lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccoc2)cc1Nc1ccc2c(c1)CCc1ccc(OCCN3CCOCC3)cc1C2=O
InChIKey: OKAWVBPTOGVXNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 569.63, ALogP 5.76, HBA 7, HBD 2, PSA 93.04, QED 0.28
Compound (SMILES): Cc1cc(F)c(NC(=O)C2CCOC2)cc1Nc1ccc2c(c1)CCc1ccc(OCCN3CCOCC3)cc1C2=O
InChIKey: UFIXNLROBJVXPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 573.67, ALogP 4.89, HBA 7, HBD 2, PSA 89.13, QED 0.4
Compound (SMILES): O=C1c2ccc(Nc3cc(NC(=O)C4CCOC4)c(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21
InChIKey: BATOPTMBZYKFOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 577.63, ALogP 4.72, HBA 7, HBD 2, PSA 89.13, QED 0.4
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)c(F)cc1F)c1ccccc1
InChIKey: GRHVPYPEZLEOSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 583.64, ALogP 6, HBA 6, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2
InChIKey: AKXOIHNFHOEPHN-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1 receptor (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): c1ccc(CCCSc2nc3ccccc3[nH]2)cc1
InChIKey: ZOOJIIHVALHMQF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.38, ALogP 4.29, HBA 2, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): c1ccc(CCSc2nc3ccccc3[nH]2)cc1
InChIKey: YXSILMYONHYNFY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 254.36, ALogP 3.9, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccccc2[nH]1
InChIKey: AAPVCQWLJSSUGW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 284.38, ALogP 4.04, HBA 3, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): Cc1cccc(OCCSc2nc3ccccc3[nH]2)c1
InChIKey: MLJDCSAVGZDAQR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB assessed as reduction in PSA level after 3 days
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 284.38, ALogP 4.04, HBA 3, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): Cc1ccc(OCCSc2nc3ccccc3[nH]2)cc1
InChIKey: GZQPCIZIEDXNLX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 284.38, ALogP 4.04, HBA 3, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): Cc1cccc(C)c1OCCSc1nc2ccccc2[nH]1
InChIKey: VFDZGOPEFRPFRE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB assessed as reduction in PSA level after 3 days
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 298.41, ALogP 4.35, HBA 3, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): Clc1cccc(OCCSc2nc3ccccc3[nH]2)c1
InChIKey: WSZBYPJWYUTZBL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.8, ALogP 4.39, HBA 3, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): Clc1ccc(OCCSc2nc3ccccc3[nH]2)cc1
InChIKey: KZEWVENYWPSSOZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.8, ALogP 4.39, HBA 3, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(OCCSc2nc3ccccc3[nH]2)cc1
InChIKey: CMJIORGPLLPOGD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 349.44, ALogP 2.38, HBA 5, HBD 2, PSA 98.07, QED 0.53
Compound (SMILES): c1ccc(OCCSc2cc3ccccc3[nH]2)cc1
InChIKey: IPUPFUPOJLGSIA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 269.37, ALogP 4.34, HBA 2, HBD 1, PSA 25.02, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc2cc(SCCOc3ccccc3)[nH]c12
InChIKey: ANFHSVOTUGCGOQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells assessed as inhibition of PSA expression
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 348.45, ALogP 2.99, HBA 4, HBD 2, PSA 85.18, QED 0.53
Compound (SMILES): CCn1c(SCCOc2ccccc2)nc2ccccc21
InChIKey: UIWCNDZEKRWUBE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 298.41, ALogP 4.23, HBA 4, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)OC(C)C)cc1
InChIKey: ZXLCHOFBIGWOBF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.5, ALogP 4.47, HBA 6, HBD 0, PSA 53.35, QED 0.33
Compound (SMILES): COCCn1c(SCCOc2ccc(C)cc2)nc2ccccc21
InChIKey: SFMSVYSXDBREKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.46, ALogP 4.16, HBA 5, HBD 0, PSA 36.28, QED 0.45
Compound (SMILES): Cc1cccc(OCCSc2nc3ccccc3n2CC(=O)OC(C)C)c1
InChIKey: KIDGONYZEPCVDF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 384.5, ALogP 4.47, HBA 6, HBD 0, PSA 53.35, QED 0.33
Compound (SMILES): CCOC(=O)Cn1c(SCCOc2cccc(C)c2)nc2ccccc21
InChIKey: WJEQVLDVJBQCSL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.47, ALogP 4.08, HBA 6, HBD 0, PSA 53.35, QED 0.34
Compound (SMILES): CCOc1cccc(OCCSc2nc3ccccc3n2CCOc2ccc(C)cc2)c1
InChIKey: YPKXOUWDTKDPOW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 448.59, ALogP 5.99, HBA 6, HBD 0, PSA 45.51, QED 0.21
Compound (SMILES): COCCn1c(SCCOc2cccc(C)c2)nc2ccccc21
InChIKey: ZNTCKTYCRVZDAZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 342.46, ALogP 4.16, HBA 5, HBD 0, PSA 36.28, QED 0.45
Compound (SMILES): Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)OC(C)C)cc1C
InChIKey: KJZRAQREJNJTJH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 398.53, ALogP 4.78, HBA 6, HBD 0, PSA 53.35, QED 0.31
Compound (SMILES): COC(=O)Cn1c(SCCOc2ccc(C)cc2)nc2ccccc21
InChIKey: LWBSAQRVDRPBPL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 356.45, ALogP 3.69, HBA 6, HBD 0, PSA 53.35, QED 0.37
Compound (SMILES): CCn1c(SCCOc2cccc(C)c2)nc2ccccc21
InChIKey: NZGJNWLDNRRWRZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 312.44, ALogP 4.54, HBA 4, HBD 0, PSA 27.05, QED 0.49
Compound (SMILES): CCOC(=O)Cn1c(SCCOc2ccc(C)c(C)c2)nc2ccccc21
InChIKey: GQHYBGNYICWOOM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 384.5, ALogP 4.39, HBA 6, HBD 0, PSA 53.35, QED 0.33
Compound (SMILES): Cc1cccc(OCCSc2nc3ccccc3n2C)c1
InChIKey: ZQRSDRSKAVFVIX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.41, ALogP 4.05, HBA 4, HBD 0, PSA 27.05, QED 0.52
Compound (SMILES): CCOC(=O)Cn1c(SCCOc2cccc(CC)c2)nc2ccccc21
InChIKey: WNMZXVCDADJRJF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 384.5, ALogP 4.33, HBA 6, HBD 0, PSA 53.35, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2[nH]ncc2c1
InChIKey: MEIGAGGFRISEMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 531.58, ALogP 5.29, HBA 4, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(cnn2C)c1
InChIKey: UPKSXVLHHYRHGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 546.6, ALogP 4.7, HBA 6, HBD 1, PSA 66.29, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ncnn2c1
InChIKey: VVUAISPVTHIENZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 533.56, ALogP 3.85, HBA 7, HBD 1, PSA 78.66, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIKey: TZKBVRDEOITLRB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 532.57, ALogP 4.68, HBA 5, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: PZVUMQCERICNEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 518.54, ALogP 4.38, HBA 5, HBD 2, PSA 77.15, QED 0.39
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIKey: MLJBVAHRZATRDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 546.6, ALogP 4.94, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: IVHGBCHHMXTINX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 558.61, ALogP 5.25, HBA 5, HBD 2, PSA 77.15, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: QZIPFXBDHNETBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 552.99, ALogP 5.03, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): CC(C)CC(CN1CC(=O)C(NC(=O)C(CC(C)C)NC(=O)OCc2ccncc2)C1)NC(=O)OCc1ccccc1
InChIKey: YCGCXDDZHQMZQY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K (unknown origin)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 581.71, ALogP 3.43, HBA 8, HBD 3, PSA 138.96, QED 0.31
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HGDUWJVGIGLVOH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 584.67, ALogP 3.03, HBA 7, HBD 6, PSA 175.99, QED 0.21
Compound (SMILES): CC(C)CC(C(=O)NCC(=O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1
InChIKey: BZEYCUAOMWSQJB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K (unknown origin)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 479.6, ALogP 3.54, HBA 5, HBD 2, PSA 105.23, QED 0.44
Compound (SMILES): CC(C)CC(NC(=O)N1CCNCC1)C(=O)NC(/C=C\S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: AXSMOEDHJONYII-HKWRFOASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 526.7, ALogP 3.12, HBA 5, HBD 3, PSA 107.61, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NC(C=O)C1CCCCC1
InChIKey: BDSGOSWEKUGHOV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 241.33, ALogP 2.66, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): NC(=S)N/N=C(\Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: KWSGDWYLHBZJOQ-BSYVCWPDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.47, ALogP 4.13, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): NC(=S)N/N=C(/CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: LQGAGIHLQFSHML-CLIDGEQKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 598.52, ALogP 6.69, HBA 5, HBD 3, PSA 100.85, QED 0.08
Compound (SMILES): CCCCCCCCCOc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: RIPRNAROYJVUMZ-HMMYKYKNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.52, ALogP 4.37, HBA 3, HBD 2, PSA 59.64, QED 0.27
Compound (SMILES): C/C=C/S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DYFLJXLKEPEEOF-FARCUNLSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 227.24, ALogP 1.9, HBA 4, HBD 0, PSA 77.28, QED 0.58
Compound (SMILES): C/C(=N\NC(N)=S)c1sc(-c2ccccc2)c(-c2ccccc2)c1C
InChIKey: DCEKGEWJOSVWJR-HYARGMPZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.53, ALogP 4.95, HBA 3, HBD 2, PSA 50.41, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)C1C(=O)CNC23CCCCC2C1c1ccccc1O3
InChIKey: HHSFJHANGGIQHQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.47, ALogP 2.75, HBA 4, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): C/C(=N\NC(N)=S)[C@]1(C)C[C@]2(CC(C)(C)OC2=O)C(=O)O1
InChIKey: YQINBAFGCQXUBM-GTDURTQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 313.38, ALogP 0.61, HBA 6, HBD 2, PSA 103.01, QED 0.25
Compound (SMILES): NC(=S)N/N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: MHQOCDYMMXXKFA-ZHZULCJRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.4, ALogP 2.34, HBA 3, HBD 3, PSA 79.09, QED 0.39
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: VNMLLSNSUDHLNN-DQGRHAAVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.47, ALogP 3.27, HBA 5, HBD 2, PSA 85.94, QED 0.33
Compound (SMILES): CCOC(=O)C/C(=N\NC(N)=S)C(=O)OCC
InChIKey: QWEMJMPOIAUIFA-IZZDOVSWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.3, ALogP -0.31, HBA 6, HBD 2, PSA 103.01, QED 0.29
Compound (SMILES): C/C(=N\NC(N)=S)C1CCCCCCCCCCC1
InChIKey: JVNDKNIMYOOLND-GHRIWEEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.49, ALogP 4.12, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): C/C(=N/NC(N)=S)c1ccc(Sc2ccccc2)cc1
InChIKey: UFCUVDCJHZJRGT-BOPFTXTBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 301.44, ALogP 3.4, HBA 3, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccccc2)CC1=O
InChIKey: JYFGIESQUYQLGM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.32, ALogP 1.64, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CCOc1ccc(NC23SCC(=O)C2CCc2ccccc23)cc1
InChIKey: ZMLVZLBLPPGPPA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 339.46, ALogP 4.23, HBA 4, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): C/C(COc1ccc(-c2csnn2)cc1)=N\NC(N)=S
InChIKey: RXJPURMCCPUZLR-RIYZIHGNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.4, ALogP 1.79, HBA 6, HBD 2, PSA 85.42, QED 0.5
Compound (SMILES): CCOC(=O)CN(C#N)c1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: WLFLCUNXCVEHBT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 1.7, HBA 9, HBD 0, PSA 98.48, QED 0.42
Compound (SMILES): CC(C)Nc1nc(N(C)C)nc(N(C#N)CCOc2ccccc2)n1
InChIKey: WQDHVLNGJKPNDU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 341.42, ALogP 2.12, HBA 8, HBD 1, PSA 90.2, QED 0.58
Compound (SMILES): Cc1cc(C)nc(N(C#N)C(=S)N(C)C)n1
InChIKey: YODZEACMIBRQDA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.32, ALogP 1.23, HBA 4, HBD 0, PSA 56.05, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PLQGRXWIAWIVKN-KGVSQERTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 350.46, ALogP 3.06, HBA 4, HBD 0, PSA 68.28, QED 0.83
Compound (SMILES): Cc1cc(C)nc(N(C#N)CC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: HKJWGYVQHQEPJV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.21, ALogP 3.33, HBA 5, HBD 1, PSA 81.91, QED 0.68
Compound (SMILES): CCCCCCC1=Cc2c/c(=C(\C)NNC(N)=S)c(=O)oc2=CC1=O
InChIKey: IJMBZHALXJHWRA-KAMYIIQDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.47, ALogP 0.82, HBA 5, HBD 3, PSA 97.36, QED 0.38
Compound (SMILES): O=C1C2CCN(CC2)C1CSc1ccc(Cl)cc1
InChIKey: YZFHRTZIHJCXEI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 281.81, ALogP 3.1, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): C/C(=N/NC(N)=S)c1csc(-c2ccccc2)n1
InChIKey: YTIRHOCYWDBJQI-NVNXTCNLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.39, ALogP 2.37, HBA 4, HBD 2, PSA 63.3, QED 0.51
Compound (SMILES): O=C(CS(=O)(=O)/C=C/c1ccccc1)N1CCCN(Cc2ccsc2)CC1
InChIKey: YSZWSAPPIHWYLR-RIYZIHGNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.56, ALogP 2.87, HBA 5, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): O=S(=O)(/C=C/CSc1nc2ccccc2s1)c1ccccc1
InChIKey: QSZGXNRNCININZ-WUXMJOGZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.49, ALogP 4.38, HBA 5, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): N#C[C@H]1[C@H](Br)[C@H](O)c2ccccc2N1C(=O)c1ccccc1
InChIKey: PKNLRSBYSSNFHC-HRCADAONSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.21, ALogP 3.04, HBA 3, HBD 1, PSA 64.33, QED 0.8
Compound (SMILES): CN(C)c1ccc(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: VMEWEHODLARPJN-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 395.67, ALogP 4.58, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): COc1ccc(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC
InChIKey: KCDALOFCIDDVIW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 412.66, ALogP 4.53, HBA 4, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): Nc1ccc(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: JKOKOTLTKNIVJK-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.62, ALogP 4.1, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): O=C1C(Cl)=C(c2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: RONMYAFEDUQUDG-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.6, ALogP 4.52, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C1C(Cl)=C(c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: FGKRMUDQFGRDIW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 420.6, ALogP 5.54, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): O=C1C(Br)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: MDSQYIHALAGRJA-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 406.06, ALogP 2.81, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): O=C1C(I)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: QIMNNABAWIIKDU-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.06, ALogP 2.85, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): COc1ccc(C2=C(N3CCOCC3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: JMPJNNOSVCHYOU-UHFFFAOYSA-N
Target: Cell cycle checkpoint protein RAD1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60671
Assay: Inhibition of RAD1 (unknown origin) binding to ssDNA
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 433.29, ALogP 3.62, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CN(C)c1ccc(C2=C(N3CCOCC3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: NOXMIWOKUBFVJW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.33, ALogP 3.68, HBA 5, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): Nc1ccc(C2=C(N3CCOCC3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: OYXAQOBSVXPZMQ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.28, ALogP 3.19, HBA 5, HBD 1, PSA 75.87, QED 0.61
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: KVGMCFLDNDDAHI-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 38170 nM (pChEMBL 4.420000076293945)
Descriptors: MW 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(F)c(F)c1
InChIKey: SMLGETXPMSMWPZ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 328.7, ALogP 1.62, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(F)c(Cl)c1
InChIKey: NSSVFYXXXVBJLB-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 345.16, ALogP 2.13, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(F)c1
InChIKey: QZCBPRZSHPNMPY-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.16, ALogP 2.13, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Br)c1
InChIKey: RBOFFRYHWDGWQN-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 406.06, ALogP 2.76, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Br)c(Cl)c1
InChIKey: RRDLZCIJFYQNPP-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.06, ALogP 2.76, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): COc1ccc(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: FNKBEGHNLRZRKZ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.63, ALogP 4.53, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: KSCRVOKQPYZBHZ-IXPOFIJOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 635.79, ALogP 3.97, HBA 8, HBD 4, PSA 155.59, QED 0.2
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: PLZGWUVPCJPYTP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 518.44, ALogP 6.97, HBA 6, HBD 0, PSA 46.95, QED 0.29
Compound (SMILES): COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3c3ccc4c(c3)OCCO4)n2)cc1
InChIKey: NEOSQRVTGAPRQV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 548.46, ALogP 6.71, HBA 7, HBD 0, PSA 56.18, QED 0.28
Compound (SMILES): Brc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: XGLHIWOCCSHJJN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 597.33, ALogP 7.46, HBA 6, HBD 0, PSA 46.95, QED 0.25
Compound (SMILES): Clc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: MKPKWKJVSARVQR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 538.85, ALogP 7.31, HBA 6, HBD 0, PSA 46.95, QED 0.27
Compound (SMILES): COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3c3ccc4c(c3)OCO4)n2)cc1
InChIKey: RBVCYNLTWDNKOT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 534.44, ALogP 6.67, HBA 7, HBD 0, PSA 56.18, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(C)c2c1
InChIKey: DPKVKUFCPDBWMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 546.6, ALogP 4.99, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(C3CC3)c2c1
InChIKey: UMYCRRLKKNLFAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 572.64, ALogP 5.56, HBA 5, HBD 2, PSA 77.15, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(-c3ccccc3)c2c1
InChIKey: ZCVSFAMUZKLEDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 608.67, ALogP 6.35, HBA 5, HBD 2, PSA 77.15, QED 0.23
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc12
InChIKey: PJUBIESWUWVCHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 562.6, ALogP 4.69, HBA 6, HBD 2, PSA 86.38, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S
InChIKey: MNPZQUQRMCXSTL-WTKPLQERSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Triton X100
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 311.34, ALogP 1.38, HBA 6, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(-c3ccccn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: ZUUMGDMAGNPFSY-KWINWIPXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) by cell based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 703.15, ALogP 3.31, HBA 12, HBD 7, PSA 203.59, QED 0.08
Compound (SMILES): COc1cc(OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: HTDBANWISVPXTR-FRGOEROOSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) by cell based assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 748.14, ALogP 2.97, HBA 13, HBD 7, PSA 238.09, QED 0.08
Compound (SMILES): COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccccn1
InChIKey: PHCYPZQRXUMMPD-KWINWIPXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) by cell based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 703.15, ALogP 3.31, HBA 12, HBD 7, PSA 203.59, QED 0.08
Compound (SMILES): COc1cc(OCCCNC(=O)COc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: XXBJIIDGACBXLZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) by cell based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 699.11, ALogP 5.04, HBA 10, HBD 4, PSA 186.27, QED 0.09
Compound (SMILES): COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: QNMQFPGTWVIRIM-KWINWIPXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) by cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 747.15, ALogP 3.01, HBA 13, HBD 8, PSA 240.89, QED 0.07
Compound (SMILES): COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: HTDBANWISVPXTR-KWINWIPXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) by cell based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 748.14, ALogP 2.97, HBA 13, HBD 7, PSA 238.09, QED 0.08
Compound (SMILES): COc1cc(OCCCOCCCOc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: RURQJJOUTTZWRV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) by cell based assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 700.14, ALogP 6.33, HBA 10, HBD 3, PSA 166.4, QED 0.08
Compound (SMILES): Nc1cc(F)cc(-c2ccc(C(=O)O)cn2)c1
InChIKey: CYTANLFOIMWQEE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) by cell based assay
Measurement: IC50 = 1300000 nM (pChEMBL 2.890000104904175)
Descriptors: MW 232.21, ALogP 2.17, HBA 3, HBD 2, PSA 76.21, QED 0.78
Compound (SMILES): Cc1cc(-c2ccccc2)ncc1C(=O)O
InChIKey: LZCUYAFRSJCAFJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human LDH-A by surface plasmon resonance analysis
Measurement: Kd = 1900000 nM (pChEMBL 2.7200000286102295)
Descriptors: MW 213.24, ALogP 2.76, HBA 2, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2)nc1
InChIKey: DLFLQXUYRFIFOK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) by cell based assay
Measurement: IC50 > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 199.21, ALogP 2.45, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): O=C(O)COc1cc(F)cc(-c2ccc(C(=O)O)cn2)c1
InChIKey: JGGHMGTXTAKFQV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) by cell based assay
Measurement: IC50 = 2200000 nM (pChEMBL 2.6600000858306885)
Descriptors: MW 291.23, ALogP 2.05, HBA 4, HBD 2, PSA 96.72, QED 0.87
Compound (SMILES): O=C(O)c1cc2c(CCc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: IEBNAETVMASINC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 426.39, ALogP 6.31, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(O)c1cc2c(CCc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: MNEMOJGJWIZPMH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 442.39, ALogP 6.19, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(O)c1cc2c(CCc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: NPVWJWIWAAMACP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.49, ALogP 7.08, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): O=C(O)c1cc2c(/C=C\c3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: FCEHHFXUHSFLBJ-FLIBITNWSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 440.37, ALogP 6.57, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(O)c1cc2c(CCc3cccc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: YNJPEZCBLHRGMZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 376.38, ALogP 5.43, HBA 3, HBD 2, PSA 70.67, QED 0.49