lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc2ccc([C@@]3(C)C[C@H]4CCC(C)(C)N4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QTGXBTZPYCUAQA-JXSYCYSGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 589.74, ALogP 6.43, HBA 8, HBD 1, PSA 101.82, QED 0.22
Compound (SMILES): CCCCc1nc2ccc([C@H]3ON4CCCC4C3C(=O)OCC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FYIRUXBRHOVWLN-GFYZXZBBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 619.73, ALogP 5.26, HBA 10, HBD 1, PSA 128.12, QED 0.21
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CCO)OCO3)c1Cl
InChIKey: VESFHNMVCVQILM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 485.93, ALogP 3.01, HBA 9, HBD 3, PSA 139.99, QED 0.46
Compound (SMILES): Cc1nc2c(CCc3ccccc3)cccn2c1N
InChIKey: VSQNZUKVKUDSBN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 251.33, ALogP 3.01, HBA 3, HBD 1, PSA 43.32, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1OC1CCCC1
InChIKey: KWIMJLNXOSUSHU-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.27, ALogP 5.58, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2Br)cc1OC1CCCC1
InChIKey: PLZLWHQWKGKDDM-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.28, ALogP 5.03, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): Cc1cccc2c(O)nc3cc(C(F)(F)F)c(NC(=O)CCl)cc3c12
InChIKey: DBTYRAXAZLBSRA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 368.74, ALogP 4.6, HBA 3, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): CC#CCN(C)Cc1cc2cc(O)ccc2n1C
InChIKey: VJSXYTMXFSBYDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 242.32, ALogP 2.34, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CC(C)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)CC1
InChIKey: AXFMOMFMMVHXGZ-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 498.72, ALogP 6.13, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): O=C(O)CCCCc1ccn2cncc2c1
InChIKey: SKMSGJQVORUNMZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 218.26, ALogP 2.13, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): O=C(O)CCCCc1ccc2cncn2c1
InChIKey: ICAZJGGPGBCINH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 218.26, ALogP 2.13, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): O=C(O)CCCCc1cccc2cncn12
InChIKey: OFBAVZPPALTAJQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 218.26, ALogP 2.13, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(OC)cc4)CC3)OC2=O)cc1
InChIKey: ZKEWZMRKTNFBNN-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.49, ALogP 3.01, HBA 6, HBD 1, PSA 71.47, QED 0.79
Compound (SMILES): O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(Cl)cc1
InChIKey: JOFFYZUACPHITB-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.89, ALogP 3.38, HBA 6, HBD 1, PSA 71.47, QED 0.8
Compound (SMILES): C=CCc1c(OCc2ccc3ccccc3n2)ccc2c1c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: PFGWMUXRIIXOOD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Compound was tested for its binding activity towards 5-lipoxygenase activating protein (FLAP)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 627.25, ALogP 9.74, HBA 5, HBD 1, PSA 64.35, QED 0.12
Compound (SMILES): CCCOC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIKey: NTZUGGMOGMTBFK-MZUZGICHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against protein phosphatase 1 was determined
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 228.24, ALogP 0.82, HBA 4, HBD 1, PSA 72.83, QED 0.72
Compound (SMILES): CCOC1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1
InChIKey: PWPOIJNVVZDGIH-VITGYUQNSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory activity against partially purified (chicken skeletal muscle) Protein phosphatase 2A
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 198.22, ALogP 0.7, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): CC(C)C(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)CC1
InChIKey: VVQLVPFUZGSGAS-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 526.73, ALogP 5.9, HBA 4, HBD 1, PSA 65.54, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCOCC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: KGORHDRKRVOPJF-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 457.62, ALogP 5.43, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): Cc1cc2nc(O)c3ccccc3c2cc1NC(=O)C[N+](C)(C)C.[Cl-]
InChIKey: UOGYRWWBEAWIEN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 324.4, ALogP 3.05, HBA 3, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): Nc1cc2nc(O)c3ccccc3c2cc1N
InChIKey: WGUJBVYCTQXPPK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 225.25, ALogP 2.26, HBA 4, HBD 3, PSA 85.16, QED 0.4
Compound (SMILES): C#CCN(C)Cc1cc2cc(O)ccc2n1C
InChIKey: HFMZYVHURLNZFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 228.29, ALogP 1.95, HBA 3, HBD 1, PSA 28.4, QED 0.81
Compound (SMILES): C#CCN(C)Cc1cc2cc(OC)ccc2n1C
InChIKey: VIQUFMLYRNORQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 242.32, ALogP 2.25, HBA 3, HBD 0, PSA 17.4, QED 0.77
Compound (SMILES): C#CCNCc1cc2cc(OC)ccc2n1C
InChIKey: PHOSPXFMBUITGW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 228.29, ALogP 1.91, HBA 3, HBD 1, PSA 26.19, QED 0.64
Compound (SMILES): CC(=O)O.Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)O)c2)c1Br
InChIKey: NWTQONVFHIWRSJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.33, ALogP 3.56, HBA 7, HBD 3, PSA 138.6, QED 0.48
Compound (SMILES): Clc1cnccc1N1CCNCC1
InChIKey: WZZPTVIAALKWBS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Nc1cc[n+](Cc2ccc(OC(CCc3ccccc3)c3ccccc3)cc2)cc1
InChIKey: LILGRJLPBXAQRR-UHFFFAOYSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.53, ALogP 5.36, HBA 2, HBD 1, PSA 39.13, QED 0.41
Compound (SMILES): c1ccc(C(Oc2ccc(CNc3ccncc3)cc2)c2ccccc2)cc1
InChIKey: NGTLTHLKZHQFMU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.46, ALogP 5.86, HBA 3, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2c(C)cccc2C)cc1OC1CCCC1
InChIKey: OUGXJJANWCSNJV-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.44, ALogP 4.89, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1OC1CCCC1
InChIKey: IEIYCAUGLWVZTR-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.27, ALogP 5.58, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): Cc1nc2c(/C=C\c3ccccc3)cccn2c1C
InChIKey: LOYDZPBTPYPEFJ-KHPPLWFESA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.33, ALogP 4.12, HBA 2, HBD 0, PSA 17.3, QED 0.67
Compound (SMILES): Cc1nc2c(/C=C/c3ccccc3)cccn2c1C
InChIKey: LOYDZPBTPYPEFJ-ZHACJKMWSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 248.33, ALogP 4.12, HBA 2, HBD 0, PSA 17.3, QED 0.67
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
InChIKey: PYKJFEPAUKAXNN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.33, ALogP 3.29, HBA 4, HBD 0, PSA 50.32, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SRCSBMBYPRHSJZ-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 423.56, ALogP 5.84, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(N)=O)c1Br
InChIKey: FSUWQETZHKACGA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 366.22, ALogP 1.71, HBA 6, HBD 2, PSA 115.29, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: NJYXPRQYHXQQOR-VWLOTQADSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.75, ALogP 5.9, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): Clc1ccc(N2CCNCC2)nc1
InChIKey: ZTLOZFLZBKZABP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): NC(=O)c1cccnc1N1CCNCC1
InChIKey: RYNARQDUUQTTFJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 206.25, ALogP -0.41, HBA 4, HBD 2, PSA 71.25, QED 0.69
Compound (SMILES): Nc1cc[n+](Cc2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1
InChIKey: PAVUZVNSWVEHPL-UHFFFAOYSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 367.47, ALogP 4.77, HBA 2, HBD 1, PSA 39.13, QED 0.5
Compound (SMILES): c1ccc(COc2ccc(CNc3ccncc3)cc2)cc1
InChIKey: CIJVXMIKTSECPI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 290.37, ALogP 4.27, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3cccc(-c4ccccc4)c3)c(OCc3cccc(-c4ccccc4)c3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIKey: DBPBFLRIFPQFBT-SISPBFPDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 772.32, ALogP 12.86, HBA 6, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccccc4)CC3)OC2=O)cc1
InChIKey: HHPBCPWCYWKONJ-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor of guinea pig brain by using [3H]SKF-10047 radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.46, ALogP 3, HBA 5, HBD 1, PSA 62.24, QED 0.86
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: SIMWTRCFFSTNMG-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as terfenadine hydroxylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.4, ALogP -0.07, HBA 6, HBD 2, PSA 102.42, QED 0.72
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)OC2=O)cc1
InChIKey: UWERSZSISRYZKK-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.9, ALogP 4.68, HBA 5, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): CC(C)c1ccc2c(CCCC(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: DBZOLKDGRLNHOY-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 510.03, ALogP 4.64, HBA 5, HBD 2, PSA 117.61, QED 0.43
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)(O)O
InChIKey: WKAFHMQHWQPVLN-OKZBNKHCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 443.48, ALogP 1.39, HBA 5, HBD 5, PSA 136.99, QED 0.31
Compound (SMILES): CC(C)C1=Cc2ccccc2C(=O)C1=O
InChIKey: KGCDZSGUSQQVKL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 200.24, ALogP 2.49, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)/C=C/I
InChIKey: KIUMLVBHJJIUCE-ZHACJKMWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Inhibition of [3H]R5020 binding to rabbit uterine progesterone receptor
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 426.34, ALogP 4.81, HBA 2, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)/C=C\I
InChIKey: KIUMLVBHJJIUCE-KHPPLWFESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Inhibition of [3H]R5020 binding to rabbit uterine progesterone receptor
Measurement: Ki = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 426.34, ALogP 4.81, HBA 2, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CCCCc1nc2ccc([C@]3(C)C[C@H]4CCCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NGHUUCYVFJXEDU-SFRLIIPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 575.72, ALogP 6.04, HBA 8, HBD 1, PSA 101.82, QED 0.24
Compound (SMILES): CCCCc1nc2ccc([C@@]3(C)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AAZOKMBAJGOCHB-INJOXJOKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 561.69, ALogP 5.65, HBA 8, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(Sc4ccccc4)cc3)c(OCc3ccc(Sc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIKey: FPZUAGVEKQTOFY-SISPBFPDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 836.46, ALogP 13.83, HBA 8, HBD 1, PSA 77.88, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(S(C)(=O)=O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BJSDYSQDZIOQOY-QQUXCFAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 622.78, ALogP 3.91, HBA 7, HBD 4, PSA 142.03, QED 0.25
Compound (SMILES): CSc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: YQGGCSWNCZJMOG-QQUXCFAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 590.79, ALogP 5.23, HBA 6, HBD 4, PSA 107.89, QED 0.23
Compound (SMILES): CCCCc1nc2ccc([C@@H]3C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZGCCRHFHELQNLI-GIGWZHCTSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 547.66, ALogP 5.48, HBA 8, HBD 1, PSA 101.82, QED 0.27
Compound (SMILES): CCCCc1nc2ccc(C3CC(C(=O)O)=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WHSOUMJBGANKTK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.59, ALogP 4.54, HBA 9, HBD 2, PSA 148.24, QED 0.27
Compound (SMILES): CCCCc1nc2ccc(C3CC(c4cc(C)cs4)=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GNQYKXVQRXYFJK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 601.74, ALogP 6.87, HBA 9, HBD 1, PSA 110.94, QED 0.19
Compound (SMILES): CCCCc1nc2ccc(C3CC(c4ccc(C)cc4)=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BLPQBVBBFOCDQQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 595.71, ALogP 6.81, HBA 8, HBD 1, PSA 110.94, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: GHBUZSGLSLUJLN-BANMPPSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 612.69, ALogP 5.53, HBA 5, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JBEBAOJLXPMRIO-HXPZKNJNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 600.8, ALogP 5.8, HBA 5, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NIVFOBJWDLTHTO-BANMPPSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 559.71, ALogP 4.09, HBA 6, HBD 5, PSA 133.91, QED 0.24
Compound (SMILES): CC(N)P(=O)(O)O
InChIKey: UIQSKEDQPSEGAU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 125.06, ALogP -0.53, HBA 2, HBD 3, PSA 83.55, QED 0.41
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(F)cc4)CC3)OC2=O)cc1
InChIKey: YIXJGGSXZKBCGM-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor of guinea pig brain by using [3H]SKF-10047 radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.45, ALogP 3.14, HBA 5, HBD 1, PSA 62.24, QED 0.84
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)O)cc3)cnc2n1
InChIKey: NWENTCSFEAOENB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its inhibitory concentration to inhibit the enzyme Dihydro Folate Reductase (DHFR) from murine L1210 leukemia cells.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 598.45, ALogP 2.78, HBA 10, HBD 6, PSA 211.13, QED 0.15
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Nc2ccc3c(c2)OCO3)C(=O)O)cc1
InChIKey: JVUJJVIMTYWCBT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its inhibitory concentration to inhibit the enzyme Dihydro Folate Reductase (DHFR) from murine L1210 leukemia cells.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 573.57, ALogP 1.55, HBA 12, HBD 5, PSA 220.8, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MURCDOXDAHPNRQ-OWIQAHIBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 672.87, ALogP 4.48, HBA 6, HBD 5, PSA 159.85, QED 0.14
Compound (SMILES): CCCCc1nc2ccc([C@]3(C)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AAZOKMBAJGOCHB-HPMVVLTCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 561.69, ALogP 5.65, HBA 8, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2c(C)nsc2C)cc1OC1CCCC1
InChIKey: FJGQURIEVYBGRN-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.45, ALogP 4.34, HBA 5, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(OC2CCCC2)c1
InChIKey: QHQJNEPBDAKTKO-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 317.34, ALogP 4.54, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cn1cccn1)C(=O)NC)P(=O)(O)O
InChIKey: GGSDZOCKHQAWCU-MELADBBJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.42, ALogP 0.03, HBA 6, HBD 5, PSA 145.58, QED 0.33
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)P(=O)(O)O
InChIKey: DXPLZORZGHHSCG-RWMBFGLXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.47, ALogP -0.81, HBA 5, HBD 7, PSA 192.16, QED 0.09
Compound (SMILES): CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC)P(=O)(O)O
InChIKey: KDEJBQFBTRARSA-IHRRRGAJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 394.45, ALogP 0.26, HBA 5, HBD 6, PSA 153.78, QED 0.19
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC)P(=O)(O)O
InChIKey: KDEJBQFBTRARSA-MELADBBJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.45, ALogP 0.26, HBA 5, HBD 6, PSA 153.78, QED 0.19
Compound (SMILES): CCOC(C)=O.Cc1noc(NS(=O)(=O)c2ccsc2C(O)Cc2ccc3c(c2)OCO3)c1Cl
InChIKey: XTCRNMALIXUWLY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 442.9, ALogP 3.5, HBA 8, HBD 2, PSA 110.89, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Br
InChIKey: YBFXNLMUNIECJZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.34, ALogP 3.76, HBA 8, HBD 1, PSA 107.73, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1C
InChIKey: VQFMOPYTWFMRLA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.47, ALogP 3.31, HBA 8, HBD 1, PSA 107.73, QED 0.61
Compound (SMILES): C=C(I)C1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
InChIKey: STLPLOKZXSOILW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Inhibition of [3H]R5020 binding to rabbit uterine progesterone receptor
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.34, ALogP 4.81, HBA 2, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC12CCC3C4CCC(=O)C=C4CCC3C1C[C@@H](I)C2O
InChIKey: NPYAZDAEDMDKIX-OXMGTDJHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Inhibition of [3H]R5020 binding to rabbit uterine progesterone receptor
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.3, ALogP 3.9, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CCCCc1nc2ccc([C@]3(C)C[C@H]4CCC(C)(C)N4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QTGXBTZPYCUAQA-IJAHGLKVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 589.74, ALogP 6.43, HBA 8, HBD 1, PSA 101.82, QED 0.22
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(S(=O)(=O)c4ccccc4)cc3)c(OCc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIKey: QLGULLQHVASTCT-SISPBFPDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 900.45, ALogP 11.19, HBA 10, HBD 1, PSA 146.16, QED 0.1
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(Oc4ccccc4)cc3)c(OCc3ccc(Oc4ccccc4)cc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIKey: JSPBIVFFCIEAOT-SISPBFPDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 804.32, ALogP 13.11, HBA 8, HBD 1, PSA 96.34, QED 0.1
Compound (SMILES): C[S+]([O-])c1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: SWJSIAZKWPALMA-JBJNICSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 606.79, ALogP 4.24, HBA 6, HBD 4, PSA 130.95, QED 0.24
Compound (SMILES): CCCCc1nc2ccc([C@]3(C(=O)N(C)C)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KXPDQRRVSQYZSI-IJAHGLKVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 618.74, ALogP 4.72, HBA 9, HBD 1, PSA 122.13, QED 0.25
Compound (SMILES): CCCCc1nc2ccc([C@]3(C(=O)O)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GXXPCSPJFNSFDW-IANOAQMISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 591.67, ALogP 4.71, HBA 9, HBD 2, PSA 139.12, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(COc3cc4sc(/C=C(/C(=O)O)c5ccncc5)c(Oc5ccc(Cl)cc5)c4cc3OCc3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIKey: DCKVXYFGKBFBQG-PNHGISFSSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 832.37, ALogP 12.88, HBA 8, HBD 1, PSA 96.34, QED 0.1
Compound (SMILES): COC(=O)/C(=C/c1sc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1Oc1ccc(Cl)cc1)c1ccncc1
InChIKey: DUMCQUDXDCIJIH-MWAVMZGNSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 634.15, ALogP 9.61, HBA 7, HBD 0, PSA 66.88, QED 0.1
Compound (SMILES): CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1
InChIKey: RYRKPESQGOEIQY-SGAFJUGLSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 393.51, ALogP 1.37, HBA 4, HBD 2, PSA 68.96, QED 0.62
Compound (SMILES): Cc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: CYHCGEKJFIIQML-RWUKFNQSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 558.72, ALogP 4.82, HBA 5, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)N[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)C(=O)O)cc3)cnc2n1
InChIKey: IXWQBJKCIWPCJL-GXBINLNZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its inhibitory concentration to inhibit the enzyme Dihydro Folate Reductase (DHFR) from murine L1210 leukemia cells.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 573.66, ALogP 2.24, HBA 10, HBD 6, PSA 211.13, QED 0.21
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4ccccc4)C(=O)O)cc3)cnc2n1
InChIKey: XOSBKXWUQHSWSX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its inhibitory concentration to inhibit the enzyme Dihydro Folate Reductase (DHFR) from murine L1210 leukemia cells.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.53, ALogP 1.8, HBA 10, HBD 6, PSA 211.13, QED 0.18
Compound (SMILES): COc1cc(N)ccc1-c1cnco1
InChIKey: KYCMMXMEXWSPCV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 190.2, ALogP 1.93, HBA 4, HBD 1, PSA 61.28, QED 0.73
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: GGFQQRXTLIJXNY-WAYWQWQTSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration required to inhibit polymerization of tubulin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): CC(=O)OCCOc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: YMQODRGSNYOWMG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 543.96, ALogP 3.42, HBA 11, HBD 2, PSA 155.29, QED 0.3
Compound (SMILES): CC(C)c1ccc2c(CCCC(=O)NS(=O)(=O)c3ccccc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: WCGQIZIRHGOVDJ-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 475.59, ALogP 3.99, HBA 5, HBD 2, PSA 117.61, QED 0.48
Compound (SMILES): CC(C)c1ccc2c(CCCC(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
InChIKey: LHJNLNVLXXXTRR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 473.98, ALogP 5.09, HBA 4, HBD 2, PSA 100.54, QED 0.47
Compound (SMILES): CC(C)c1ccc2c(CCCC(=O)NS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIKey: OMSNLRUOTIMQAS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.53, ALogP 4.44, HBA 4, HBD 2, PSA 100.54, QED 0.54
Compound (SMILES): Cc1cccc2c(O)nc3cc(C(F)(F)F)c(N)cc3c12
InChIKey: YLLSINQKXQIDCU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human poly (ADP-ribose) polymerase-1 (PARP1)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 292.26, ALogP 4, HBA 3, HBD 2, PSA 59.14, QED 0.49
Compound (SMILES): CCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: GGUAKDAGLDNBAS-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 256.37, ALogP 1.31, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
InChIKey: GDXKWQUHCWPVIF-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 284.42, ALogP 2.09, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: UWFKZJIWHDTXTG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Compound was tested for its binding activity towards 5-lipoxygenase activating protein (FLAP)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.18, ALogP 8.67, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): CCCCc1nc2ccc(C3CC(c4cc(C)co4)=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FVGFVEFWKKIOHF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 585.67, ALogP 6.4, HBA 9, HBD 1, PSA 124.08, QED 0.21
Compound (SMILES): O=C(O)CCn1ccc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: RXGCNOISHNAGEJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 378.84, ALogP 3.57, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=C(O)CCn1cc(Cc2cccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: RERZIXLSTDSGDC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 453.5, ALogP 4.04, HBA 5, HBD 2, PSA 101.29, QED 0.42
Compound (SMILES): O=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: MUXVVHHGPZKOAK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 470.5, ALogP 4.79, HBA 4, HBD 2, PSA 88.4, QED 0.39
Compound (SMILES): CC(=O)OCCc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: AOMQIATVHQSAEZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 527.96, ALogP 3.59, HBA 10, HBD 2, PSA 146.06, QED 0.42
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)P(=O)(O)O
InChIKey: UTCZEIUWFUVIQV-YESZJQIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.46, ALogP 1.38, HBA 4, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): CC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)P(=O)(O)O
InChIKey: UTCZEIUWFUVIQV-IXDOHACOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.46, ALogP 1.38, HBA 4, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@@H](C)P(=O)(O)O
InChIKey: MMBCXXJTXPVZHP-COXVUDFISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.45, ALogP 1, HBA 5, HBD 5, PSA 136.99, QED 0.33
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC)P(=O)(O)O
InChIKey: OFZSYHYIPZHCGN-GBESFXJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.49, ALogP 1.86, HBA 4, HBD 6, PSA 143.55, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc(O)c1cc([N+](=O)[O-])ccc12
InChIKey: NFQCBMOTZZLRCE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 285.21, ALogP 2.91, HBA 6, HBD 1, PSA 119.4, QED 0.44
Compound (SMILES): Oc1nc2cc(Cl)ccc2c2ccc(Cl)cc12
InChIKey: ULVYYNCKNGTVHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 264.11, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): C[N+](C)(C)CC(=O)Nc1ccc2nc(O)c3ccccc3c2c1.[Cl-]
InChIKey: MMUPQNBKQRHLKN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human poly (ADP-ribose) polymerase-1 (PARP1)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.38, ALogP 2.74, HBA 3, HBD 2, PSA 62.22, QED 0.58
Compound (SMILES): CCCCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC
InChIKey: AEVXMUCLERMJMB-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.25, ALogP 4.83, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): O=C([O-])c1ccc2c(c1)nc(O)c1cc(F)ccc12.[Na+]
InChIKey: OPEDSKYRMVCCQD-UHFFFAOYSA-M
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 257.22, ALogP 2.93, HBA 3, HBD 2, PSA 70.42, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(Cc2ccc(F)cc2)cn3CCC(=O)O)cc1
InChIKey: HOLZDDPAUNSDQY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 466.53, ALogP 4.96, HBA 4, HBD 2, PSA 88.4, QED 0.38