lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: GABMMPHCQPOJMF-AULYBMBSSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 295.39, ALogP 3.58, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1nc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c2nn3ccccc3c2n1
InChIKey: KWDFKJNACDSBID-FAAHXZRKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 335.46, ALogP 4.07, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1nc(N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c2nn3ccccc3c2n1
InChIKey: HJRPRSIRPWNTJX-IAMHBRQHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 335.46, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): Nc1nc(NC2C3CC4CC(C3)CC2C4)c2nn3ccccc3c2n1
InChIKey: KZEVPEMMELMYGN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 334.43, ALogP 3.1, HBA 6, HBD 2, PSA 81.13, QED 0.75
Compound (SMILES): C[C@H]1CC[C@H](Nc2nc(N)nc3c2nn2ccccc32)CC1
InChIKey: SGKYWFHQEXJZGF-XYPYZODXSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 296.38, ALogP 2.85, HBA 6, HBD 2, PSA 81.13, QED 0.76
Compound (SMILES): CNc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: XTOBGZGWDMPURT-HAQNSBGRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.41, ALogP 3.31, HBA 6, HBD 2, PSA 67.14, QED 0.78
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: VYSYKARGHFFYJV-JOCQHMNTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 324.43, ALogP 3.33, HBA 6, HBD 1, PSA 58.35, QED 0.8
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: IXOUCIMHUUDULN-HDJSIYSDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.46, ALogP 4.09, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): COCCNc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: WQRKXLRFBOSZDA-HDJSIYSDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.46, ALogP 3.33, HBA 7, HBD 2, PSA 76.37, QED 0.66
Compound (SMILES): OCCSc1nc2c(c(NC3Cc4ccccc4C3)n1)CCCC2
InChIKey: VZJHTQZXSTXJNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation activity at recombinant human mGluR5a expressed in CHO cells assessed as inhibition of L-glutamate-induced intracellular Ca2+ mobilization
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 341.48, ALogP 3.02, HBA 5, HBD 2, PSA 58.04, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)cc1
InChIKey: BBOVOXQEMVYCHF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 352.25, ALogP 5.26, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Clc1ccc(Nc2nnc(-c3ccccc3Cl)s2)cc1Cl
InChIKey: GIJMTUACOHLGFT-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 356.67, ALogP 5.91, HBA 4, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NIPARCYTBXBSLE-WVRXEKPCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in HEK293 cells co-expressing CRE-Luc gene assessed as inhibition of forskolin stimulated luciferase activity after 4.5 hrs by luminescence assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1790.16
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WVXNDHVRQPRDRL-RQJUBWCJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in HEK293 cells co-expressing CRE-Luc gene assessed as inhibition of forskolin stimulated luciferase activity after 4.5 hrs by luminescence assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1846.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LJIWUPHPKKONTE-ZCWJDUOTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in HEK293 cells co-expressing CRE-Luc gene assessed as inhibition of forskolin stimulated luciferase activity after 4.5 hrs by luminescence assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1676.01
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cccc([N+](=O)[O-])c4)nn3)ccc2O)c1
InChIKey: RQIXHIBVDPXAFP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.42, ALogP 3.59, HBA 9, HBD 2, PSA 149.48, QED 0.25
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5nccnc5c4)nn3)ccc2O)c1
InChIKey: WREGKVBLEGKFQF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.46, ALogP 3.62, HBA 9, HBD 2, PSA 132.12, QED 0.38
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5c(c4)OCO5)nn3)ccc2O)c1
InChIKey: SJMKZONPNAFMPF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.43, ALogP 3.41, HBA 9, HBD 2, PSA 124.8, QED 0.44
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccc4)nn3)ccc2O)c1
InChIKey: BSAGYAQHAOUDAA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 443.46, ALogP 3.62, HBA 8, HBD 3, PSA 118.37, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)on4)nn3)ccc2O)c1
InChIKey: RVJYTRQUACDTGA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 448.44, ALogP 2.92, HBA 10, HBD 3, PSA 144.4, QED 0.36
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncccn4)nn3)ccc2O)c1
InChIKey: UXVZVFCQBXXPFK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 445.44, ALogP 2.41, HBA 10, HBD 3, PSA 144.15, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncccn4)nn3)ccc2O)c1
InChIKey: LMYCISNEDHGBNG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 459.47, ALogP 2.46, HBA 10, HBD 3, PSA 144.15, QED 0.34
Compound (SMILES): Cc1cc2nc(N)[nH]c2cc1C
InChIKey: YPFQISHSXCFZMU-UHFFFAOYSA-N
Target: Gastrotropin (SINGLE PROTEIN), Homo sapiens
UniProt: P51161
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expressed in Escherichia coli NEB cells by 1 site binding model based surface plasmon resonance method
Measurement: Kd = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 161.21, ALogP 1.76, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl
InChIKey: ZCOCHUAGSBNGCP-CLTKARDFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila CphA using fluorogenic cephalosporin as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.56, ALogP 4, HBA 2, HBD 2, PSA 37.3, QED 0.49
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4nc5ccccc5o4)nn3)ccc2O)c1
InChIKey: UMDDFJFWGDLOPJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 484.47, ALogP 3.77, HBA 10, HBD 3, PSA 144.4, QED 0.29
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncnc5ccsc45)nn3)ccc2O)c1
InChIKey: NLSGVTSSTDOANM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.53, ALogP 3.63, HBA 11, HBD 3, PSA 144.15, QED 0.28
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncnc5ccsc45)nn3)ccc2O)c1
InChIKey: KTBMJHSSOVCUPE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 515.56, ALogP 3.67, HBA 11, HBD 3, PSA 144.15, QED 0.26
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)[nH]n4)nn3)ccc2O)c1
InChIKey: VIGCHZBAMJIXFT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 447.46, ALogP 2.66, HBA 9, HBD 4, PSA 147.05, QED 0.32
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccn4)nn3)ccc2O)c1
InChIKey: HMYNNUAMSUYMGE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 444.45, ALogP 3.02, HBA 9, HBD 3, PSA 131.26, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)ccn4)nn3)ccc2O)c1
InChIKey: XLWVSVQKSFJWJN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 458.48, ALogP 3.33, HBA 9, HBD 3, PSA 131.26, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cn1
InChIKey: UNWSKLFPUCHULH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 500.99, ALogP 4.6, HBA 7, HBD 2, PSA 92.27, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1
InChIKey: YBEWQKBLGNNERG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 532.99, ALogP 3.28, HBA 8, HBD 2, PSA 126.41, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CSCC3)CC1
InChIKey: JEAKFJZBGDRMIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.02, ALogP 4.13, HBA 7, HBD 1, PSA 73.83, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)CC1
InChIKey: MQJUOZJTMCPHPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 575.01, ALogP 2.81, HBA 8, HBD 1, PSA 107.97, QED 0.6
Compound (SMILES): Cc1cnc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2)nc1
InChIKey: VEYGHBGGCALTMA-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 345.4, ALogP 3.45, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): Cc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(C)C(=O)NO)cc2)nc1
InChIKey: IFWFKBLRTALKJO-WOIUINJBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.43, ALogP 3.84, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): Cc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(Cl)C(=O)NO)cc2)nc1
InChIKey: ZOHXVMRBDNGIDM-OPYAIIAOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.85, ALogP 3.82, HBA 4, HBD 2, PSA 75.11, QED 0.41
Compound (SMILES): Cc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(F)C(=O)NO)cc2)nc1
InChIKey: LERFWXLGVNOQCJ-OPYAIIAOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.39, ALogP 3.55, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: MREATSZIGJDNKB-HLIPFELVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Binding affinity to HDAC4 catalytic domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.36, ALogP 3.38, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1
InChIKey: OTONNVWJSPNSJJ-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.38, ALogP 3.75, HBA 5, HBD 2, PSA 84.34, QED 0.49
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1
InChIKey: RUTGGTYDBCHEPE-LZJOCLMNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Binding affinity to HDAC4 catalytic domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.37, ALogP 3.84, HBA 5, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(Cl)cn2)cc1
InChIKey: JLUNPOGVRYFTEO-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.82, ALogP 3.8, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(Cl)cn2)cc1
InChIKey: PXXBZPNRBLVAQD-HLIPFELVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.81, ALogP 3.89, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIKey: ABWQSANXEMWPFY-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.37, ALogP 4.17, HBA 4, HBD 2, PSA 75.11, QED 0.51
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIKey: DDTXYXHMSVMLET-HLIPFELVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.36, ALogP 4.26, HBA 4, HBD 2, PSA 75.11, QED 0.38
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: TUZLRTHLFZOEMM-LMMKCTJWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 338.34, ALogP 3.44, HBA 4, HBD 2, PSA 75.36, QED 0.56
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIKey: NGCFQZZMKMQQAL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells incubated for 30 mins
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 515.03, ALogP 7.44, HBA 5, HBD 0, PSA 36.28, QED 0.23
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4ccnc4)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: ZRQBEFYILDBORB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 558.68, ALogP 6.71, HBA 8, HBD 0, PSA 63.33, QED 0.13
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: PRMXPZIOPNPPCX-JDWGSQHISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in sf21 cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 394.47, ALogP 5.83, HBA 2, HBD 3, PSA 65.12, QED 0.23
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OLIHKSYTBDCPSM-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 3.14, HBA 6, HBD 2, PSA 88.88, QED 0.83
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cccc(C(F)(F)F)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: LHZBVOUJSPOWKG-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.44, ALogP 4.16, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)cc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OBBZBTLAMUCCRP-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.89, ALogP 3.79, HBA 6, HBD 2, PSA 88.88, QED 0.78
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)c(C(F)(F)F)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: KLYOOJACTZGHPZ-DANSYUPJSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.89, ALogP 4.81, HBA 6, HBD 2, PSA 88.88, QED 0.64
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)c(Cl)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: YIRCUUSFZMICAC-DANSYUPJSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.34, ALogP 4.44, HBA 6, HBD 2, PSA 88.88, QED 0.71
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: GZTLLBIEEIZFFD-BSPHMWTBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.92, ALogP 4.1, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): CCc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: MDXHIPVDPASPHJ-PXHWLCEJSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.95, ALogP 4.35, HBA 6, HBD 2, PSA 88.88, QED 0.7
Compound (SMILES): CC(C)c1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: VLTLGVPTUCEWNT-VMGFOFSFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.97, ALogP 4.91, HBA 6, HBD 2, PSA 88.88, QED 0.65
Compound (SMILES): COc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: BVZWHZAYDDHJBI-NKMGPIEYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.92, ALogP 3.8, HBA 7, HBD 2, PSA 98.11, QED 0.71
Compound (SMILES): Cc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1C
InChIKey: ZFLALEAXUVDOQL-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.5, ALogP 3.75, HBA 6, HBD 2, PSA 88.88, QED 0.79
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1C(F)(F)F
InChIKey: SZHCBYKRSGHNIQ-BSPHMWTBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.47, ALogP 4.46, HBA 6, HBD 2, PSA 88.88, QED 0.69
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc(C)c1Cl
InChIKey: DLFJVOCVUALUNF-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 437.95, ALogP 4.41, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cc(Cl)c(Cl)cc4Cl)[C@H](O)C[C@@H]3O2)n1
InChIKey: QXLKYFRBDUBDRV-FDYWUGNBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 478.78, ALogP 5.1, HBA 6, HBD 2, PSA 88.88, QED 0.58
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)c(Cl)c4Cl)[C@H](O)C[C@@H]3O2)n1
InChIKey: RZDZRTLSQSXLBJ-TUPNWWJUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 478.78, ALogP 5.1, HBA 6, HBD 2, PSA 88.88, QED 0.58
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)co4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: AGDRDTDMBKFWKW-BSPHMWTBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.85, ALogP 3.63, HBA 6, HBD 2, PSA 102.02, QED 0.78
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4ccc(C(=O)O)o4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: XQSJIUXLYLOZTG-SODDHMGDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 4.24, HBA 5, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4csc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: BOUVPWYXHRMMHT-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.93, ALogP 4.7, HBA 5, HBD 2, PSA 75.99, QED 0.73
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4coc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: PGFAYOUFUJNOPE-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 4.24, HBA 5, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2O)ccc1Cl
InChIKey: GZTLLBIEEIZFFD-GPYXMWEOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.92, ALogP 4.1, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): CO[C@H]1C[C@@H]2O[C@@H](c3nc(C(=O)O)cs3)CC[C@@H]2[C@H]1COc1ccc(Cl)c(C)c1
InChIKey: HUQZFXSMBFRVFL-ACJWMLNOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.95, ALogP 4.75, HBA 6, HBD 1, PSA 77.88, QED 0.7
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2F)ccc1Cl
InChIKey: VXRQUUAMYQLEKO-OGSMBTDCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells after 24 hrs beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.91, ALogP 5.08, HBA 5, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): CCCN(CCC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: UGGBJUVBTGDGAH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-stimulated cAMP accumulation after 4 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.4, ALogP 6.57, HBA 5, HBD 1, PSA 42.32, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: TXLZWQCECKNYNS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 407.35, ALogP 5.79, HBA 5, HBD 1, PSA 42.32, QED 0.56
Compound (SMILES): O=C1Cc2cc(I)ccc2C(=O)N1
InChIKey: DOFDUURUEYYBLT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 287.06, ALogP 1.1, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1Cc2cccc(I)c2C(=O)N1
InChIKey: OBLJEEBGJGZLBD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 287.06, ALogP 1.1, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1Cc2ccc(C(=O)O)cc2C(=O)N1
InChIKey: ROWDWMZXFXQXCW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 205.17, ALogP 0.2, HBA 3, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=C1Cc2cc(C(F)(F)F)ccc2C(=O)N1
InChIKey: ZFQQOWNUFXYQAL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 229.16, ALogP 1.52, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): O=C1Cc2cc(-c3ccco3)ccc2C(=O)N1
InChIKey: ZNWPCXXFYCAJSS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.22, ALogP 1.76, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): O=C1Cc2ccc(-c3ccco3)cc2C(=O)N1
InChIKey: OBZQJZPXHZQQHT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 227.22, ALogP 1.76, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): O=C1Cc2cc(-c3cccnc3)ccc2C(=O)N1
InChIKey: XQOOBYGYMCTAER-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 238.25, ALogP 1.56, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C1Cc2cc(-c3cccc(O)c3)ccc2C(=O)N1
InChIKey: YZYNXGGZERJJCE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 253.26, ALogP 1.87, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=C1Cc2cc(-c3cccc([N+](=O)[O-])c3)ccc2C(=O)N1
InChIKey: JPMQLDKBMGYSRK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.26, ALogP 2.07, HBA 4, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O
InChIKey: DPBKLIVPNYGQQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.52, ALogP 3.08, HBA 5, HBD 3, PSA 119.57, QED 0.45
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(=O)CO
InChIKey: ZRRMTUAVTCNCOA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 437.52, ALogP 2.05, HBA 6, HBD 4, PSA 139.8, QED 0.35
Compound (SMILES): C/C=C(/C)C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: ZHOWKHLSVSSENE-JYOAFUTRSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.28, ALogP 3.16, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1
InChIKey: GMKHQRCPNMGCIX-ZWKOTPCHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 457.85, ALogP 1.39, HBA 8, HBD 2, PSA 125.6, QED 0.58
Compound (SMILES): CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIKey: YUHNXUAATAMVKD-PZJWPPBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.92, ALogP 2.35, HBA 9, HBD 1, PSA 131.67, QED 0.46
Compound (SMILES): Cc1nnc2ccc3c(cc(-c4cnc[nH]4)n3Cc3cccc(Cl)c3)n12
InChIKey: CAOFFYXVDJRZEG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 after 75 mins by Alphascreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 362.82, ALogP 4.08, HBA 5, HBD 1, PSA 63.8, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccsc1)(N1CCC[C@H](N)C1)C(=O)N2
InChIKey: REVXYXMYDPWVSB-LBOXEOMUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The assay was carried out in binding mixtures of the bromodomain protein, 0-10 μM compounds and tetra-acetylated histone peptide (SGRGAC.KGGAC.KGLGAC.KGGAAC.KRHGSGSK-biotin) in buffer containing 25 mM HEPES pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% CHAPS, and detection reagents. The detection reagents, including streptavidin-labeled Tb cryptate and XL665-labeled anti-6×His antibody, were added after binding equilibrium was achieved for protein, compound and peptide. Upon further incubation for 1 hr, the TR-FRET signals were recorded on a BMG PHERAstar FS instrument.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.53, ALogP 3.64, HBA 6, HBD 2, PSA 84.39, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]c(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: DKGDSOBOFUOPQW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay (BD2: amino acids E352-E168): Compound dilution series were prepared in DMSO via a 3-fold serial dilution from 2.5 mM to 42 nM. Compounds were then diluted 6:100 in assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) to yield 3× working solutions. Six microliters (μL) of the working solution was then transferred to white, low-volume assay plates (Costar #3673). A 1.5× assay mixture containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and the Alexa-647-conjugated probe molecule was also prepared. Twelve μL of this solution were added to the assay plate to reach a final volume of 18 μL. The final concentration of 1× assay buffer contains 2% DMSO, 50 μM-0.85 nM compound, 8 nM His-tagged bromodomain, 1 nM Europium-conjugated anti-His-tag antibody and 100 nM or 30 nM probe (for BDI or BDII, respectively). After a one-hour incubation at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 0.669 nM (pChEMBL 9.180000305175781)
Descriptors: MW 563.72, ALogP 4.83, HBA 8, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)CN(c1ccccn1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: KODRSHGSDLNFGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (E352 to M457 residues) (unknown origin) by Alexa-647 conjugated probe based TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.49, ALogP 3.12, HBA 6, HBD 1, PSA 88.06, QED 0.55
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
InChIKey: QNOJAPBYTXGBLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 432.45, ALogP 3.75, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIKey: XRQXPDFUZRIANE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.55, ALogP 3.8, HBA 7, HBD 0, PSA 83.19, QED 0.45
Compound (SMILES): CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1
InChIKey: XVECNLUKQDKOST-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Alphascreen assay. Binding to BRPF1B (domain start/stop: M626-G740) by alphascreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 495.69, ALogP 5.34, HBA 7, HBD 2, PSA 88.91, QED 0.43
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: CZNFQLDDPKKPMX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 203.2, ALogP 1.18, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: XGBOARWPNSLLHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 2.86, HBA 5, HBD 1, PSA 77.24, QED 0.8
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(OCC2CC2)cc1
InChIKey: MWJQMQXBUJYTHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 3.64, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): Cn1cnc(-c2cc(-c3nnn[nH]3)ccn2)c1
InChIKey: JYEUQFOUZAUNTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.23, ALogP 0.66, HBA 6, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1
InChIKey: SMXDPQZYSIFABV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 329.74, ALogP 3.2, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-n2ncc(CCO)c2OCc2ccc(F)cc2)c1
InChIKey: MAYCQAAYKTWJKJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 357.34, ALogP 2.22, HBA 6, HBD 2, PSA 97.47, QED 0.67
Compound (SMILES): O=C(O)c1ccncc1NCC12CC3CC(CC(C3)C1)C2
InChIKey: TUXVCHDESZTZON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 286.38, ALogP 3.41, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): O=C(O)c1ccncc1Nc1nn(C2CCCC2)c2ccc(F)cc12
InChIKey: LJHFNRZRNINLGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.36, ALogP 4.13, HBA 5, HBD 2, PSA 80.04, QED 0.75