lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)Cc1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: BPXWFRXHKNVENH-UCXNPNORSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 584.78, ALogP 5.13, HBA 6, HBD 2, PSA 105.17, QED 0.3
Compound (SMILES): CC(=O)NCc1ccc(-c2ccc(COC3CC[C@H](N4CCCCCC4)[C@H]3OC/C=C\CCC(=O)O)cc2)cc1
InChIKey: MFWYJEKVQQGLOD-SYKIKZFJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 548.72, ALogP 5.72, HBA 5, HBD 2, PSA 88.1, QED 0.31
Compound (SMILES): Fc1c(F)c(F)c(/N=C(\S)NCCC2CCN(Cc3ccccc3)CC2)c(F)c1F
InChIKey: WMWPFWRWNRYMSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.49, ALogP 5.19, HBA 2, HBD 2, PSA 27.63, QED 0.16
Compound (SMILES): Fc1ccccc1/N=C(\S)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: YZBZIQYCQDRBMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 371.52, ALogP 4.63, HBA 2, HBD 2, PSA 27.63, QED 0.44
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: BOULRXFSMMLNQU-FYZJPGDTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease was determined
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 801.98, ALogP 3.6, HBA 9, HBD 6, PSA 201.26, QED 0.09
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 545.51, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N(C)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: MNYBMYFDPMTYGB-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.37, ALogP 2.7, HBA 6, HBD 1, PSA 77.46, QED 0.87
Compound (SMILES): COc1ccc(N(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: GYCRWCLIYCVNDL-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.37, ALogP 2.7, HBA 6, HBD 1, PSA 77.46, QED 0.87
Compound (SMILES): CCN(Cc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(O)c1
InChIKey: YDTMCAGPDAZSQV-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 347.41, ALogP 3.45, HBA 6, HBD 1, PSA 60.39, QED 0.79
Compound (SMILES): S=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccccc1
InChIKey: DLTRNVQWBIAUOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.54, ALogP 4.28, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): CCC(=O)N(O)CC(Cc1ccccc1)C(=O)O
InChIKey: NTLCBKAAVMURGA-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Compound was tested for its inhibitory activity against carboxypeptidase A (CPA)
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 251.28, ALogP 1.56, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): O=CN(O)C[C@H](Cc1ccccc1)C(=O)O
InChIKey: JLLYWHVRZCWYOH-JTQLQIEISA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Compound was tested for its inhibitory activity against carboxypeptidase A (CPA)
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.23, ALogP 0.78, HBA 3, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): C#CCN(Cc1ccc2nc(CN3CCC(O)C3)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: XGPBUQSDSBAGBU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 566.62, ALogP 3.38, HBA 9, HBD 3, PSA 144.96, QED 0.15
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(CN3CCOCC3)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: HWKJRQSFSZVEKS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 598.64, ALogP 4.09, HBA 9, HBD 2, PSA 133.96, QED 0.16
Compound (SMILES): COc1cccc(C/N=C(\N)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: IQBVDNRATVHASP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.3, ALogP 3.5, HBA 3, HBD 1, PSA 56.84, QED 0.68
Compound (SMILES): COc1ccc(N/C(S)=N/CCC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIKey: XUDCMTDBQJKYGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 458.58, ALogP 4.61, HBA 6, HBD 2, PSA 89.23, QED 0.19
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccccc1
InChIKey: AAGIPTWRMQZWAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.47, ALogP 4.11, HBA 2, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): COc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: WPGZXQCLJIYEMI-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 486.52, ALogP 4.7, HBA 8, HBD 1, PSA 130.25, QED 0.27
Compound (SMILES): Cc1nn2ncccc2c1C(=O)NC1CC2CCCC(C1)N2C
InChIKey: WSGKIENLLVRLEO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 313.41, ALogP 1.78, HBA 5, HBD 1, PSA 62.53, QED 0.92
Compound (SMILES): CCC(=O)N(Cc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(O)c1
InChIKey: QGLJHEPQXORJPJ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 3.37, HBA 6, HBD 1, PSA 77.46, QED 0.76
Compound (SMILES): COc1ccc(N(Cc2cc(OC)c(OC)c(OC)c2)C(C)=O)cc1O
InChIKey: JUUHDMZAPOUXFG-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.39, ALogP 2.98, HBA 6, HBD 1, PSA 77.46, QED 0.82
Compound (SMILES): O=C(O)/C(CCc1ccccc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: KGTNQRZRKHIXEI-JSLDZMDGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.65, ALogP 7.53, HBA 5, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): O=C(O)C(Cc1ccccc1)CN(O)C(=O)CCc1ccccc1
InChIKey: GMSLITYNCPRTKB-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Compound was tested for its inhibitory activity against carboxypeptidase A (CPA)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.38, ALogP 2.78, HBA 3, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C(CCN(C)C)CN2
InChIKey: KLJAXTVFYKOOCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
Measurement: Kd = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 220.32, ALogP 2.16, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)ccc3o2)CC1
InChIKey: WICYEJWLHJNDAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
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), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.52, ALogP 2.97, HBA 6, HBD 1, PSA 79.04, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1OC(C)(C)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: BLQRRTMBZPZHCY-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 469.53, ALogP 4.57, HBA 7, HBD 1, PSA 104.18, QED 0.4
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cnn3ccccc13)C2
InChIKey: NYZBMEKUSBPHTM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 284.36, ALogP 1.69, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): CCCCCCCCCCCCCCC(C)(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: PDUGZKGNDHDETD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 577.89, ALogP 11.07, HBA 3, HBD 1, PSA 55.4, QED 0.1
Compound (SMILES): O=C(O)/C(=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)c1cccs1
InChIKey: UZOHPPMWSZBDPD-TVKQRKNISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.62, ALogP 7, HBA 6, HBD 1, PSA 81.01, QED 0.2
Compound (SMILES): COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc1O
InChIKey: BXDRTHBTGNNTEW-NHCUHLMSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MT1-MMP expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): O=C(O)/C(Cc1ccc(O)cc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: QDYSCDCWZYTXRY-VBMGMRCRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 524.62, ALogP 6.84, HBA 6, HBD 2, PSA 101.24, QED 0.17
Compound (SMILES): O=C(O)C(Cc1ccccc1)CN(O)C(=O)CCCc1ccccc1
InChIKey: DNISLJYZWJVIBT-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Compound was tested for its inhibitory activity against carboxypeptidase A (CPA)
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 341.41, ALogP 3.17, HBA 3, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCC4)cc3c2)cc1
InChIKey: NAQIDFISILZVAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 316.4, ALogP 4.61, HBA 3, HBD 0, PSA 40.17, QED 0.71
Compound (SMILES): N#Cc1ccc(C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)cc1
InChIKey: NXCNRQBBNYHOOQ-UPHRSURJSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.43, ALogP 4.17, HBA 5, HBD 1, PSA 92.44, QED 0.73
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), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 447.58, ALogP 4.77, HBA 5, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): CCCCCCCCCCCCC(C)OC(=O)C(C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1
InChIKey: MGNJRASCGJFYPW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 541.73, ALogP 7.68, HBA 6, HBD 1, PSA 83.09, QED 0.11
Compound (SMILES): CCCCCCCCCCCCC(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: DHWGXBWBAOFDKI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.81, ALogP 9.9, HBA 3, HBD 1, PSA 55.4, QED 0.12
Compound (SMILES): CCCCCCCCCCC(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: DZJXEACNNORFQU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.76, ALogP 9.12, HBA 3, HBD 1, PSA 55.4, QED 0.14
Compound (SMILES): CCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: IYUVUGBSWSXNOM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.62, ALogP 7.17, HBA 3, HBD 1, PSA 55.4, QED 0.22
Compound (SMILES): NCc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(C(=O)O)c2c34)c(OCC(=O)O)c1
InChIKey: XHFPCCAKVFLVPR-ZDUSSCGKSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of tritium labeled selective glycine antagonist [3H]- SM-18400
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.9, ALogP 3.5, HBA 5, HBD 5, PSA 154.74, QED 0.34
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: CEOHTHFVBVOUHF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro binding affinity for rat V1a receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 483.57, ALogP 6.62, HBA 3, HBD 1, PSA 54.34, QED 0.31
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 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 762.63, ALogP 3.47, HBA 18, HBD 14, PSA 327.98, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: FIGPTAABOPCRSH-BHTNCQBCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 958.97, ALogP 1.23, HBA 11, HBD 10, PSA 340.87, QED 0.05
Compound (SMILES): CCCC/C=C/CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: YUARJAOYWUNVQS-CMDGGOBGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 354.53, ALogP 6.68, HBA 2, HBD 1, PSA 29.46, QED 0.46
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(CC#CCCO)cc1OC2(C)C
InChIKey: VEIWZDPVWRNPDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 326.44, ALogP 3.93, HBA 3, HBD 2, PSA 49.69, QED 0.64
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CC(COc1ccccc1)C(=O)O)C(=O)O
InChIKey: NPSLSRFNBWSPSO-NXJLTJBGSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 475.54, ALogP 4.27, HBA 4, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): C#CCN(Cc1ccc2nc(CN(C)C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZXXNZLMQZIZIQP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 524.58, ALogP 3.88, HBA 8, HBD 2, PSA 124.73, QED 0.18
Compound (SMILES): COC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1
InChIKey: FBCFUBQBVXYMCU-JLQWRZHPSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 972.99, ALogP 1.32, HBA 12, HBD 9, PSA 329.87, QED 0.04
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cnccc3CCO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: BGPOBSBSTJWARV-HVYQDUJKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 522.69, ALogP 5.01, HBA 6, HBD 2, PSA 92.12, QED 0.36
Compound (SMILES): CCCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: APZRMZNKLVPYEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1)
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 352.52, ALogP 6.13, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1Cl)C1CCCCC1)C(=O)O
InChIKey: XZHRGACCVYAWIX-STBIYBPSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.97, ALogP 6.57, HBA 5, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): O=C(O)Cc1ccccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23
InChIKey: GEZYNNQVBWEXJA-ZDUSSCGKSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of tritium labeled selective glycine antagonist [3H]- SM-18400
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 426.86, ALogP 4.21, HBA 3, HBD 4, PSA 119.49, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sc(Cl)cc32)cc1)c1ccccc1-c1ccccc1
InChIKey: AZRBAQMNBZZIDL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro binding affinity to human V1a receptor
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 487.02, ALogP 7.3, HBA 3, HBD 1, PSA 49.41, QED 0.33
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]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1
InChIKey: YUULFXAQUWEYNP-GXAWFILRSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of rat squalene epoxidase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 914.73, ALogP 4.45, HBA 22, HBD 16, PSA 394.74, QED 0.08
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(CC#CCCCN)cc1OC2(C)C
InChIKey: FOTUIMIDQCPQEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.48, ALogP 4.29, HBA 3, HBD 2, PSA 55.48, QED 0.49
Compound (SMILES): C/C(=N\OC(c1cc(OCc2ccc3ccccc3n2)on1)C1CCCCC1)C(=O)O
InChIKey: TUKVYNRUXVSFMY-MFKUBSTISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 423.47, ALogP 4.9, HBA 7, HBD 1, PSA 107.04, QED 0.41
Compound (SMILES): O=C(O)C(COc1ccccc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC1C(=O)O
InChIKey: WJWMGFSRCPMLPA-VTRCLXOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.58, ALogP 4.76, HBA 4, HBD 2, PSA 104.14, QED 0.39
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3ccncc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: HCLFUHWPLXVRIS-HLOJMEPRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 478.63, ALogP 5.48, HBA 5, HBD 1, PSA 71.89, QED 0.43
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cccnc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: PJTDGAAOPNDSMH-PCFKBGPBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): NCc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(C(=O)O)c2c34)c(CC(=O)O)c1
InChIKey: IEFCEOQWXAGOBM-ZDUSSCGKSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of tritium labeled selective glycine antagonist [3H]- SM-18400
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 455.9, ALogP 3.66, HBA 4, HBD 5, PSA 145.51, QED 0.37
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)/N=C(\S)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: NFZDYJGIZPIPRO-DUNHVNQZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease was determined
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 783.01, ALogP 3.53, HBA 9, HBD 6, PSA 193.39, QED 0.06
Compound (SMILES): COC(=O)[C@@H](/N=C(\S)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: ODVBQDZMRBBNQS-DUNHVNQZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease was determined
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 783.01, ALogP 3.53, HBA 9, HBD 6, PSA 193.39, QED 0.06
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: DSUZCBIISAIOSU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro binding affinity to human V1a receptor
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.02, ALogP 7.3, HBA 3, HBD 1, PSA 49.41, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sc(Cl)cc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: KGJITLSWWDQHRZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro binding affinity for rat V1a receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 479.82, ALogP 6.94, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCCCc3sccc32)c(Cl)c1
InChIKey: SANDMOXQSHAQIJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro binding affinity to human V1a receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.94, ALogP 6.08, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(CO)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: ZUUXOHOKHDXECL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 529.53, ALogP 3.75, HBA 8, HBD 3, PSA 141.72, QED 0.17
Compound (SMILES): C#CCN(Cc1ccc2nc(COCCOC)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: CZIBKFAASFVRDG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 555.59, ALogP 3.98, HBA 9, HBD 2, PSA 139.95, QED 0.11
Compound (SMILES): COc1ccc(Cl)cc1CN1CCN(C2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1
InChIKey: BTFSLEXEAAFSHO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM 09151 from D2 receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.01, ALogP 4.15, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): COc1ccc(C)cc1CN1CCN(C2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1
InChIKey: HBAHXUZJEDMSCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM 09151 from D2 receptor
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 433.6, ALogP 3.8, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): C#CCN(Cc1ccc2nc(CN)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FULQTNPMXWQYOY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 496.53, ALogP 3.27, HBA 8, HBD 3, PSA 147.51, QED 0.18
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(C=C=CCCCC(=O)O)cc1OC2(C)C
InChIKey: CCDFPCRJFJIHKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 3170 nM (pChEMBL 5.5)
Descriptors: MW 368.47, ALogP 5.43, HBA 3, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CCCCC#CCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: DVCBEVODQHDPAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.52, ALogP 6.13, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): NCc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(C(=O)O)c2c34)cc1
InChIKey: YJGFPBHTLUTDBZ-ZDUSSCGKSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of tritium labeled selective glycine antagonist [3H]- SM-18400
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.86, ALogP 4.04, HBA 3, HBD 4, PSA 108.21, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)c(Cl)c1
InChIKey: WOQKQTWOLGQMPS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro binding affinity for rat V1a receptor
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 480.95, ALogP 5.69, HBA 4, HBD 2, PSA 78.09, QED 0.39
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(Oc2ccccc2)c1
InChIKey: SKRSSNZOVQMETG-UVTDQMKNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 313.4, ALogP 3.97, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: VQAXRPAGHNBDHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.25, ALogP 2.72, HBA 4, HBD 2, PSA 97.84, QED 0.42
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCCC(N)C(=O)O
InChIKey: NLDLKWGYMSAECU-FNSBAWCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu by displacement of radioligand [3H]DAGO in rat brain membrane
Measurement: Ki = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 584.68, ALogP -1.55, HBA 8, HBD 9, PSA 261.27, QED 0.06
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(CN(C)C)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: QLIJGQPOJXXVAF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 556.6, ALogP 4.32, HBA 8, HBD 2, PSA 124.73, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3cccnc3)nc2c1
InChIKey: IIIXDDOCSBCSNQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 19119 nM (pChEMBL 4.71999979019165)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(C3CCCCC3)nc2c1
InChIKey: PLKPKIIZGCWKSF-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 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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): Cc1c(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)n1-c1ccccc1.[Na+]
InChIKey: JOFOALYSYAXZNW-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.55, ALogP 5.23, HBA 4, HBD 3, PSA 82.69, QED 0.39
Compound (SMILES): CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C1CCCCC1.[Na+]
InChIKey: BZFIRXYAXUQHJZ-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.58, ALogP 5.44, HBA 4, HBD 3, PSA 82.69, QED 0.45
Compound (SMILES): Cc1ccc(CN2CCN(C3CCc4cccc5c4N(C3=O)C(C)C5)CC2)cc1
InChIKey: DKBPJHJAUABOCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM 09151 from D2 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.54, ALogP 3.41, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): Cc1nn2ncccc2c1C(=O)NC1CC2CCC(C1)N2C
InChIKey: KLIOVLZVDLWBNG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 299.38, ALogP 1.39, HBA 5, HBD 1, PSA 62.53, QED 0.91
Compound (SMILES): Cc1nn2ccccc2c1C(=O)NC1CC2CCC(C1)N2C
InChIKey: SSIDKVKXSOUCGB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 298.39, ALogP 2, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1cnn3ccccc13)C2
InChIKey: OYMSVEYECKLFKC-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 285.35, ALogP 2.12, HBA 5, HBD 0, PSA 46.84, QED 0.79
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1
InChIKey: ZVUYUQANTKZJHA-MFKUBSTISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.47, ALogP 5.13, HBA 5, HBD 1, PSA 81.01, QED 0.42
Compound (SMILES): CCCCC(CCCC)C(O/N=C(\C)C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: HIYFSMZDGZFVDT-NJZRLIGZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.62, ALogP 7.33, HBA 5, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(C/C=C/CCCF)cc1OC2(C)C
InChIKey: YMYYGMHEAJZHFP-GQCTYLIASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.47, ALogP 5.85, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): Cc1nn2ccccc2c1C(=O)NC1CC2CCCC(C1)N2C
InChIKey: DDXNCRLHYFCOJD-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 312.42, ALogP 2.39, HBA 4, HBD 1, PSA 49.64, QED 0.93
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)c(Cl)c1)c1cc(Cl)ccc1F
InChIKey: HAUDSCFTEURAFA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vitro for its binding affinity to rat V2 receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 501.37, ALogP 6.04, HBA 4, HBD 2, PSA 78.09, QED 0.36
Compound (SMILES): C#CCN(Cc1ccc2nc(CNS(C)(=O)=O)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: NGDMVKIGYMOOFN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 574.62, ALogP 2.86, HBA 9, HBD 3, PSA 167.66, QED 0.14
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: KMJRJTUFQCNYNM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro binding affinity to human V2 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 525.03, ALogP 6.91, HBA 4, HBD 2, PSA 78.09, QED 0.27
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccc(I)cc1)c1cccc(/C(=N\OCCC(=O)O)c2cccnc2)c1
InChIKey: PUECHKOKBSMEOQ-RMLRFSFXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 607.47, ALogP 4.19, HBA 6, HBD 2, PSA 117.95, QED 0.15
Compound (SMILES): Cn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)C3CCCCC3)cc1)CC2
InChIKey: MATNAGUVHYFKBR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro binding affinity for rat V1a receptor
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 434.57, ALogP 4.87, HBA 5, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3cn(C)nc3-c3sccc32)cc1
InChIKey: RJPWHQJJVUOTQT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro binding affinity for rat V1a receptor
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.54, ALogP 4.91, HBA 5, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1)c1ccc(F)cc1Cl
InChIKey: YVQPZPDRAWIKJZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro binding affinity for rat V1a receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.93, ALogP 5.39, HBA 4, HBD 2, PSA 78.09, QED 0.42
Compound (SMILES): Cc1cc2nc(CN(C)C)nc(O)c2cc1CN(C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: PIJPGQUAFGYGMW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 532.58, ALogP 4.32, HBA 8, HBD 2, PSA 124.73, QED 0.24
Compound (SMILES): Cc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)n1-c1ccccc1.[Na+]
InChIKey: JKELGOHCLUHPHU-INAJTNRBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.54, ALogP 5.32, HBA 4, HBD 3, PSA 82.69, QED 0.41
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: PJZSRUKFPMOTFE-KTZMUZOWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 576.46, ALogP 4.89, HBA 4, HBD 2, PSA 96.36, QED 0.25
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: POPJWIHAKVJLHO-KTZMUZOWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.55, ALogP 4.43, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): COCCOCC(CC(Cc1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: QMUQKJRQOCWGQF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 367.4, ALogP 0.8, HBA 5, HBD 3, PSA 122.16, QED 0.44
Compound (SMILES): CC1Cc2cccc3c2N1C(=O)C(N1CCN(Cc2ccc(Cl)cc2)CC1)CC3
InChIKey: DGUCYPDNCXXCGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-YM 09151 from D2 receptor
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 409.96, ALogP 3.75, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CCCCCCN(Cc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(O)c1
InChIKey: LLGLVEMHJHJUOB-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.52, ALogP 5.01, HBA 6, HBD 1, PSA 60.39, QED 0.5
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): CCCCC(CCCC)C(O/N=C/C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: GCGDLCMEEISYRP-VUTHCHCSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.59, ALogP 6.94, HBA 5, HBD 1, PSA 81.01, QED 0.21
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1
InChIKey: AYVDKTHMYIIUDD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro binding affinity for rat V1a receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.51, ALogP 5.04, HBA 4, HBD 2, PSA 78.09, QED 0.46
Compound (SMILES): C#CCN(Cc1ccc2nc(CSc3ncccn3)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: OVXKHJKTKXTYPF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 586.63, ALogP 3.11, HBA 10, HBD 4, PSA 178.73, QED 0.1
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: WEOUXETYJHONTM-XLVZBRSZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 607.47, ALogP 4.23, HBA 6, HBD 2, PSA 117.95, QED 0.13
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: HEMGORMJZTVDGN-KTZMUZOWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 495.56, ALogP 4.2, HBA 6, HBD 2, PSA 139.5, QED 0.22
Compound (SMILES): CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+]
InChIKey: BMZNJXNZRBHZHX-STYNFMPRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.51, ALogP 4.52, HBA 4, HBD 3, PSA 82.69, QED 0.54
Compound (SMILES): O=C(O)CCCO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: CRSIIGUKJRYLGG-ZZIIXHQDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 593.44, ALogP 3.84, HBA 6, HBD 2, PSA 117.95, QED 0.14
Compound (SMILES): Cc1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+]
InChIKey: MUOXIDSUZSZCNE-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.46, ALogP 3.7, HBA 4, HBD 3, PSA 82.69, QED 0.62