lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)Cn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: ZWAHQJYEXSYDNK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 323.32, ALogP 2.53, HBA 5, HBD 2, PSA 54.24, QED 0.89
Compound (SMILES): CC(C)n1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: APTMFOIALVJASZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 283.38, ALogP 2.54, HBA 5, HBD 2, PSA 54.24, QED 0.89
Compound (SMILES): C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: CHZGNAXNHGNYFW-ASMLMKMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 563.76, ALogP 2.67, HBA 7, HBD 3, PSA 125.04, QED 0.44
Compound (SMILES): C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: ZWBLHWHBSYSDFK-MOTZDZOKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 577.79, ALogP 3.06, HBA 7, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): C[C@H]1OCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: WZRBCRPZAJNYRP-XUJNKOSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 529.72, ALogP 3.66, HBA 6, HBD 3, PSA 100.13, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: RWJPHGJNZTXMGR-FBQZJRKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.7, ALogP 3.27, HBA 6, HBD 3, PSA 100.13, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)C1
InChIKey: UPYUBPUDWRHOBW-GKLJYDMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 563.76, ALogP 2.67, HBA 7, HBD 3, PSA 125.04, QED 0.44
Compound (SMILES): COC[C@@H]1CN(n2cccc2)C(=O)O1
InChIKey: RWCYHUWSHCXNRR-QMMMGPOBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 196.21, ALogP 0.59, HBA 4, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(Cl)ccc32)cc1
InChIKey: MCBGUYYBZSTRGI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.88, ALogP 4.79, HBA 4, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)CC(=O)NO
InChIKey: ULSVVBCFOYULMI-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.53, ALogP 5.34, HBA 3, HBD 3, PSA 86.63, QED 0.11
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCS)CCCC(=O)O
InChIKey: HPFMVRXUNVBIIS-CVJUOOOLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 378.62, ALogP 7.15, HBA 2, HBD 2, PSA 37.3, QED 0.12
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)=N\NC(N)=O
InChIKey: BDEMQHBVNKRQKN-DVXIHGGESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.51, ALogP 4.85, HBA 3, HBD 3, PSA 104.78, QED 0.13
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(F)cc21
InChIKey: LHJWQVJJSYPRIX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.84, ALogP 5.38, HBA 2, HBD 1, PSA 42.23, QED 0.67
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2cccnc2n1Cc1ccc(Cl)cc1
InChIKey: KEOWZMVAXWDKSK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.84, ALogP 4.18, HBA 4, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Br)cc1F
InChIKey: ONYQSHGSGFZFJF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.29, ALogP 5.03, HBA 3, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1CC=CC[C@@H]1c1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIKey: LZSSNJIJLJHCPD-DLBZAZTESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.84, ALogP 5.01, HBA 3, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCS(=O)(=O)C1
InChIKey: WKVRBPOPJCYCGY-HBEKHWMPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 577.79, ALogP 3.06, HBA 7, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: SEVDAWVTRVHENK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 418.49, ALogP 3.67, HBA 5, HBD 1, PSA 89.26, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)[C@H](NC(=O)OC(C)(C)C)CCC(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: AXVBVGQXNNHYJJ-XDPRFSKJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 1274.46
Compound (SMILES): c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1
InChIKey: NDVZYCXZMVQYBS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 285.46, ALogP 5.16, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): c1ccc2sc(C3(N4CCCC4)CCCC3)cc2c1
InChIKey: YXPHLASIKQLEHR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 271.43, ALogP 4.77, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)N(C)C)c1
InChIKey: JJRWSOBZHRPKOQ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 281.4, ALogP 2.48, HBA 4, HBD 1, PSA 58.36, QED 0.74
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)=N\O
InChIKey: JEHBYKBWLQNHIY-QSKDUIFUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 333.47, ALogP 5.66, HBA 3, HBD 2, PSA 69.89, QED 0.11
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCO)CCCC(=O)O
InChIKey: NFLZCRPSCIQSLW-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 348.53, ALogP 5.83, HBA 2, HBD 2, PSA 57.53, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
InChIKey: MEASLHGILYBXFO-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2cc(Cl)cnc2n1Cc1ccc(Cl)cc1
InChIKey: NJDYXRUUHUXUDU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.29, ALogP 4.83, HBA 4, HBD 1, PSA 68.01, QED 0.65
Compound (SMILES): O=C(O)CC1(Cc2nc3cc(F)ccc3n2Cc2ccc(Cl)cc2)CCCCC1
InChIKey: IMVYWMKEQXDBNK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 414.91, ALogP 5.84, HBA 3, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCSC1
InChIKey: SFUSYMKBUIQBHK-GKLJYDMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 531.76, ALogP 3.99, HBA 6, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1
InChIKey: UPYUBPUDWRHOBW-FBQZJRKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 563.76, ALogP 2.67, HBA 7, HBD 3, PSA 125.04, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: GIJVOAULRYJRGU-HLXSIYPQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 501.67, ALogP 2.88, HBA 6, HBD 3, PSA 100.13, QED 0.51
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CO)CCCC(=O)O
InChIKey: FLETVOYHEXEYPG-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.5, ALogP 5.44, HBA 2, HBD 2, PSA 57.53, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)C(=O)NO
InChIKey: HBSCQUPOIAFTQB-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.5, ALogP 4.95, HBA 3, HBD 3, PSA 86.63, QED 0.13
Compound (SMILES): CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)c2ccccc12
InChIKey: QRZBUZGQIBTFCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production; Imax=84%
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.41, ALogP 3.22, HBA 5, HBD 1, PSA 76.37, QED 0.74
Compound (SMILES): c1cc(OCc2ccc3ccccc3n2)cc(OCc2nn[nH]n2)c1
InChIKey: FOTHBOISNKWERK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 333.35, ALogP 2.91, HBA 6, HBD 1, PSA 85.81, QED 0.58
Compound (SMILES): c1cc(OCCCc2nnn[nH]2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: XDPLTERFGJAMRU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 361.41, ALogP 3.34, HBA 6, HBD 1, PSA 85.81, QED 0.48
Compound (SMILES): CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: FKYCCFMGPGRPID-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.37, ALogP 4.47, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: LLMAFVWLNYBLIF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 280.4, ALogP 4.86, HBA 2, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Cc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: OGSBRDJAMKKTRH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 235.29, ALogP 3.45, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): c1ccc2sc(C3(N4CCCCCC4)CCCCC3)cc2c1
InChIKey: QDGRJLAJZNWVGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 313.51, ALogP 5.94, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(S)CCCC(=O)O
InChIKey: UXQZIUBTSIIWGO-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 336.54, ALogP 6.13, HBA 2, HBD 2, PSA 37.3, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CS)CCCC(=O)O
InChIKey: UQQBBWGPCJRCME-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.57, ALogP 6.37, HBA 2, HBD 2, PSA 37.3, QED 0.16
Compound (SMILES): CCC(CC)CC(=O)c1c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2c(OC)c(OC)c(OC)cc2c1O
InChIKey: QEJQEIIPZKQCNP-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro for inhibition of [14C]taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells)
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 540.61, ALogP 6.05, HBA 9, HBD 1, PSA 109.75, QED 0.22
Compound (SMILES): O=C(O)CC1(Cc2nc3cc(F)ccc3n2Cc2ccc(Cl)cc2)CCCC1
InChIKey: JHIOTIRMOCOMNO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.88, ALogP 5.45, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): O=C(O)CC1(Cc2nc3cc(F)ccc3n2Cc2ccc(Cl)cc2)CC1
InChIKey: XXJXZRBBJBHJRP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.83, ALogP 4.67, HBA 3, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): CC(C)(Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1)C(=O)O
InChIKey: URQHGYDUPBKZRB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.82, ALogP 4.53, HBA 3, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NO
InChIKey: TUOPJYNQVZOCIM-QNEBEIHSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for its in vitro inhibitory activity against RBL-1 5-LO (time dependent)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 321.51, ALogP 5.86, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): CCCCC/C(O)=C\C/C=C\C/C=C\C=C\CCCCC(=O)O
InChIKey: CQUBJFFAEVIOKA-HJFLXMQASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.47, ALogP 6.1, HBA 2, HBD 2, PSA 57.53, QED 0.18
Compound (SMILES): CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)cc2)c(=O)c2ccccc12
InChIKey: KHBZYYUMMPHBTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production; Imax=84%
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.42, ALogP 3.08, HBA 5, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: KPKQWXGFEKRQQA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DSDNAKHZNJAGHN-MXTYGGKSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX binding from vanilloid receptor
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 628.72, ALogP 4.74, HBA 9, HBD 2, PSA 120.75, QED 0.32
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(OC(C)=O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: ICTJNUKLXZURMF-WHJIUQFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of [3H]RTX binding to human Vanilloid receptor subtype 1 expressed in HEK293 cells
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 796.65, ALogP 5.57, HBA 10, HBD 1, PSA 126.82, QED 0.15
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: IMTPTSBICCCMPL-ZQSPPQLISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of [3H]RTX binding to human Vanilloid receptor subtype 1 expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): Cc1cc(OCCCc2nnn[nH]2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: IRCNRUXYCJHOKT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.43, ALogP 3.65, HBA 6, HBD 1, PSA 85.81, QED 0.47
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O
InChIKey: YYHTVXUCKQXZTF-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro Inhibition of apical sodium-dependent bile acid transporter by measuring the uptake of [3H]taurocholate in hamster ileal ring
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 473.68, ALogP 5.41, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Br)cc1
InChIKey: BWFOQEPCUOWLLA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.75, ALogP 5.54, HBA 3, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: ZURSNWKXHFEFSL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.29, ALogP 5.57, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C1CC(=O)CC(CC(=O)O)C1
InChIKey: VBWHTIYEOJJJIV-GQOOYULLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 358.52, ALogP 6.03, HBA 2, HBD 1, PSA 54.37, QED 0.26
Compound (SMILES): CCC(C)N(c1nc(C)nc2c1sc(=S)n2-c1ccc(C(C)C)cc1Br)C(C)CC
InChIKey: GICGUEOSIUEYIY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 507.57, ALogP 7.81, HBA 6, HBD 0, PSA 33.95, QED 0.31
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c1sc(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: GVGBZPAUPMLWAM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 475.46, ALogP 5.66, HBA 6, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1F
InChIKey: NAPVHZKPFWCRQV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.28, ALogP 5.17, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIKey: ASDOMWATTDEAHB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.3, ALogP 4.89, HBA 3, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): CCCCCCn1cncc1[C@H]1O[C@@H](C(C)(C)Oc2ccc(C)cc2[N+](=O)[O-])OC[C@H]1C/C=C\CCC(=O)O
InChIKey: COOJSXJHFBIVLU-CZWRYMPDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 543.66, ALogP 6.38, HBA 8, HBD 1, PSA 125.95, QED 0.12
Compound (SMILES): CSc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(Cl)ccc32)cc1
InChIKey: QJIJUBVURNNNGU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.95, ALogP 5.5, HBA 4, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCS)CCCC(=O)O
InChIKey: XFUKUUWWLQMTQF-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.6, ALogP 6.76, HBA 2, HBD 2, PSA 37.3, QED 0.14
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)NO
InChIKey: MCJRKZOQFAOCAM-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.49, ALogP 4.61, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)N1
InChIKey: KRFVSYRQZODGIV-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.47, ALogP 5.24, HBA 1, HBD 1, PSA 29.1, QED 0.33
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)OC(C)=O
InChIKey: CNTKAIDEGOKLJP-IQTJLPEBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 362.51, ALogP 5.76, HBA 3, HBD 1, PSA 63.6, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)NO
InChIKey: RIBICZLEFQTZEU-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 335.49, ALogP 5.17, HBA 3, HBD 3, PSA 69.56, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2C1C=CC(O)C1
InChIKey: LBGHDVYWPMQKBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 217.23, ALogP 0.27, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): CC1CC(n2cnc3c(N)ncnc32)C(O)C1O
InChIKey: WWXGAYAYPQEAGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 249.27, ALogP -0.29, HBA 7, HBD 3, PSA 110.08, QED 0.64
Compound (SMILES): C[C@H]1C[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CS1(=O)=O
InChIKey: VZLVYEBEUCOLCO-WOVHLGJYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 577.79, ALogP 3.06, HBA 7, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): COc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3ccccc32)cc1
InChIKey: PSXRKZYICVBJMW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 352.43, ALogP 4.14, HBA 4, HBD 1, PSA 64.35, QED 0.69
Compound (SMILES): Cn1cncc1[C@H]1OC(C)(C)OC[C@H]1C/C=C\CCC(=O)O
InChIKey: AGVLLPFEQYUZHM-ZYSUWKAZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 308.38, ALogP 2.67, HBA 5, HBD 1, PSA 73.58, QED 0.82
Compound (SMILES): Cc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cncn3C)O2)c([N+](=O)[O-])c1
InChIKey: IDSQFTJASXFWNN-LGJMQFESSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.53, ALogP 4.34, HBA 8, HBD 1, PSA 125.95, QED 0.31
Compound (SMILES): Cc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cncs3)O2)c([N+](=O)[O-])c1
InChIKey: AEMOPCLSCUUOFI-IVWCHCLBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.55, ALogP 5.06, HBA 8, HBD 1, PSA 121.02, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCO)CCCC(=O)O
InChIKey: OGEFUFFVZUBHDR-CVJUOOOLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 362.55, ALogP 6.22, HBA 2, HBD 2, PSA 57.53, QED 0.18
Compound (SMILES): CCCCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: NKCHSAFUOLWUFI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.39, ALogP 2.16, HBA 6, HBD 2, PSA 67.13, QED 0.82
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIKey: PHASCUSFBYSGGX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.3, ALogP 5.43, HBA 3, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(N)CCCC(=O)O
InChIKey: VJQKFJDCPRJRMM-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.49, ALogP 5.15, HBA 2, HBD 2, PSA 63.32, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: VPGOLQMDDFIZKL-OIBOYYEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.52, ALogP 0.14, HBA 7, HBD 5, PSA 184.03, QED 0.22
Compound (SMILES): NC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-MRVPVSSYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): c1ccc2nc(COc3ccc(OCCCc4nnn[nH]4)cc3)ncc2c1
InChIKey: WLPRPGJQKABLEH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.39, ALogP 2.73, HBA 7, HBD 1, PSA 98.7, QED 0.48
Compound (SMILES): Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3cc(F)cc(F)c3)nc21
InChIKey: JGJLDZVDEKKFGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 416.34, ALogP 3.8, HBA 5, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): C[C@@H]1C[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CS1(=O)=O
InChIKey: VZLVYEBEUCOLCO-HKQCOZBKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 577.79, ALogP 3.06, HBA 7, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): Cc1ccccc1-c1nc(N(C(N)=O)c2c(F)cccc2F)c2ncn(C)c2n1
InChIKey: KJQHSBCTSWILOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.39, ALogP 3.83, HBA 5, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): CNCCc1c[nH]c2ccc(O)cc12
InChIKey: ASUSBMNYRHGZIG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 190.25, ALogP 1.64, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(O)cc12
InChIKey: LYPCGXKCQDYTFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor was determined in male Sprague-Dawley rat brain.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OCCCO)cc1
InChIKey: AILXYVKRIDLPGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 390.51, ALogP 4.54, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(F)cc1
InChIKey: GSKCWDUWHKSXRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.35, ALogP 4.15, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: AGLJLTHWBDDMGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.32, ALogP 5.78, HBA 4, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NITHSIDVPLTGFG-FHYJZJLOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1274.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NITHSIDVPLTGFG-UZLGZYMTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1274.46
Compound (SMILES): Cc1ccc(-c2nc(N(C(N)=O)c3c(F)cccc3F)c3ncn(C)c3n2)cc1
InChIKey: AAXLOGNAMKQXND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.39, ALogP 3.83, HBA 5, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc(N(C(N)=O)c3c(F)cccc3F)c3ncn(C)c3n2)c1
InChIKey: FZVPNTNQWSFBSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.39, ALogP 3.83, HBA 5, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OCCO)cc1
InChIKey: XKOLCHQZSYHRED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.48, ALogP 4.15, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIKey: JUCUUAVAOJAIHU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): COc1cc(-c2nn[nH]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: KZSIKEBULXUPOH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.48, ALogP 4.58, HBA 7, HBD 1, PSA 95.04, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)NCP(=O)(CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C)NN
InChIKey: STNCLJJKCWRSSW-VNXDFUDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity if the compound was determined against HIV protease
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 969.22, ALogP 5.61, HBA 10, HBD 6, PSA 239.8, QED 0.03
Compound (SMILES): COP(=O)(CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: UXUPWFYAPNLWFD-IXLHQTAOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity if the compound was determined against HIV protease
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 969.22, ALogP 6.79, HBA 10, HBD 4, PSA 210.98, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccc(F)cc3F)nc21
InChIKey: KNAGKJXXNJFKSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.34, ALogP 3.8, HBA 5, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3cccc(F)c3)nc21
InChIKey: MZWLRSGYWBARPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.35, ALogP 3.66, HBA 5, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RJGYFDISIBJKFO-UZLGZYMTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1194.4
Compound (SMILES): Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2c(F)cc(F)cc2F)c2ncn(C)c2n1
InChIKey: KGGLESMVOSVNSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.37, ALogP 4.11, HBA 5, HBD 1, PSA 89.93, QED 0.5
Compound (SMILES): Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2ccc(F)cc2)c2ncn(C)c2n1
InChIKey: IJDLNSOBYMCRJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.39, ALogP 3.83, HBA 5, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2c(F)cccc2F)c2ncn(C)c2n1
InChIKey: PGLYDSGUCPWXPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.38, ALogP 3.97, HBA 5, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): CC1(O)OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: UESINUJQTYESFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.39, ALogP 2.27, HBA 5, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2ccccc2)c2ncn(C)c2n1
InChIKey: QGXYEBCHAJBTEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 376.39, ALogP 3.69, HBA 5, HBD 1, PSA 89.93, QED 0.59
Compound (SMILES): NCC(=O)CCC(=O)O
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human GABAc Rho1 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 131.13, ALogP -0.62, HBA 3, HBD 2, PSA 80.39, QED 0.53
Compound (SMILES): Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccc(F)cc3)nc21
InChIKey: FYHDCPOXMKSPSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.35, ALogP 3.66, HBA 5, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): CCOc1cc(OCCN(CC)CC)c2c(=O)c(OCC)c(-c3ccc(OCC)c(OCC)c3)oc2c1
InChIKey: KOUNKPIJLHXAGQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain particulate cGMP phosphodiesterase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 513.63, ALogP 5.78, HBA 8, HBD 0, PSA 79.6, QED 0.25
Compound (SMILES): Cc1c(C)c2ccc(OCc3csc(C(C)C)n3)cc2oc1=O
InChIKey: TZOMHRVMPVCUTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.42, ALogP 4.57, HBA 5, HBD 0, PSA 52.33, QED 0.66