lovingscience/chembl-v37-raw-activities huggingface dataset:
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 = 12.59 nM (pChEMBL 7.900000095367432)
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 = 36.31 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: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
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 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 284.36, ALogP 1.69, HBA 4, HBD 1, PSA 49.64, QED 0.91
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
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 = 4.266 nM (pChEMBL 8.369999885559082)
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: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 447.58, ALogP 4.77, HBA 5, HBD 0, PSA 58.81, QED 0.56
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 = 1.2 nM (pChEMBL 8.920000076293945)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity to rat V2 receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
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: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against hepatitis C virus NS3 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 958.97, ALogP 1.23, HBA 11, HBD 10, PSA 340.87, QED 0.05
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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.54, ALogP 4.27, HBA 4, HBD 3, PSA 112.93, QED 0.36
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), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 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): O=C(Nc1ccc(C(=O)N2CCCCc3sc(Cl)cc32)cc1)c1ccccc1-c1ccccc1
InChIKey: AZRBAQMNBZZIDL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity to rat V2 receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 487.02, ALogP 7.3, HBA 3, HBD 1, PSA 49.41, QED 0.33
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), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
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), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 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): 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: Binding affinity was evaluated for competitive inhibition of HIV-1 Protease
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity to rat V2 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity to rat V2 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro binding affinity to human V2 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 442.94, ALogP 6.08, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1CN1CCN(C2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1
InChIKey: BTFSLEXEAAFSHO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from D4 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from D4 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 433.6, ALogP 3.8, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)c(Cl)c1
InChIKey: WOQKQTWOLGQMPS-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 = 6 nM (pChEMBL 8.220000267028809)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
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: 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 = 2238.7 nM (pChEMBL 5.650000095367432)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 584.68, ALogP -1.55, HBA 8, HBD 9, PSA 261.27, QED 0.06
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3cccnc3)nc2c1
InChIKey: IIIXDDOCSBCSNQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.28, ALogP 3.52, HBA 3, HBD 1, PSA 71.82, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: MPOIUZUPKNLRIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 25850 nM (pChEMBL 4.590000152587891)
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 = 2.5 nM (pChEMBL 8.600000381469727)
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), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from D4 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 389.54, ALogP 3.41, HBA 3, HBD 0, PSA 26.79, QED 0.8
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 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 2.12, HBA 5, HBD 0, PSA 46.84, QED 0.79
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 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.42, ALogP 2.39, HBA 4, HBD 1, PSA 49.64, QED 0.93
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), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity to rat V2 receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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), Homo sapiens
UniProt: P37288
Assay: In vitro binding affinity to human V1a receptor
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vitro for its binding affinity to rat V2 receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 466.93, ALogP 5.39, HBA 4, HBD 2, PSA 78.09, QED 0.42
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), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 1 nM (pChEMBL 9)
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), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
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 > 1000 nM (pChEMBL 6)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from D4 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.96, ALogP 3.75, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C
InChIKey: CUYUGMHVGXPLGA-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1
InChIKey: AYVDKTHMYIIUDD-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.51, ALogP 5.04, HBA 4, HBD 2, PSA 78.09, QED 0.46
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), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
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), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
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 = 18 nM (pChEMBL 7.75)
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), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
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), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 377.46, ALogP 3.7, HBA 4, HBD 3, PSA 82.69, QED 0.62
Compound (SMILES): Cc1ccc(CN2CCN(C3CCc4cccc5c4N(C3=O)C(C)(C)C5)CC2)cc1
InChIKey: OLGSDKVBQGETRV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from D4 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.57, ALogP 3.8, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CC1(C)Cc2cccc3c2N1C(=O)C(N1CCN(Cc2ccc(Cl)cc2)CC1)CC3
InChIKey: INLLPBCEAMPLDT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from D4 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.99, ALogP 4.14, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
InChIKey: UQUFRFSCUYVXBM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 655.8, ALogP 3.26, HBA 7, HBD 5, PSA 162.51, QED 0.11
Compound (SMILES): Cc1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1.[Na+]
InChIKey: MCWRHAXLVQNJSW-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 425.5, ALogP 4.42, HBA 4, HBD 3, PSA 82.69, QED 0.47
Compound (SMILES): CC(C)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+]
InChIKey: XTONDCSOJQGSGL-OSWQSNKQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 403.49, ALogP 4.6, HBA 4, HBD 3, PSA 82.69, QED 0.57
Compound (SMILES): O=C(O)CO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: DQRRRJQMMFHFRI-XTCLZLMSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 565.39, ALogP 3.06, HBA 6, HBD 2, PSA 117.95, QED 0.22
Compound (SMILES): O=C(O)CNC(=O)C(Cc1ccccc1)CC(COc1ccccc1)C(=O)O
InChIKey: CPYPLUDLRCSHAZ-UHFFFAOYSA-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 385.42, ALogP 2.22, HBA 4, HBD 3, PSA 112.93, QED 0.55
Compound (SMILES): Cc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: WPBWMPUZDXLQIX-NILCVCNASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 492.66, ALogP 5.79, HBA 5, HBD 1, PSA 71.89, QED 0.4
Compound (SMILES): COc1ccccc1C/N=C(\N)c1ccc(OC(F)(F)F)cc1
InChIKey: BOWYULWXOYQNDI-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 324.3, ALogP 3.5, HBA 3, HBD 1, PSA 56.84, QED 0.68
Compound (SMILES): N=C(NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: AGNLIGOLIXPXKY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 278.28, ALogP 3.82, HBA 1, HBD 2, PSA 35.88, QED 0.65
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2)c1
InChIKey: BXVLOKOSLGIICL-ZMOGYAJESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.56, ALogP 4.29, HBA 4, HBD 2, PSA 96.36, QED 0.42
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: HZGNFWNTVQBRHK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from human
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 621.74, ALogP 1.76, HBA 8, HBD 4, PSA 162.95, QED 0.2
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccc(I)cc1)c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: JILQVWNDRFJPRF-KIBLKLHPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 604.51, ALogP 5.63, HBA 4, HBD 2, PSA 96.36, QED 0.22
Compound (SMILES): CC(C)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIKey: QQLADGLOCLVAMO-AJOFXCDPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 437.51, ALogP 5.01, HBA 4, HBD 3, PSA 82.69, QED 0.44
Compound (SMILES): O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3
InChIKey: MDCLDPYRUQCBTL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from D4 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.93, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): Cc1ccc(CN2CCN(C3CCc4cccc5c4N(CC5)C3=O)CC2)cc1
InChIKey: VKKGUQYWMBPDPR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from D4 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.52, ALogP 3.02, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C(O)CCO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: ZHBPUNZHLIFKIH-SLEBQGDGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 579.42, ALogP 3.45, HBA 6, HBD 2, PSA 117.95, QED 0.16
Compound (SMILES): COc1cc(C)ccc1CN1CCN(C2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1
InChIKey: PPLIBGVHLPPEBD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from D4 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.6, ALogP 3.8, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cccnc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: YKPJTNNQDJFQBF-HLOJMEPRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.63, ALogP 5.48, HBA 5, HBD 1, PSA 71.89, QED 0.43
Compound (SMILES): CNCCC1CCc2ccccc21
InChIKey: IWDAUCHNKSJCIN-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 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 175.28, ALogP 2.33, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): N=C(NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: UXJDEKUGJUQMDW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 244.72, ALogP 3.46, HBA 1, HBD 2, PSA 35.88, QED 0.63
Compound (SMILES): N=C(NCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIKey: MFYLPPQKSKWOII-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 294.28, ALogP 3.7, HBA 2, HBD 2, PSA 45.11, QED 0.67
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: QNSOXESEHPFNCD-YCPBAFNGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 590.48, ALogP 5.28, HBA 4, HBD 2, PSA 96.36, QED 0.22
Compound (SMILES): O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
InChIKey: CZTQZXZIADLWOZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C(O)CN1CC(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIKey: NVRFXAMSIAVBKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.68, ALogP 1.1, HBA 5, HBD 1, PSA 121.06, QED 0.49
Compound (SMILES): Cc1ccc(C#N)c(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c1
InChIKey: JEPFLJRQSBXCNS-PLNGDYQASA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 4.96, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): CC(=O)c1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: DKANVOYVQMYLKY-PLNGDYQASA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.53, ALogP 4.89, HBA 8, HBD 1, PSA 138.09, QED 0.2
Compound (SMILES): CCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: USUKSIWJMDJSSI-ORSPOGDCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 506.69, ALogP 6.04, HBA 5, HBD 1, PSA 71.89, QED 0.35
Compound (SMILES): CC(C)(NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: RKAKHLWCVBGMID-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 428.58, ALogP 4.14, HBA 5, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-PXNSSMCTSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CSc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: TXUSMUFYBFYEOX-PLNGDYQASA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.59, ALogP 5.41, HBA 8, HBD 1, PSA 121.02, QED 0.19
Compound (SMILES): CC(C)(C)c1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: GQISCPGEZUUCRE-STHJYCLQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 534.74, ALogP 6.78, HBA 5, HBD 1, PSA 71.89, QED 0.32
Compound (SMILES): CCCCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: AGAXMMPHPXHEAW-YFSTVHLBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 534.74, ALogP 6.82, HBA 5, HBD 1, PSA 71.89, QED 0.27
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cncc(CO)c3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: LDWKPIFSGPLNJT-PCFKBGPBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: NBCJMCYBNVOOFP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro binding affinity to human V1a receptor
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 518.02, ALogP 7.27, HBA 3, HBD 1, PSA 54.34, QED 0.27
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2nc3cc(Cl)ccc3s2)C1=O
InChIKey: GHYVVUAWEAOHGR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 353.74, ALogP 1.33, HBA 6, HBD 1, PSA 107.88, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: ZDIROZZUYKRUKS-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 457.58, ALogP 3.36, HBA 6, HBD 3, PSA 90.87, QED 0.36
Compound (SMILES): CSc1ccccc1OC(C)(C)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: XXPWPQBCBTVEOV-PLNGDYQASA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.59, ALogP 5.5, HBA 6, HBD 1, PSA 77.88, QED 0.37
Compound (SMILES): COc1ccccc1OC(C)(C)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: BKUIFBFTMKKWAP-PLNGDYQASA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 441.52, ALogP 4.79, HBA 6, HBD 1, PSA 87.11, QED 0.53
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CC(COc1ccccc1)C(=O)O)C(=O)O
InChIKey: NPSLSRFNBWSPSO-PAHOBDAQSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.54, ALogP 4.27, HBA 4, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccc(F)cc1
InChIKey: QVSJMOFAYTYCRT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 262.71, ALogP 3.59, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): CC(C)(Oc1ccccc1F)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: NJWKDECCDCFCCL-ARJAWSKDSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 429.49, ALogP 4.92, HBA 5, HBD 1, PSA 77.88, QED 0.57
Compound (SMILES): CC(C)(Oc1cccc(F)c1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: ASWGNIDENBLKMB-ARJAWSKDSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.49, ALogP 4.92, HBA 5, HBD 1, PSA 77.88, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1
InChIKey: PBTHEXRSPYUHQA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro binding affinity to human V1a receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.52, ALogP 4.9, HBA 4, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-XLIONFOSSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@H](Nc1nccc(-c2cc(N3CCOCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIKey: FEGPYUXSDDPKOY-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-alpha-2 kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.53, ALogP 5.63, HBA 7, HBD 1, PSA 76.06, QED 0.36
Compound (SMILES): O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
InChIKey: IPMYMEWFZKHGAX-ZKSIBHASSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) incubated for 2 hrs in presence of staurosporine by fluorescence based analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 564.5, ALogP 2.21, HBA 12, HBD 9, PSA 217.6, QED 0.16
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: WZRFJAWNOKIPAY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 279.17, ALogP 4.11, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CC(COc1ccccc1)C(=O)O
InChIKey: CXWNRJVOFAKQLW-WTQRLHSKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP) from rat kidney
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 461.51, ALogP 3.88, HBA 4, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): Cn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)c3ccc(Cl)cc3Cl)cc1)CC2
InChIKey: XXRAFEGBKSUIRZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro binding affinity to human V1a receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 497.41, ALogP 5.91, HBA 5, HBD 1, PSA 67.23, QED 0.38
Compound (SMILES): Cc1cc(SCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: BRJMQPVPYANNPC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.45, ALogP 5.1, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CC(C)c1cc(Oc2c(C(C)C)cc(NC(=O)C(=O)O)cc2C(C)C)ccc1O
InChIKey: FUZOXVYSFHUFLC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.49, ALogP 5.58, HBA 4, HBD 3, PSA 95.86, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(O)c2ccc(F)cc2)c1
InChIKey: JLRFZRFZFZGWFE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.41, ALogP 4.05, HBA 5, HBD 4, PSA 116.09, QED 0.46
Compound (SMILES): Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1
InChIKey: RSYUFYQTACJFML-UKRRQHHQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 274.27, ALogP 1.84, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: LGIMDWHICRDCBI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.17, ALogP 4.11, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): N=C(NCc1cc(Cl)cc(Cl)c1)c1ccc(OC(F)(F)F)cc1
InChIKey: HCUDNPNQOOAXTQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.17, ALogP 5.01, HBA 2, HBD 2, PSA 45.11, QED 0.59
Compound (SMILES): CCN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: HFYNEGDIVGRLAN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 272.3, ALogP 0.23, HBA 4, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): O=C(O)CC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2)c1
InChIKey: CARSCMJPENPADT-FSJBWODESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 436.53, ALogP 3.9, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(Cc2ccc(Cl)cc2)c1
InChIKey: RMLCYFMXRWOBAA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.87, ALogP 5.07, HBA 4, HBD 3, PSA 95.86, QED 0.5
Compound (SMILES): Cc1cc(C)cc(C/N=C(\N)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: FIEANALIZMBYPO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 322.33, ALogP 4.11, HBA 2, HBD 1, PSA 47.61, QED 0.68
Compound (SMILES): COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1O
InChIKey: XGTBMCGGGJLOPS-IFMALSPDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): Cc1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1.[Na+]
InChIKey: XBNGSPGTTWODEO-AJOFXCDPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.48, ALogP 4.5, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): Cc1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+]
InChIKey: ZWNRSOZUNNPXNL-SMUJUYJDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.44, ALogP 3.78, HBA 4, HBD 3, PSA 82.69, QED 0.66