lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)nc(COCc2cccc(CNCCc3cccc(F)c3)n2)c1
InChIKey: POLQSSNOIIBSPT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 5623 nM (pChEMBL 5.25)
Descriptors: MW 380.47, ALogP 3.56, HBA 5, HBD 2, PSA 73.06, QED 0.56
Compound (SMILES): Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
InChIKey: IGLNPZZNPBQOMM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 10366 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.44, ALogP 3.42, HBA 5, HBD 2, PSA 73.06, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: GNOITBWORAUPOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 468.15, ALogP 3.79, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1
InChIKey: BQSVPHSKZQDOGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIKey: VQYXZRNYNPACLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4515 nM (pChEMBL 5.340000152587891)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(F)c1
InChIKey: LOAOSOPCDWHXJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 458.08, ALogP 3.89, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(Cl)c1
InChIKey: OOXGTQNRDBHNEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 474.54, ALogP 4.4, HBA 4, HBD 1, PSA 97.54, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(Br)c1
InChIKey: CZIZMPDUHHDWQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 518.99, ALogP 4.51, HBA 4, HBD 1, PSA 97.54, QED 0.36
Compound (SMILES): c1ccc(OCCCn2cncn2)cc1
InChIKey: NJSXLCVQTJCYMB-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.25, ALogP 1.75, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): c1ccc(OCCCCn2ccnc2)cc1
InChIKey: ODRFKWKSNLBXIO-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 216.28, ALogP 2.74, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): c1ccc(OCCCCn2cncn2)cc1
InChIKey: DZJSILQZSRTMTD-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 217.27, ALogP 2.14, HBA 4, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCn2ccnc2)cc1
InChIKey: GYVYWAUONFWZDV-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 247.25, ALogP 2.26, HBA 5, HBD 0, PSA 70.19, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCCn2ccnc2)cc1
InChIKey: NXQXHDJWSKGKRW-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 261.28, ALogP 2.65, HBA 5, HBD 0, PSA 70.19, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCCn2cncn2)cc1
InChIKey: ODQWRJUFLZLQBW-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 262.27, ALogP 2.05, HBA 6, HBD 0, PSA 83.08, QED 0.43
Compound (SMILES): Brc1cccc(OCCCn2ccnc2)c1
InChIKey: PENBTUQIKAZPEZ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 281.15, ALogP 3.11, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): Brc1cccc(OCCCn2cncn2)c1
InChIKey: CRVBTEVUJYOWCG-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 282.14, ALogP 2.51, HBA 4, HBD 0, PSA 39.94, QED 0.79
Compound (SMILES): Ic1ccc(OCCCn2ccnc2)cc1
InChIKey: SGFWNZQTFUHIRU-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.15, ALogP 2.96, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Ic1ccc(OCCCn2cncn2)cc1
InChIKey: SCCIDSYLKBREGC-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 329.14, ALogP 2.35, HBA 4, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): Ic1ccc(OCCCCn2ccnc2)cc1
InChIKey: OLXWUOZHYJJJSP-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.18, ALogP 3.35, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Ic1ccc(OCCCCn2cncn2)cc1
InChIKey: FUNIZJWEXJCTON-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 343.17, ALogP 2.74, HBA 4, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): CCCCCCCCC(=O)Nc1nnc(-c2ccc(O)c(OC)c2)s1
InChIKey: VMUGFJHHAQTKCY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of temperature-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 363.48, ALogP 4.61, HBA 6, HBD 2, PSA 84.34, QED 0.6
Compound (SMILES): CCCCCCC(=O)Nc1nnc(-c2ccc(O)c(OC)c2)s1
InChIKey: IITOGCQJPPIAMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of temperature-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 335.43, ALogP 3.83, HBA 6, HBD 2, PSA 84.34, QED 0.72
Compound (SMILES): CCCCCCCCC(=O)Nc1nnc(-c2cc(I)c(O)c(OC)c2)s1
InChIKey: OSDVZVIOEZHZRA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of temperature-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 489.38, ALogP 5.21, HBA 6, HBD 2, PSA 84.34, QED 0.35
Compound (SMILES): CCCCCCCC(=O)Nc1nnc(-c2cc(I)c(O)c(OC)c2)s1
InChIKey: AOYSLMGJSODPFL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of temperature-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.35, ALogP 4.82, HBA 6, HBD 2, PSA 84.34, QED 0.4
Compound (SMILES): CCCCCC(=O)Nc1nnc(-c2cc(I)c(O)c(OC)c2)s1
InChIKey: VTEBRQCNVDRVGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of temperature-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 447.3, ALogP 4.04, HBA 6, HBD 2, PSA 84.34, QED 0.49
Compound (SMILES): CCn1cc(-c2cccc3nc(Nc4ccnc(CO)c4)nn23)cn1
InChIKey: IHOZCQOCOSYTJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.37, ALogP 2.24, HBA 8, HBD 2, PSA 93.16, QED 0.58
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cnn(CC(C)C)c4)n3n2)ccn1
InChIKey: FBTAYMNEFQLEDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.43, ALogP 3.7, HBA 7, HBD 1, PSA 72.93, QED 0.6
Compound (SMILES): COc1ccc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cc1
InChIKey: YZUKESPJWCKIQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 360.37, ALogP 3.85, HBA 6, HBD 2, PSA 88.75, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: HVEMOANMBXRPOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.51, ALogP 3.25, HBA 7, HBD 1, PSA 96.67, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc23)cc1
InChIKey: JWGTVLHHDDDEOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.55, ALogP 3.02, HBA 8, HBD 1, PSA 105.9, QED 0.47
Compound (SMILES): COc1ccc(-c2cccn3nc(Nc4cnn([C@H](C)CO)c4)nc23)cc1
InChIKey: SOAZJXRYDAOFEW-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 364.41, ALogP 2.9, HBA 8, HBD 2, PSA 89.5, QED 0.55
Compound (SMILES): COc1ccc(-c2cccn3nc(Nc4cnn(C5CCOCC5)c4)nc23)cc1
InChIKey: MNHPVHGSTQRKND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 390.45, ALogP 3.7, HBA 8, HBD 1, PSA 78.5, QED 0.56
Compound (SMILES): CC(C)Cn1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cn1
InChIKey: GZVKFWNSJXUBGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 376.42, ALogP 3.69, HBA 7, HBD 2, PSA 97.34, QED 0.53
Compound (SMILES): CC(C)c1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)ccn1
InChIKey: YQFDZCQBFKFMCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 373.42, ALogP 4.36, HBA 6, HBD 2, PSA 92.41, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Nc2nc3c(-c4cnn(C5CCCC5)c4)cccn3n2)cc1
InChIKey: ORKMOELSWADEED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 388.43, ALogP 4.15, HBA 7, HBD 2, PSA 97.34, QED 0.53
Compound (SMILES): O=C(O)c1ccc(Nc2nc3c(-c4cnn(C5CCCCC5)c4)cccn3n2)cc1
InChIKey: ILLVVCCWYJBGMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 402.46, ALogP 4.54, HBA 7, HBD 2, PSA 97.34, QED 0.51
Compound (SMILES): CC(C)n1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cn1
InChIKey: AYPDRLYCPNYUMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 362.39, ALogP 3.62, HBA 7, HBD 2, PSA 97.34, QED 0.56
Compound (SMILES): COc1ccc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)nn23)cc1
InChIKey: DPVQBIWIVWTDRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1
InChIKey: XEFMGFQXNLZBQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): COc1cccc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)nn23)c1
InChIKey: WBJPWZBTANRGTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2)CC1
InChIKey: HMUQEJJWSZHJAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)ccn1
InChIKey: MGIIOCCBGLHASR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 343.43, ALogP 4.97, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): CC(C)c1cccc(-c2cccc3nc(Nc4ccnc(CO)c4)nn23)c1
InChIKey: LFBSGSKFVJYZDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 359.43, ALogP 4.15, HBA 6, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): Cc1ccnc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)c1
InChIKey: SLWFFRYPUBAAEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 343.43, ALogP 4.97, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): Cc1cccc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)c1
InChIKey: GQCZJJYSVZVQLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 342.45, ALogP 5.57, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): COc1ccc(-c2cccc3nc(Nc4ccnc(C)c4)nn23)cc1
InChIKey: GCLMTOAQWBBGCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.38, ALogP 3.85, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cccc(S(C)(=O)=O)c4)n3n2)ccn1
InChIKey: XZWSKIZJBIWMFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 379.45, ALogP 3.25, HBA 7, HBD 1, PSA 89.25, QED 0.59
Compound (SMILES): O=C(Nc1nc2cccc(-c3cccc(Cl)c3)n2n1)C1CC1
InChIKey: PHBDHHUATHARRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.76, ALogP 3.4, HBA 4, HBD 1, PSA 59.29, QED 0.81
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(Cl)cc3)n2n1)C1CC1
InChIKey: IHJHUNABMLXRJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 312.76, ALogP 3.4, HBA 4, HBD 1, PSA 59.29, QED 0.81
Compound (SMILES): CCN1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2ccc(Br)cc2)C1
InChIKey: QWRKYIXRYLASQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain homogenate after 90 mins
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.34, ALogP 4.4, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): CCN1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2c(C)cccc2C)C1
InChIKey: WMXSXVZGYVICMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain homogenate after 90 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.5, ALogP 4.26, HBA 4, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): CCN1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2ccc(C)cc2C)C1
InChIKey: WGBPGWIIGPMVJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain homogenate after 90 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.5, ALogP 4.26, HBA 4, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WQWNUPFPUXHKAQ-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as reduction of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.93, ALogP 2.71, HBA 7, HBD 4, PSA 103.04, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(CN[C@H](CO)CCP(=O)(O)O)c[nH]c12
InChIKey: YYXVNWBGVIIBOW-QMMMGPOBSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Competitive inhibition of human HGPRT by Morrison method
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.25, ALogP -0.73, HBA 5, HBD 6, PSA 151.33, QED 0.37
Compound (SMILES): CC(C)[C@H](CO)NC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: BFCNMVMRHRTROA-WFXMLNOXSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 481.6, ALogP 2.9, HBA 7, HBD 3, PSA 130.67, QED 0.55
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CCCC4)CC3)cc1)CCO2
InChIKey: VGEOYWKVBHUKKJ-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 449.56, ALogP 3.38, HBA 6, HBD 1, PSA 101.65, QED 0.77
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CC[C@@H](O)C4)CC3)cc1)CCO2
InChIKey: AXWIAYYTDLBEFK-MBOZVWFJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 465.55, ALogP 2.36, HBA 7, HBD 2, PSA 121.88, QED 0.71
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CCOCC4)CC3)cc1)CCO2
InChIKey: CKKOEJVXTJCWGV-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.55, ALogP 2.62, HBA 7, HBD 1, PSA 110.88, QED 0.74
Compound (SMILES): CN1CCN(C(=O)C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)CC1=O
InChIKey: LZAIGCZEEXVVAC-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.58, ALogP 2.06, HBA 7, HBD 1, PSA 121.96, QED 0.69
Compound (SMILES): COC1CCN(C(=O)C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)CC1
InChIKey: RGCDPRBKAGDUSI-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.61, ALogP 3.4, HBA 7, HBD 1, PSA 110.88, QED 0.68
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CC(O)C4)CC3)cc1)CCO2
InChIKey: VEDITWUKRVWHQW-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.53, ALogP 1.97, HBA 7, HBD 2, PSA 121.88, QED 0.73
Compound (SMILES): CC(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: VKEBPNZDNOUWJR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 381.44, ALogP 1.82, HBA 6, HBD 1, PSA 101.65, QED 0.85
Compound (SMILES): CC(C)C(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: MEGXYERKKPHYEW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.49, ALogP 2.46, HBA 6, HBD 1, PSA 101.65, QED 0.84
Compound (SMILES): CCOCC(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: BFJNEFPBTDZETK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 425.49, ALogP 1.84, HBA 7, HBD 1, PSA 110.88, QED 0.78
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)C4CCCCC4)CC3)cc1)CCO2
InChIKey: LREJWLKNQFZYRX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.56, ALogP 3.38, HBA 6, HBD 1, PSA 101.65, QED 0.77
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)C4CCOCC4)CC3)cc1)CCO2
InChIKey: ZPEZPLWJGJFDSY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 451.53, ALogP 2.23, HBA 7, HBD 1, PSA 110.88, QED 0.76
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)[C@H]4CC[C@@H](O)CC4)CC3)cc1)CCO2
InChIKey: QIAZOUYGUWMASC-PUZFROQSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 465.55, ALogP 2.36, HBA 7, HBD 2, PSA 121.88, QED 0.71
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)c4cnon4)CC3)cc1)CCO2
InChIKey: VQXTZAVCMXRPAS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.44, ALogP 1.5, HBA 9, HBD 1, PSA 140.57, QED 0.65
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)c4ccccc4)CC3)cc1)CCO2
InChIKey: XNUZBLXOKFVYHB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 443.51, ALogP 3.12, HBA 6, HBD 1, PSA 101.65, QED 0.67
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)c4ccno4)CC3)cc1)CCO2
InChIKey: RQNSUYAQTODQFQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.46, ALogP 2.11, HBA 8, HBD 1, PSA 127.68, QED 0.66
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)c4ccon4)CC3)cc1)CCO2
InChIKey: OENHWYBGPDYEHF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 434.46, ALogP 2.11, HBA 8, HBD 1, PSA 127.68, QED 0.66
Compound (SMILES): N#CC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: SWUYRFGFZDOBPZ-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.45, ALogP 3.29, HBA 6, HBD 1, PSA 105.13, QED 0.88
Compound (SMILES): CC(C)(O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: FNQZTVFWIXAXPH-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.52, ALogP 3.53, HBA 6, HBD 2, PSA 101.57, QED 0.8
Compound (SMILES): CC(C)(N)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: ACTLFDRXTDCETR-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.53, ALogP 3.5, HBA 6, HBD 2, PSA 107.36, QED 0.8
Compound (SMILES): Cc1noc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1
InChIKey: YHEFHAAZUQQTLM-WKILWMFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 3.31, HBA 8, HBD 1, PSA 120.26, QED 0.66
Compound (SMILES): Cc1nnc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)[nH]1
InChIKey: LZSCWXMRIVANDY-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.52, ALogP 3.04, HBA 7, HBD 2, PSA 122.91, QED 0.65
Compound (SMILES): Cc1noc(CC[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1
InChIKey: AITZPAZXUJQGAT-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.53, ALogP 3.7, HBA 8, HBD 1, PSA 120.26, QED 0.63
Compound (SMILES): Nc1ncnc2c1CN(c1ccc([C@H]3CC[C@H](CCO)CC3)cc1)CCO2
InChIKey: LECMHICNSGWRQV-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 368.48, ALogP 3.11, HBA 6, HBD 2, PSA 84.5, QED 0.86
Compound (SMILES): Cc1nc(N)c2c(n1)OCCN(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)C2=O
InChIKey: BBCWEDCIZDFPDF-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 2, PSA 118.64, QED 0.79
Compound (SMILES): Nc1ccnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChIKey: CJEWHTUUJIZSOG-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 395.46, ALogP 3.45, HBA 5, HBD 2, PSA 105.75, QED 0.82
Compound (SMILES): CC1(C)CN(c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)C(=O)c2c(N)ncnc2O1
InChIKey: BBTARKXAWLHLPD-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 424.5, ALogP 3.63, HBA 6, HBD 2, PSA 118.64, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)C(=O)c2c(N)ncnc2O1
InChIKey: GYURLMXPLLUHTJ-RBSFLKMASA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.47, ALogP 3.24, HBA 6, HBD 2, PSA 118.64, QED 0.79
Compound (SMILES): Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIKey: HQQSUDOXVLBEHH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 270.29, ALogP 1.41, HBA 5, HBD 1, PSA 81.34, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIKey: UINHCPIDBUYSEM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 312.37, ALogP 2.4, HBA 5, HBD 1, PSA 81.34, QED 0.87
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CCC(=O)O)CC3)cc1)CCO2
InChIKey: SWPYNAWLPQZCEC-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.47, ALogP 3.24, HBA 6, HBD 2, PSA 118.64, QED 0.78
Compound (SMILES): CN(CC(=O)O)C(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: VUFZJFNCHFIXSW-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.53, ALogP 2.3, HBA 7, HBD 2, PSA 138.95, QED 0.66
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](Cc4nn[nH]n4)CC3)cc1)CCO2
InChIKey: IBRWLUSJPIEFEC-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.48, ALogP 2.13, HBA 8, HBD 2, PSA 135.8, QED 0.66
Compound (SMILES): NC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: NCMANXCQHVNYDA-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 395.46, ALogP 2.25, HBA 6, HBD 2, PSA 124.43, QED 0.82
Compound (SMILES): O=c1[nH]cnc2c(CNCCCP(=O)(O)O)c[nH]c12
InChIKey: BYPYXSLOGVUHEY-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Competitive inhibition of human HGPRT by Morrison method
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 286.23, ALogP -0.09, HBA 4, HBD 5, PSA 131.1, QED 0.37
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)NC4CCCC4)CC3)cc1)CCO2
InChIKey: LRYCTAVSXCGHRE-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.58, ALogP 3.82, HBA 6, HBD 2, PSA 110.44, QED 0.7
Compound (SMILES): CCN[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: OONNSAGNBXOPBZ-TTYHFUOFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 489.6, ALogP 3.64, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)c3)C[C@@H]21
InChIKey: DUPDBRZPJSULCQ-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.49, ALogP 3.67, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: JYBFTQONFCVPEW-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat N-type Cav2.2 channel expressed in HEK293 cells under hyperpolarized condition by whole cell patch-clamp manual electrophysiology assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 397.49, ALogP 3.67, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(OC(F)(F)F)cc3)C[C@@H]21
InChIKey: ZUJQPZQLZLZMCC-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 413.48, ALogP 3.55, HBA 4, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIKey: FJAOHSBTUVUJTC-SKBVVQJISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 490.65, ALogP 6.81, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIKey: JLWPCAPHVWDEPI-NBYUQASBSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.51, ALogP 3.67, HBA 3, HBD 2, PSA 44.37, QED 0.72
Compound (SMILES): CC(C)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIKey: QREVORLPMDBERU-NBYUQASBSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 475.58, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21
InChIKey: OAYFBRJWQSKSQE-HNONPPJISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 447.52, ALogP 2.59, HBA 4, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21
InChIKey: IHHWRTZSIPTIAB-PIKADFDJSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.55, ALogP 2.85, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21
InChIKey: MMDCSDUKHMRAQD-PIKADFDJSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 461.55, ALogP 2.85, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)N(C)C
InChIKey: ANAIAONRHKYHOR-OBZTUIKSSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 475.58, ALogP 3.2, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: MMDCSDUKHMRAQD-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.55, ALogP 2.85, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: GBVHHXVDFFODQX-QCSYZSNVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 447.52, ALogP 2.61, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): CCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: BFAXFMGLVFROAN-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.55, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: QXQRFIJGKARYPR-ISWURRPUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.52, ALogP 2.59, HBA 4, HBD 2, PSA 92.5, QED 0.74
Compound (SMILES): CC(C)(C)C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: VACJIGVPQNOKFI-QCSYZSNVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 461.55, ALogP 2.98, HBA 4, HBD 2, PSA 92.5, QED 0.71
Compound (SMILES): CN[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: BDLRFXCGYNTMSB-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.58, ALogP 3.24, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: FWGRGOSIHOXGMN-MNAPGUCWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 495.57, ALogP 3.05, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CC(C)N[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: VFERXZCIWTVZIB-SEVLPDGMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat N-type Cav2.2 channel expressed in HEK293 cells under hyperpolarized condition by whole cell patch-clamp manual electrophysiology assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 503.63, ALogP 4.02, HBA 4, HBD 2, PSA 78.51, QED 0.59