lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(SC(F)(F)F)cc1
InChIKey: ZRMQOBPQSSPLMP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as calcium flux by FLIPR method
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.41, ALogP 3.68, HBA 6, HBD 1, PSA 76.88, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ncc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cc1
InChIKey: CWOQNPKGXOVEBP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as calcium flux by FLIPR method
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.33, ALogP 3.5, HBA 6, HBD 1, PSA 89.77, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIKey: SOKMIORTCZJPRP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as calcium flux by FLIPR method
Measurement: EC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.41, ALogP 2.36, HBA 7, HBD 1, PSA 111.02, QED 0.66
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccnn2-c2nc(C3CC3)ns2)cc1
InChIKey: XSOMDHYDYIBGDE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as calcium flux by FLIPR method
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.48, ALogP 2.96, HBA 7, HBD 1, PSA 89.77, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YGIOQLCDGYFYHG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 485.71, ALogP 6.84, HBA 3, HBD 2, PSA 43.7, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(C(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KUEAWPYWGRMQBZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 443.63, ALogP 5.67, HBA 3, HBD 2, PSA 43.7, QED 0.52
Compound (SMILES): OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: YENISDFRJFRBTG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 491.68, ALogP 6.82, HBA 3, HBD 2, PSA 43.7, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: XMJDYWKGTJZJPI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 455.69, ALogP 6.95, HBA 2, HBD 1, PSA 23.47, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HIEVNLGZRFCXQK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 441.66, ALogP 6.56, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WOHJZNDNPMLDHG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 427.63, ALogP 6.17, HBA 2, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: OANKVBWIIMIAIY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.61, ALogP 6.13, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NYCDGJDQVAKCGS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.66, ALogP 6.4, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(Cl)c(-c4ccncc4)cc3c(=O)[nH]2)c1
InChIKey: HQQMPYPZJDJFGJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 467.36, ALogP 5.23, HBA 4, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(Cl)c(N4CCC(O)CC4)cc3c(=O)[nH]2)c1
InChIKey: SCGFQZGKLKBIQV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 489.4, ALogP 4.13, HBA 5, HBD 3, PSA 98.32, QED 0.5
Compound (SMILES): CC(=O)O[C@H]1CCN(c2cc3c(=O)[nH]c(-c4cc(CNC(=O)C(C)C)ccc4Cl)nc3cc2Cl)C1
InChIKey: RXYPTNOKEYBZPF-INIZCTEOSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 517.41, ALogP 4.31, HBA 6, HBD 2, PSA 104.39, QED 0.47
Compound (SMILES): CC(=O)O[C@@H]1CCN(c2cc3c(=O)[nH]c(-c4cc(CNC(=O)C(C)C)ccc4Cl)nc3cc2Cl)C1
InChIKey: RXYPTNOKEYBZPF-MRXNPFEDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 517.41, ALogP 4.31, HBA 6, HBD 2, PSA 104.39, QED 0.47
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(Cl)c(N4CC(C(=O)NC(C)(C)C)C4)cc3c(=O)[nH]2)c1
InChIKey: UJTLQEXWSTVVFY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 544.48, ALogP 4.52, HBA 5, HBD 3, PSA 107.19, QED 0.42
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)nc4)ccc3c(=O)[nH]2)c1
InChIKey: OZJJONNFMCAYOG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as inhibition of IL-1beta-induced PGE2 production incubated for 30 mins prior to IL-1beta challenge measured after 18 to 24 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.91, ALogP 5.6, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CC(C)C(=O)NCc1cnc(C(F)F)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[nH]2)c1
InChIKey: XQAWRPQETUPQHC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 516.47, ALogP 5.88, HBA 4, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1
InChIKey: SXZOHBBSSIEDDY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.91, ALogP 5.6, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3nc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[nH]2)c1
InChIKey: VGZHNZPNCFKKSD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.91, ALogP 5.6, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CC(C)C(=O)NCc1cnc(C(F)F)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1
InChIKey: NXZOLQYZYQOURS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.46, ALogP 5.28, HBA 5, HBD 2, PSA 100.63, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCSCC3)O2)CC1
InChIKey: AKODHNGEOUFORT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 364.51, ALogP 2.46, HBA 6, HBD 0, PSA 34.17, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCOCC3)O2)CC1
InChIKey: UNSHPSDZXKDZDW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.44, ALogP 1.74, HBA 6, HBD 0, PSA 43.4, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(Cc4ccccc4)CC3)O2)CC1
InChIKey: LRLMUKKGKWCSTQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 437.58, ALogP 3.22, HBA 6, HBD 0, PSA 37.41, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CC[S+]([O-])CC3)O2)CC1
InChIKey: IKKMDDGWCWRWDI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 380.51, ALogP 1.47, HBA 6, HBD 0, PSA 57.23, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCS(=O)(=O)CC3)O2)CC1
InChIKey: BQWXWYVQIVCGBP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 396.51, ALogP 1.14, HBA 7, HBD 0, PSA 68.31, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCNCC3)O2)CC1
InChIKey: BQGYIRQTWGRQRL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 347.46, ALogP 1.31, HBA 6, HBD 1, PSA 46.2, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(c4ccccc4)CC3)O2)CC1
InChIKey: YMCAXSPZJNPMHX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 423.56, ALogP 3.23, HBA 6, HBD 0, PSA 37.41, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(c4ccccn4)CC3)O2)CC1
InChIKey: FHQARSACZPJNBL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 424.55, ALogP 2.62, HBA 7, HBD 0, PSA 50.3, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccccc4)CC3)O2)CC1
InChIKey: LVRQFEKCQMNAQB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 451.57, ALogP 2.87, HBA 6, HBD 0, PSA 54.48, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)O2)CC1
InChIKey: AEOKAVWIADBGHU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 519.56, ALogP 3.88, HBA 6, HBD 0, PSA 54.48, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccco4)CC3)O2)CC1
InChIKey: RMARPDOMKGOSCL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 441.53, ALogP 2.46, HBA 7, HBD 0, PSA 67.62, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCCC4)CC3)O2)CC1
InChIKey: OKPOTQGIJMVOCK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.62, ALogP 3.13, HBA 6, HBD 0, PSA 54.48, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCN4)CC3)O2)CC1
InChIKey: PCMIZIOZMQFVGQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 444.58, ALogP 1.3, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(C)=O)CC3)O2)CC1
InChIKey: ZPEUIKDDMPOHBF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.5, ALogP 1.57, HBA 6, HBD 0, PSA 54.48, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C(F)(F)F)CC3)O2)CC1
InChIKey: RPHOENXERNUVOJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 2.11, HBA 6, HBD 0, PSA 54.48, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccccc4)CC3)O2)CC1
InChIKey: BVRXELLJAMJMOD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.62, ALogP 2.41, HBA 7, HBD 0, PSA 71.55, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)O2)CC1
InChIKey: VQLNHQYXLDPOCF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 501.65, ALogP 2.72, HBA 7, HBD 0, PSA 71.55, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)O2)CC1
InChIKey: POAIEWIIIXKJRN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 522.07, ALogP 3.07, HBA 7, HBD 0, PSA 71.55, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)O2)CC1
InChIKey: QCESWGLBLOFLSN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.62, ALogP 3.31, HBA 8, HBD 0, PSA 80.78, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)O2)CC1
InChIKey: KTBIQCRMHWZGGG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 532.62, ALogP 2.32, HBA 9, HBD 0, PSA 114.69, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)O2)CC1
InChIKey: YGIDWKQNKMDZJW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.62, ALogP 2.32, HBA 9, HBD 0, PSA 114.69, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4cccs4)CC3)O2)CC1
InChIKey: BHUCMEWUSAGOPR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.65, ALogP 2.48, HBA 8, HBD 0, PSA 71.55, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(C)(=O)=O)CC3)O2)CC1
InChIKey: BWIJSERURKMDCF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 425.55, ALogP 0.98, HBA 7, HBD 0, PSA 71.55, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)Nc4ccccc4)CC3)O2)CC1
InChIKey: FNKLENUNYYYGFY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.58, ALogP 3.26, HBA 6, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): CCCCNC(=O)N1CCC2(CC1)OCC(CN1CCN(c3ccccc3OC)CC1)O2
InChIKey: TXHNBTNTYPCQQT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.59, ALogP 2.53, HBA 6, HBD 1, PSA 66.51, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)NC(C)(C)C)CC3)O2)CC1
InChIKey: MUMWILQJBILXOV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 446.59, ALogP 2.53, HBA 6, HBD 1, PSA 66.51, QED 0.77
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]12
InChIKey: KMCUFWGSXBXDEX-MMJASOHGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5alpha-reductase type 2 assessed as conversion of [3H]testosterone to dihydrotestosterone
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 402.96, ALogP 5.57, HBA 3, HBD 0, PSA 43.37, QED 0.35
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]12
InChIKey: YEUYLGDHYSWSDR-QFNYRDOESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5alpha-reductase type 2 assessed as conversion of [3H]testosterone to dihydrotestosterone
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.99, ALogP 5.96, HBA 3, HBD 0, PSA 43.37, QED 0.32
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]12
InChIKey: KTSVZJASDMKMQE-RACKXPAOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5alpha-reductase type 2 assessed as conversion of [3H]testosterone to dihydrotestosterone
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.02, ALogP 6.35, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CCCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]12
InChIKey: NSEXHJUZKUFLEJ-SXUTZIHKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5alpha-reductase type 2 assessed as conversion of [3H]testosterone to dihydrotestosterone
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.04, ALogP 6.74, HBA 3, HBD 0, PSA 43.37, QED 0.27
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CCCCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]12
InChIKey: FGVMULFMQSTKJW-UAGBHOFDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5alpha-reductase type 2 assessed as conversion of [3H]testosterone to dihydrotestosterone
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.07, ALogP 7.13, HBA 3, HBD 0, PSA 43.37, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]32)C1
InChIKey: UCTLHLZWKJIXJI-LXIBVNSESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5alpha-reductase type 2 assessed as conversion of [3H]testosterone to dihydrotestosterone
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.92, ALogP 5.18, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): C[C@]12CC[C@H](OC(=O)c3ccc(Cl)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=C(C=O)C[C@@H]12
InChIKey: ZFVCMFNKMKESQA-HURDLCFYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of rat liver 5alpha-reductase type 1 assessed as conversion of [3H]testosterone to dihydrotestosterone
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 505.06, ALogP 6.74, HBA 5, HBD 0, PSA 61.19, QED 0.26
Compound (SMILES): C[C@]12CC[C@H](OC(=O)c3ccc(Br)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=C(C=O)C[C@@H]12
InChIKey: IKEQLHKYNNMPJS-HURDLCFYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of rat liver 5alpha-reductase type 1 assessed as conversion of [3H]testosterone to dihydrotestosterone
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 549.51, ALogP 6.85, HBA 5, HBD 0, PSA 61.19, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccccc2)[nH]n1
InChIKey: YGEVXBOQFXDNME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 263.3, ALogP 3.33, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1cc(-c2ccccc2)[nH]n1
InChIKey: YQSLWZWTPSITSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 332.19, ALogP 4.64, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)[nH]n1
InChIKey: QERYOTJCKVFNQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 308.3, ALogP 3.24, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: LYTUKDJWEKDKLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 293.33, ALogP 3.34, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(-c2ccccc2)[nH]n1
InChIKey: MQTJTMNGZBTQSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 342.2, ALogP 4.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1cc(-c2ccccc2)[nH]n1
InChIKey: VEVADZKQQBEBFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 315.74, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cc(-c3ccccc3)[nH]n2)c(C)c1
InChIKey: XVYFZRDGKQUPKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 305.38, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)c1
InChIKey: SQTCVKWQHAUCQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.34, ALogP 3.53, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccccc2)[nH]n1
InChIKey: GJROJSCDXALQLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 277.33, ALogP 3.01, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(-c2ccccc2)[nH]n1
InChIKey: KZJSLTXXSQYDHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.22, ALogP 4.31, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc(-c2ccccc2)[nH]n1
InChIKey: BTEFLQPGMZBGHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 295.32, ALogP 3.15, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: KHMPUYNJHNMWRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 307.35, ALogP 3.02, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)cc1OC
InChIKey: AFHDUFKYXJPCLF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.38, ALogP 3.02, HBA 4, HBD 2, PSA 76.24, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccccc2)[nH]n1
InChIKey: GKUNTQALYUVTFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.29, ALogP 2.6, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3cc(-c4ccccc4)[nH]n3)no2)cc1
InChIKey: AFGXFBDJFZYPCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 360.37, ALogP 3.99, HBA 5, HBD 2, PSA 93.04, QED 0.56
Compound (SMILES): O=C(Nc1ccc2[nH]c(S)nc2c1)c1cc(-c2ccccc2)[nH]n1
InChIKey: CTPGIOYSJRXAJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.39, ALogP 3.49, HBA 4, HBD 4, PSA 86.46, QED 0.43
Compound (SMILES): O=C(Nc1nccs1)c1cc(-c2ccccc2)[nH]n1
InChIKey: WXYYFTWEZISURC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 270.32, ALogP 2.79, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1cc(-c2ccccc2)[nH]n1
InChIKey: ZUMLGJREPGCOPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 227.27, ALogP 1.97, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): O=C(Nc1ccccn1)c1cc(-c2ccccc2)[nH]n1
InChIKey: KZRJWTXLLXLCAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of FLAG-tagged JNK-1 (unknown origin) transfected in African green monkey COS cells by SDS-PAGE analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.29, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)NC2CCCC(C(=O)O)C2)c1
InChIKey: HRJWSEPIRZRGCL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 595.73, ALogP 6.28, HBA 6, HBD 3, PSA 131.39, QED 0.19
Compound (SMILES): O=C(O)c1ccc(OCCCc2ccc(OCCCCOc3ccccc3)cc2)c(C(=O)NC2CCCC(C(=O)O)C2)c1
InChIKey: GKPAULTWHHPIHX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 589.69, ALogP 6.01, HBA 6, HBD 3, PSA 131.39, QED 0.17
Compound (SMILES): CCN(CC)C(=O)/C=C(\C)c1ccc2oc(C(=O)c3ccc(C#N)cc3)c(NC(=O)/C(C#N)=C(/C)O)c2c1
InChIKey: XNKVKPDZYYECOF-DNHURMHYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 510.55, ALogP 5.1, HBA 7, HBD 2, PSA 147.43, QED 0.19
Compound (SMILES): O=C(Nc1cccc2c1OC(C(=O)O)CN2)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: YJUXNXKALPZZEU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 446.5, ALogP 4.6, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(C(=O)O)CN2)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: XECLZFPGQBDBIY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 446.5, ALogP 4.6, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): O=C(Nc1ccc2c(c1)NCC(C(=O)O)O2)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: CZJPOIIEHLJIPY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 446.5, ALogP 4.6, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): CC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: IMSUYCTYIZAUQJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 488.54, ALogP 4.54, HBA 5, HBD 2, PSA 105.17, QED 0.43
Compound (SMILES): CCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: PFNRBMQQVYAWLP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 502.57, ALogP 4.93, HBA 5, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): CCCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: XVRFPOJZAQIRMJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 516.59, ALogP 5.32, HBA 5, HBD 2, PSA 105.17, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: XXFIWZPRMVGKBH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 546.58, ALogP 4.38, HBA 6, HBD 3, PSA 142.47, QED 0.28
Compound (SMILES): O=C(O)CCCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: WJAVSSKFTCSRBJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 560.6, ALogP 4.77, HBA 6, HBD 3, PSA 142.47, QED 0.25
Compound (SMILES): O=C(O)CCCCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: GDNFOLXYEODGCP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 574.63, ALogP 5.16, HBA 6, HBD 3, PSA 142.47, QED 0.22
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: CCNFJZLJCWVIGY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 532.59, ALogP 4.86, HBA 6, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): O=C(O)CCCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: SLUKVGDEBHNLTK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 546.62, ALogP 5.25, HBA 6, HBD 3, PSA 125.4, QED 0.23
Compound (SMILES): O=C(O)CCCCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: AJWHKNGJIRLMHT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 560.65, ALogP 5.64, HBA 6, HBD 3, PSA 125.4, QED 0.2
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCc4ccccc4)cc3)cccc21
InChIKey: DOZMGZVZFNWUJS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 518.57, ALogP 4.47, HBA 6, HBD 3, PSA 125.4, QED 0.3
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCCc4ccccc4)cc3)cccc21
InChIKey: BYTUMFJCBKNJKZ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 546.62, ALogP 5.25, HBA 6, HBD 3, PSA 125.4, QED 0.23
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCOc4ccccc4)cc3)cccc21
InChIKey: AMPOMGVQYYHAGU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 520.54, ALogP 3.91, HBA 7, HBD 3, PSA 134.63, QED 0.3
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCOc4ccccc4)cc3)cccc21
InChIKey: QJLULXIBQDCMAN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.57, ALogP 4.3, HBA 7, HBD 3, PSA 134.63, QED 0.27
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIKey: IRNLQQDWCBJNCF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 548.59, ALogP 4.69, HBA 7, HBD 3, PSA 134.63, QED 0.25
Compound (SMILES): O=C(O)CCCN1C[C@H](C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: CCNFJZLJCWVIGY-AREMUKBSSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 532.59, ALogP 4.86, HBA 6, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): O=C(O)CCCN1C[C@@H](C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: CCNFJZLJCWVIGY-SANMLTNESA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 532.59, ALogP 4.86, HBA 6, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): O=C(O)c1cc(CCc2ccc(Cl)cc2)n[nH]1
InChIKey: DXGVGZAHOJEBES-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human D-amino acid oxidase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 250.69, ALogP 2.55, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): N#C/C=C/c1cc(Cl)cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: QQWLDKMLZHRQRI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase K101P mutant by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 409.83, ALogP 3.6, HBA 6, HBD 1, PSA 97.11, QED 0.6
Compound (SMILES): N#Cc1cc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cccn2c1
InChIKey: UUVBMMWJHPNLHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase K101P mutant by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 388.38, ALogP 2.53, HBA 7, HBD 1, PSA 101.52, QED 0.55
Compound (SMILES): N#Cc1cc2c(Oc3ccc(F)cc3OCCn3ccc(=O)[nH]c3=O)cc(F)cn2c1
InChIKey: ZZRRYEXYIVBDNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase p66/p51 expressed in Escherichia coli BL21 (DE3) pLysS cells preincubated followed by primer/template addition and measured after 30 mins by picogreen dye-based fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 424.36, ALogP 2.81, HBA 7, HBD 1, PSA 101.52, QED 0.51
Compound (SMILES): N#Cc1ccc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cc(F)cc2c1
InChIKey: CZZSYVLCOGCXLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase by Picogreen assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 417.4, ALogP 3.57, HBA 6, HBD 1, PSA 97.11, QED 0.52