lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCc1cc(=O)c(O)co1)c1ccc(O)cc1
InChIKey: JLYOMEVXVQXCCQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.22, ALogP 1.41, HBA 6, HBD 2, PSA 96.97, QED 0.81
Compound (SMILES): Cc1ccn(Cc2n[nH]c3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIKey: YMRUCOCNLHJFRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 391.82, ALogP 3.79, HBA 6, HBD 1, PSA 96.59, QED 0.57
Compound (SMILES): Cc1ccn(CCc2n[nH]c3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIKey: XUIZIBCKVKBTGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.85, ALogP 3.99, HBA 6, HBD 1, PSA 96.59, QED 0.54
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3n[nH]c4ncccc34)c2=O)c1
InChIKey: ZSDYTNJSFLYICM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 412.24, ALogP 4.14, HBA 6, HBD 1, PSA 96.59, QED 0.54
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)c(Cl)cn(Cc3n[nH]c4ncccc34)c2=O)c1
InChIKey: ABOZXYNAPFTBHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 446.68, ALogP 4.79, HBA 6, HBD 1, PSA 96.59, QED 0.49
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3n[nH]c4nc(N)ccc34)c2=O)c1
InChIKey: YCIPBZALVAZULV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 427.25, ALogP 3.72, HBA 7, HBD 2, PSA 122.61, QED 0.51
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(Cc3n[nH]c4ncccc34)ccc2Cl)c1
InChIKey: UMHXETHRMTWBPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 395.25, ALogP 5.52, HBA 4, HBD 1, PSA 74.59, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(CN)C4)c23)c1
InChIKey: GQCAEIXYYAWGMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 334.38, ALogP 1.66, HBA 6, HBD 2, PSA 103.85, QED 0.75
Compound (SMILES): NCC1CN(c2ncnc3[nH]cc(-c4cccc(CO)c4)c23)CCO1
InChIKey: XYTDDDZEIXYDNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.4, ALogP 1.28, HBA 6, HBD 3, PSA 100.29, QED 0.66
Compound (SMILES): NCC1CN(c2ncnc3[nH]c4ccccc4c23)CCO1
InChIKey: YHCVVHVXQWXBAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 1.27, HBA 5, HBD 2, PSA 80.06, QED 0.74
Compound (SMILES): NC[C@@H]1CN(c2ncnc3[nH]c4ccccc4c23)CCO1
InChIKey: YHCVVHVXQWXBAU-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 283.33, ALogP 1.27, HBA 5, HBD 2, PSA 80.06, QED 0.74
Compound (SMILES): NC[C@H]1CN(c2ncnc3[nH]c4ccccc4c23)CCO1
InChIKey: YHCVVHVXQWXBAU-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 283.33, ALogP 1.27, HBA 5, HBD 2, PSA 80.06, QED 0.74
Compound (SMILES): NCC1CN(c2ncnc3[nH]c4cnccc4c23)CCO1
InChIKey: ZOMFTMSIQWYIQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 284.32, ALogP 0.67, HBA 6, HBD 2, PSA 92.95, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c1ncnc(N3CCOC(CN)C3)c12
InChIKey: GRYGIHIMHLBDTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 308.35, ALogP 1.15, HBA 6, HBD 2, PSA 103.85, QED 0.74
Compound (SMILES): NCCNc1ncnc2[nH]c3cnccc3c12
InChIKey: CDYTYMYPMVEUPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 228.26, ALogP 0.88, HBA 5, HBD 3, PSA 92.51, QED 0.62
Compound (SMILES): NCCCNc1ncnc2[nH]c3cnccc3c12
InChIKey: WBTUCIYELAQGEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 242.29, ALogP 1.27, HBA 5, HBD 3, PSA 92.51, QED 0.6
Compound (SMILES): NC1CCN(c2ncnc3[nH]c4cnccc4c23)CC1
InChIKey: VTCZIOVOFULZNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 268.32, ALogP 1.43, HBA 5, HBD 2, PSA 83.72, QED 0.7
Compound (SMILES): NCC1CCN(c2ncnc3[nH]c4cnccc4c23)CC1
InChIKey: MZWQLNVPJPVSQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 282.35, ALogP 1.68, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): NCC1CCN(c2cc(Nc3cnccn3)ncn2)CC1
InChIKey: UEJNUOFTEOTEIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 285.36, ALogP 1.19, HBA 7, HBD 2, PSA 92.85, QED 0.87
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCC(CN)CC3)ncn2)cn1
InChIKey: XSMZSVRRTXHVRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.37, ALogP 1.06, HBA 8, HBD 2, PSA 116.64, QED 0.86
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCNCC3)ncn2)cn1
InChIKey: LNWARQATROLGJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.37, ALogP 1.29, HBA 8, HBD 3, PSA 111.44, QED 0.76
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIKey: VECLGHRVJLUYFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.41, ALogP 1.68, HBA 9, HBD 3, PSA 124.85, QED 0.65
Compound (SMILES): N#Cc1ncc(Nc2cc3[nH]cnc3cn2)nc1OCC1CCNCC1
InChIKey: PFLSJXVRAVGLRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 350.39, ALogP 1.74, HBA 8, HBD 3, PSA 124.43, QED 0.64
Compound (SMILES): N#Cc1cnc(Nc2cc3ccccc3cn2)cn1
InChIKey: VXZHDZXCQWPUHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 247.26, ALogP 2.64, HBA 5, HBD 1, PSA 74.49, QED 0.75
Compound (SMILES): N#Cc1ncc(Nc2cc3ccccc3cn2)nc1OCC1CCNCC1
InChIKey: QDQRJZYRPZHPMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 360.42, ALogP 3.02, HBA 7, HBD 2, PSA 95.75, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc3cccc(Cl)c3cn2)cn1
InChIKey: YADNNUZVNDAOLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 281.71, ALogP 3.29, HBA 5, HBD 1, PSA 74.49, QED 0.78
Compound (SMILES): N#Cc1ncc(Nc2cc3cccc(Cl)c3cn2)nc1OCC1CCNCC1
InChIKey: SFSWRWLSRJXVNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.87, ALogP 3.67, HBA 7, HBD 2, PSA 95.75, QED 0.68
Compound (SMILES): N#Cc1ncc(Nc2cc3cccc(Cl)c3cn2)nc1OC1CCCNC1
InChIKey: WVKQZFKFRKWFMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 380.84, ALogP 3.42, HBA 7, HBD 2, PSA 95.75, QED 0.72
Compound (SMILES): CN(C)CCOc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
InChIKey: DLCBGCHGERKSJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 368.83, ALogP 3.23, HBA 7, HBD 1, PSA 86.96, QED 0.71
Compound (SMILES): CC(CN(C)C)Oc1nc(Nc2cc3ccccc3cn2)cnc1C#N
InChIKey: YZMMAYROFUNAGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.96, QED 0.73
Compound (SMILES): CC(CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
InChIKey: SRBJWIBAMIKCMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.86, ALogP 3.62, HBA 7, HBD 1, PSA 86.96, QED 0.7
Compound (SMILES): C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
InChIKey: SRBJWIBAMIKCMV-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.86, ALogP 3.62, HBA 7, HBD 1, PSA 86.96, QED 0.7
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N(C)/N=C/c2cnn3ccc(C#N)cc23)c1
InChIKey: FTMVTSQZJABEAO-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.43, ALogP 2.48, HBA 6, HBD 0, PSA 90.83, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: FUJAOAUJTQPIJO-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.4, ALogP 2.31, HBA 6, HBD 0, PSA 90.83, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MBVLJXMCKDDUSO-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.85, ALogP 2.82, HBA 6, HBD 0, PSA 90.83, QED 0.51
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JUYJIYYFWNFOJF-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.3, ALogP 2.93, HBA 6, HBD 0, PSA 90.83, QED 0.47
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: KXTPDLSAAFYKRV-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.38, ALogP 1.77, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JSRXAUKRJZGCBO-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 412.43, ALogP 2.33, HBA 8, HBD 0, PSA 133.97, QED 0.35
Compound (SMILES): CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: POAHBHREUYLXRM-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.46, ALogP 2.89, HBA 8, HBD 0, PSA 133.97, QED 0.34
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: XTQHNBUPIXFRJV-DJKKODMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.37, ALogP 1.91, HBA 8, HBD 0, PSA 133.97, QED 0.36
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: UEFZRFACZLNVSZ-DJKKODMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.82, ALogP 2.42, HBA 8, HBD 0, PSA 133.97, QED 0.35
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MHDUMDWFTNDKTK-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.4, ALogP 1.78, HBA 9, HBD 0, PSA 143.2, QED 0.34
Compound (SMILES): CN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: QWQCUQXWXVIUSL-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.45, ALogP 1.83, HBA 9, HBD 0, PSA 137.21, QED 0.33
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: CRSVRMFKDICNQP-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 362.35, ALogP 2.53, HBA 7, HBD 0, PSA 116.9, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CUFHYKVWHFYLLP-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 348.32, ALogP 2.22, HBA 7, HBD 0, PSA 116.9, QED 0.41
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1CN(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: LVYPYQZOGVQVDW-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.37, ALogP 2.89, HBA 7, HBD 0, PSA 99.83, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cccnc12
InChIKey: STQBPEFFVPAJNJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from Wistar rat brain GlyT2 after 10 mins by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2ccncc12
InChIKey: LDUDYGIBRRIZAY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from Wistar rat brain GlyT2 after 10 mins by scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cnccc12
InChIKey: WNFUGBCAFJJYPS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from Wistar rat brain GlyT2 after 10 mins by scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2ncccc12
InChIKey: AUSOMKIODUFZMD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from Wistar rat brain GlyT2 after 10 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.46, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(O)cc1O
InChIKey: PEOUABQULHQJDZ-FPYGCLRLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.25, ALogP 3.13, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CC1=C(C)C(=O)c2cc(C)ccc2C1=O
InChIKey: LWWOWQZGAGVVEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human gastrointestinal mitochondria MAO-A using 1-methyl-4-(1-methylpyrrol-2-yl)-1,2,3,6-tetrahydropyridine as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 200.24, ALogP 2.71, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3)cc2N1
InChIKey: IEJRHMSEVCJOEN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.3, ALogP 0.97, HBA 7, HBD 1, PSA 81.4, QED 0.84
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccccc3)cc2N1
InChIKey: PAZOXNQSXSODTC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 363.4, ALogP 2.71, HBA 7, HBD 1, PSA 81.4, QED 0.76
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccccc3F)cc2N1
InChIKey: PCGOQTMXPHYEIV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3cccc(F)c3)cc2N1
InChIKey: DFBSMSXIFGLYCG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccc(F)cc3)cc2N1
InChIKey: LTLHQZAJZVFPBB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4ccnc4SC3c3ccccc3)cc2N1
InChIKey: LPNILISJTWTRLC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 362.41, ALogP 3.31, HBA 6, HBD 1, PSA 68.51, QED 0.76
Compound (SMILES): O=C1COc2ccc(C3=Nc4ccccc4SC3c3ccccc3)cc2N1
InChIKey: PKBIAUYNZMVJCB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 372.45, ALogP 4.99, HBA 4, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccccc2)n1
InChIKey: UKYZOXZXSMDUBU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.18, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIKey: SKPDQMSNDPLXPE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 323.33, ALogP 3.32, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C(O)CCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: ZVWIIJLMUDGTPU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 537.85, ALogP 5.18, HBA 3, HBD 2, PSA 65.98, QED 0.32
Compound (SMILES): O=C(O)CCCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: IODIRGAXDLIGBF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 551.88, ALogP 5.57, HBA 3, HBD 2, PSA 65.98, QED 0.22
Compound (SMILES): Cn1c(SCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: IKMFLHAJWDFWJQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 537.85, ALogP 4.8, HBA 4, HBD 1, PSA 55.12, QED 0.35
Compound (SMILES): Cn1c(SCCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: LBSTUABAERLLQZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 551.88, ALogP 5.19, HBA 4, HBD 1, PSA 55.12, QED 0.32
Compound (SMILES): Cn1c(SCCCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: WRTWYONUUYDQCF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 565.91, ALogP 5.58, HBA 4, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): O=C(O)CCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: TUMRSBIJSCPJOG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 519.81, ALogP 4.95, HBA 3, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCC(=O)O
InChIKey: ILHPOUBFADFYIT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 562.88, ALogP 5.02, HBA 4, HBD 1, PSA 58.36, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: JYTZVBGBNXZMGQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 2421 nM (pChEMBL 5.619999885559082)
Descriptors: MW 466.86, ALogP 6.29, HBA 7, HBD 1, PSA 99.41, QED 0.24
Compound (SMILES): Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: JVUPYBZTROENBO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 436.87, ALogP 5.97, HBA 6, HBD 2, PSA 82.29, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: GSMUJALDXITLGR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 478.91, ALogP 6.34, HBA 6, HBD 2, PSA 85.37, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: UQBXJPGUOYCCAX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 490.92, ALogP 6.51, HBA 6, HBD 2, PSA 85.37, QED 0.26
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: XSVCKBHBQOJBFL-VAWYXSNFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 562.99, ALogP 6.44, HBA 8, HBD 2, PSA 111.67, QED 0.16
Compound (SMILES): CCOC(=O)CNc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: FLOZHBPYVLGNOP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 522.96, ALogP 6.36, HBA 8, HBD 2, PSA 94.6, QED 0.22
Compound (SMILES): N#CCC(=O)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: KSGFHOXKNWEUSE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.92, ALogP 6.24, HBA 7, HBD 2, PSA 109.16, QED 0.28
Compound (SMILES): O=C(Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: DPMWPZDHGZWPOE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.98, ALogP 7.54, HBA 8, HBD 2, PSA 128.51, QED 0.13
Compound (SMILES): Nc1cc(Nc2cccc(Oc3cc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncn3)c2)ncn1
InChIKey: MPAXOULLJGPMCD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 529.96, ALogP 6.5, HBA 9, HBD 3, PSA 120.1, QED 0.2
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(Oc4cccc(NCc5ccccc5)c4)ncn3)cc2Cl)c1
InChIKey: NFDDIPISEURWPF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527, ALogP 8, HBA 6, HBD 2, PSA 68.3, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: JYPMMJJOYSIIGV-NTCAYCPXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 567.02, ALogP 8.04, HBA 6, HBD 2, PSA 85.37, QED 0.17
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: ZXVOSVKXPAHYGK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 571.01, ALogP 7.4, HBA 7, HBD 2, PSA 94.6, QED 0.17
Compound (SMILES): O=C(Cc1cc(F)c(F)cc1F)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: ONRLVYYHPWCVNL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 608.98, ALogP 7.98, HBA 6, HBD 2, PSA 85.37, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: HOXUUWIOGRJBDT-NTEUORMPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 1293 nM (pChEMBL 5.889999866485596)
Descriptors: MW 585.01, ALogP 8.18, HBA 6, HBD 2, PSA 85.37, QED 0.16
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(Oc3cc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncn3)c2)cc1OC
InChIKey: LIPSIDLSBZXGTC-GXDHUFHOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 627.07, ALogP 8.05, HBA 8, HBD 2, PSA 103.83, QED 0.13
Compound (SMILES): O=C(COc1cc(F)c(F)c(F)c1)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1
InChIKey: GMHCEPVFLSLCMH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 624.98, ALogP 7.82, HBA 7, HBD 2, PSA 94.6, QED 0.11
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(Oc3cc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncn3)c2)cc1OC
InChIKey: UJYVBYOEXMTLSP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 preincubated for 2 hrs prior addition of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631.06, ALogP 7.42, HBA 9, HBD 2, PSA 113.06, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C
InChIKey: AEYIBAPLFDNVGD-JMMIECQRSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured after 60 mins by HPLC analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 551.65, ALogP -1.69, HBA 8, HBD 7, PSA 211.48, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C
InChIKey: SENRSUXIIOUWCL-KELSAIANSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 591.71, ALogP -0.77, HBA 8, HBD 7, PSA 211.48, QED 0.12
Compound (SMILES): Cc1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: CMFFEQLOOLNLFE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.33, ALogP 4.2, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: KLPDOSFCNONAFF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 391.32, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(F)c2c(c1)NC(=O)CO2
InChIKey: WEKSEXQGHQCYBF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 409.31, ALogP 4.48, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(Cl)c2c(c1)NC(=O)CO2
InChIKey: WDYCDBMOJVBUFD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.77, ALogP 4.99, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(C)c2c(c1)NC(=O)CO2
InChIKey: FDFMYVGKENHMGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexomethasone from GR
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.35, ALogP 4.64, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2
InChIKey: GBRZTUJCDFSIHM-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 424.54, ALogP 5.55, HBA 5, HBD 3, PSA 79.15, QED 0.53
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
InChIKey: SIUIQMQVKUUQQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.54, ALogP 5.23, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C/CC(C)(C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: KMAHDCOQZGMIDT-MYUNWEJGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Agonist activity at rat VDR in ROS 17/2.8 cells transfected with Cyp24a1 reporter plasmid assessed as increase in Cyp24a1 transcription after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.57, ALogP 4.92, HBA 3, HBD 3, PSA 60.69, QED 0.51
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C\CC(C)(C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: KMAHDCOQZGMIDT-RZONBPTLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Agonist activity at rat VDR in ROS 17/2.8 cells transfected with Cyp24a1 reporter plasmid assessed as increase in Cyp24a1 transcription after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.57, ALogP 4.92, HBA 3, HBD 3, PSA 60.69, QED 0.51
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: CEGWYNRNQDQLNJ-YVMONPNESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CC1(C)CCCN(CCCCC2CCc3ccccc32)C1
InChIKey: MLNMFEKDRXPQAD-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 285.48, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CC1(C)CCCN(CCCc2cccc3occc23)C1.Cl
InChIKey: NPONZHCOURRGGK-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 271.4, ALogP 4.49, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): CC1(C)CCCN(CCCc2cccc3sccc23)C1.Cl
InChIKey: PFFMKSYXPOYGLR-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 287.47, ALogP 4.96, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC1(C)CCCN(CCCC2CCCc3sccc32)C1.Cl
InChIKey: NTPZSTTUYGGAGQ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 291.5, ALogP 5.07, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC1(C)CCCN(CCCC2CCCCc3ccccc32)C1.Cl
InChIKey: OGSXPPOVJNURSU-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 299.5, ALogP 5.4, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC1(C)CCCN(CCCCC2CCCCc3ccccc32)C1.Cl
InChIKey: OKWYWNHTEMZZDL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 313.53, ALogP 5.79, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CC1(C)CCCN(CCCCC2CCCCC2)C1.Cl
InChIKey: SQLPQBLCEKUPJK-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 251.46, ALogP 4.86, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CC1(C)CCCN(CC(=O)Nc2nc3c(s2)C(=O)CCC3)C1.Cl
InChIKey: CXLKBYVXESTINI-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.45, ALogP 2.72, HBA 5, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): CC1(C)CCCN(CCNc2nc3c(s2)C(=O)CCC3)C1.Cl
InChIKey: VTYGVPHWBJKBTR-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.2, HBA 5, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13
InChIKey: ACCWAOKNDZJAQS-WBWMCNGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from delta opioid receptor in rat cerebrum membranes
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 398.55, ALogP 4.88, HBA 3, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IZDCSALITLBJNW-LQIWJUJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from delta opioid receptor in rat cerebrum membranes
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 410.52, ALogP 4.52, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13
InChIKey: KGFUJNANWKDXND-VNZMSGEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from delta opioid receptor in rat cerebrum membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): Oc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: YLZBDJILWFIFDQ-WBWMCNGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from delta opioid receptor in rat cerebrum membranes
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 396.53, ALogP 4.63, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: RRSGRTDKSYKZRP-NPBSGPTKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 432.57, ALogP 5.42, HBA 3, HBD 1, PSA 36.36, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: PVRBNOJOCABNBR-LXLYTFERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 446.59, ALogP 5.47, HBA 3, HBD 1, PSA 36.36, QED 0.45