5, ALogP 2.21, HBA 12, HBD 9, PSA 217.6, QED 0.16
Compound (SMILES): Cn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)c3ccc(Cl)cc3Cl)cc1)CC2
InChIKey: XXRAFEGBKSUIRZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro binding affinity to human V2 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.41, ALogP 5.91, HBA 5, HBD 1, PSA 67.23, QED 0.38
Compound (SMILES): Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1
InChIKey: RSYUFYQTACJFML-UKRRQHHQSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.27, ALogP 1.84, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): CCN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: HFYNEGDIVGRLAN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 272.3, ALogP 0.23, HBA 4, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12
InChIKey: JNHZXGXHSIXVBS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory concentration was measured against plasma renin from rat
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 619.76, ALogP 2.92, HBA 7, HBD 4, PSA 153.72, QED 0.2
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-NLELQJKNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Binding affinity towards neuronal nitric oxide synthase (nNOS)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N(C)C)Cc1cccc2ccccc12
InChIKey: RZMOWKJDMKEJNI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory concentration was measured against plasma renin from rat
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 579.7, ALogP 1.99, HBA 7, HBD 4, PSA 153.72, QED 0.21
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)NC(C)C
InChIKey: IBPJGZMJBIETIK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory concentration was measured against plasma renin from rat
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 648.81, ALogP 2.11, HBA 7, HBD 5, PSA 165.75, QED 0.17
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: IAOUVQRCRUKJNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.92, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: QKIVRALZQSUWHH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 258.27, ALogP -0.16, HBA 4, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): CC(C)C1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: RXPAPCCJXCSKEB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 2177 nM (pChEMBL 5.659999847412109)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: AEMREVUQYDCWAW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: BNHYAXPSLKKWBD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 9229 nM (pChEMBL 5.039999961853027)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: SKJYINOHXUZOKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: FDDMHKFXNLKISO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 44791 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1
InChIKey: GSCAICSUTUHIKD-JZGSEIKYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 542.64, ALogP 4.04, HBA 6, HBD 2, PSA 119.91, QED 0.37
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
InChIKey: JRNLGRIRDACEEA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.88, ALogP 4.25, HBA 7, HBD 2, PSA 113.35, QED 0.44
Compound (SMILES): CN(C)CCSc1cccc(Br)n1
InChIKey: ONJJIEKDZQAGJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 261.19, ALogP 2.5, HBA 3, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): CN(C)CCSc1cccc(-c2ccccc2)n1
InChIKey: KYRANNSMDBEVPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 258.39, ALogP 3.4, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
InChIKey: MWYHLEQJTQJHSS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 2818 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.38, ALogP 2.46, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCO)n1
InChIKey: URNIAKXYUQJBFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.74, ALogP 1.89, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: XUIBIPYYOOBIOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JQLXDOJOBIARNA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: POJCBBWXTMJTRM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): O=c1oc(-c2ccccc2Br)nc2ccccc12
InChIKey: RYRROGBSEYPKTN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.13, ALogP 3.62, HBA 3, HBD 0, PSA 43.1, QED 0.69