lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1nc(-c2ccc3nonc3c2)c2c(N)ncnc21
InChIKey: CYKWMIZUFXPHFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 295.31, ALogP 2.19, HBA 8, HBD 1, PSA 108.54, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C)nnn4-5)CC3)cccc2n1
InChIKey: FFCUBEJNESQWBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.55, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): CC(C)n1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
InChIKey: ZLMVXCGWUJXFNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): C[C@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: NVHKWMBHTXQWRP-SSDOTTSWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.77, ALogP 1.95, HBA 7, HBD 3, PSA 115.87, QED 0.68
Compound (SMILES): C[C@@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: NVHKWMBHTXQWRP-ZETCQYMHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.77, ALogP 1.95, HBA 7, HBD 3, PSA 115.87, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCC1
InChIKey: VEORWCZDRQSGJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 315.76, ALogP 3.16, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1N
InChIKey: ZTQOHJNXDAUMOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 324.39, ALogP 2.78, HBA 7, HBD 2, PSA 104.87, QED 0.72
Compound (SMILES): CC(C)n1nc(-c2cccc(CO)c2)c2c(N)ncnc21
InChIKey: ONSFTNRYQCNAAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 283.34, ALogP 2.15, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cccc(CC#N)c2)c2c(N)ncnc21
InChIKey: LQUXOZIJMPWQAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.35, ALogP 2.72, HBA 6, HBD 1, PSA 93.41, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]c(=O)[nH]c3c2)c2c(N)ncnc21
InChIKey: DUQGHTXMYYQABR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 309.33, ALogP 1.83, HBA 6, HBD 3, PSA 118.27, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)CCO3)c2c(N)ncnc21
InChIKey: LNWUSIFVARIMOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.35, ALogP 2.59, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21
InChIKey: LMVAHLFZGWUGNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.35, ALogP 2.43, HBA 7, HBD 1, PSA 88.08, QED 0.78
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4cncn4-5)CC3)cccc2n1
InChIKey: MKKLXKXAAUILMN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 preincubated for 10 mins
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 425.54, ALogP 3.99, HBA 6, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding constant for TLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1ccn3ccnc3c1)nn2C1CCCC1
InChIKey: DTUMIKLOEHJGJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.37, ALogP 2.84, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCCC1
InChIKey: UDUPSRWUDACGIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 329.79, ALogP 3.55, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCNC1
InChIKey: UBJGLXSFXKIIFY-SECBINFHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.78, ALogP 1.97, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@H]1CCOC1
InChIKey: COAQRADEUYYCDG-VIFPVBQESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 331.76, ALogP 2.4, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc(CC#N)cc2)c2c(N)ncnc21
InChIKey: PJWDSDGNSMGWKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.35, ALogP 2.72, HBA 6, HBD 1, PSA 93.41, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cccc(C#N)c2)c2c(N)ncnc21
InChIKey: YNOUNHICEHQLNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.32, ALogP 2.53, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2ccc(F)c(C#N)c2)c2c(N)ncnc21
InChIKey: VMZGXVLGNHMKLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.31, ALogP 2.67, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ncccc3c1)nn2C1CCCC1
InChIKey: DBZCDBKTCUKQPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 330.4, ALogP 3.74, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2n1
InChIKey: ZNUODSNRAGKDRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.38, ALogP 3.51, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3nc(Cl)ccc3c2)c2c(N)ncnc21
InChIKey: QFUHCUNJMQVKME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 338.8, ALogP 3.86, HBA 6, HBD 1, PSA 82.51, QED 0.56
Compound (SMILES): CC(C)n1nc(-c2cc3cc(C=O)ccc3s2)c2c(N)ncnc21
InChIKey: JDRPVJJOYKLLFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.41, ALogP 3.68, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): CC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: PUOXMWOHHZDZBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.57, ALogP 4.19, HBA 7, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnc(C)n4-5)CC3)cccc2n1
InChIKey: LMIGPJJYYRXPJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: WFSLJOPRIJSOJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.54, ALogP 4.15, HBA 9, HBD 2, PSA 124.74, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCOC1
InChIKey: COAQRADEUYYCDG-SECBINFHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.76, ALogP 2.4, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCN1
InChIKey: IBSCAHNKEHRFKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 344.81, ALogP 2.19, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNC1
InChIKey: YJNVZAXZUDOAAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 344.81, ALogP 2.04, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): CC(C)n1nc(-c2ccc(C#N)c(F)c2)c2c(N)ncnc21
InChIKey: KKPLVYMQNDOYMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.31, ALogP 2.67, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2ccc(C#N)nc2)c2c(N)ncnc21
InChIKey: UMZSNSKPDRINJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 279.31, ALogP 1.92, HBA 7, HBD 1, PSA 106.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: GZMVQSNFLJUEMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.35, ALogP 2.86, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc3nccnc3c2)c2c(N)ncnc21
InChIKey: AGEIBLLCZVGHLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 305.35, ALogP 2.6, HBA 7, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2cnc3nccnc3c2)c2c(N)ncnc21
InChIKey: OLYMWYHESNHWOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.33, ALogP 1.99, HBA 8, HBD 1, PSA 108.29, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3nc[nH]c(=O)c3c2)c2c(N)ncnc21
InChIKey: QVFCDPRQRUAFKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 321.34, ALogP 1.89, HBA 7, HBD 2, PSA 115.37, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N(C)C)ncn4-5)CC3)cccc2n1
InChIKey: CQARAGSWXSYCDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.62, ALogP 3.69, HBA 7, HBD 0, PSA 66.73, QED 0.42
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): COc1ccc2c(c1OC)N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: ZJAVHOMVDCMAMF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK by non-radiometric ADP-Glo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.37, ALogP 1.59, HBA 7, HBD 1, PSA 88.41, QED 0.91
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCNC1
InChIKey: MVFQHVQABARLKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.83, ALogP 2.43, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNCC1
InChIKey: WXCKXLFOEBUZDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.83, ALogP 2.43, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): CC(C)n1nc(-c2ccc(C=O)c(F)c2)c2c(N)ncnc21
InChIKey: CMUZPNXYCOKJJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 299.31, ALogP 2.61, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cc(F)c(C=O)c(F)c2)c2c(N)ncnc21
InChIKey: CNWAVQYSQHXMCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.3, ALogP 2.75, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc(C(N)=O)c(Cl)c2)c2c(N)ncnc21
InChIKey: NZELPIPZPVLYLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.78, ALogP 2.41, HBA 6, HBD 2, PSA 112.71, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)ncnc21
InChIKey: TVPWCFIAQIHELW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 320.36, ALogP 2.5, HBA 6, HBD 2, PSA 102.48, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(=O)ccc3c1)nn2C1CCCC1
InChIKey: DSVSJEPFPNNSGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.39, ALogP 3.03, HBA 6, HBD 2, PSA 102.48, QED 0.58
Compound (SMILES): CNC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: APQBIBMHRHYQIJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein as substrate
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 482.59, ALogP 3.35, HBA 7, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(N)=O)ncn4-5)CC3)cccc2n1
InChIKey: HLQJZFFWUXHYMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 468.56, ALogP 3.08, HBA 7, HBD 1, PSA 89.51, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCC1CCCNC1
InChIKey: TXZDVQGUIJKUMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.86, ALogP 2.82, HBA 7, HBD 3, PSA 101.88, QED 0.65
Compound (SMILES): CC(C)n1nc(-c2ccc(C#N)c(O)c2)c2c(N)ncnc21
InChIKey: DHYADLCEAXMYPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 294.32, ALogP 2.23, HBA 7, HBD 2, PSA 113.64, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIKey: VBUMOGXFBGYXDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): CC(=O)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: ILURHKUMGMVIKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.35, ALogP 2.86, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)sc1C=O
InChIKey: JFJRIADKVAOEDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 301.38, ALogP 2.84, HBA 7, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cccc(NS(C)(=O)=O)c2)c2c(N)ncnc21
InChIKey: SSVLAVRFVKSIND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 346.42, ALogP 2.03, HBA 7, HBD 2, PSA 115.79, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc3nc(N)ccc3c2)c2c(N)ncnc21
InChIKey: ZGBQFYGLPMXTSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 319.37, ALogP 2.79, HBA 7, HBD 2, PSA 108.53, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3nc(NN)ccc3c2)c2c(N)ncnc21
InChIKey: NRZFXYCLDSAYDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.39, ALogP 2.49, HBA 8, HBD 3, PSA 120.56, QED 0.39
Compound (SMILES): COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChIKey: FWYSMLBETOMXAG-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.56, ALogP 5.71, HBA 7, HBD 1, PSA 77.84, QED 0.38
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC(C)C)ncn4-5)CC3)cccc2n1
InChIKey: KPSUZBNHNICQLT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein as substrate
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 510.64, ALogP 4.12, HBA 7, HBD 1, PSA 75.52, QED 0.42
Compound (SMILES): Cc1cc(O)ccc1-c1nn(C(C)C)c2ncnc(N)c12
InChIKey: FAWGCSGOLCHXBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1OCc1ccccc1
InChIKey: AZHCLYPIUAUSQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 331.38, ALogP 3.49, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): Cc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1O
InChIKey: BTIKYUUNPGWLNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): COc1cc(F)c(-c2nn(C(C)C)c3ncnc(N)c23)cc1F
InChIKey: OUQOXXMJLDQZQC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.31, ALogP 2.94, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cc(F)c(O)cc2F)c2c(N)ncnc21
InChIKey: DYEJYFAQYRMVFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 305.29, ALogP 2.64, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: KOICAHGTHMWKIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(NS(C)(=O)=O)cc2)c2c(N)ncnc21
InChIKey: HMKCVXALDWCZFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.42, ALogP 2.03, HBA 7, HBD 2, PSA 115.79, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cccc(S(N)(=O)=O)c2)c2c(N)ncnc21
InChIKey: WDMOOFMBMGLZGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.39, ALogP 1.3, HBA 7, HBD 2, PSA 129.78, QED 0.74
Compound (SMILES): CC(C)n1nc(-c2ccc(S(N)(=O)=O)cc2)c2c(N)ncnc21
InChIKey: ZNAZTNSMMJFJLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 332.39, ALogP 1.3, HBA 7, HBD 2, PSA 129.78, QED 0.74
Compound (SMILES): CC(C)n1nc(-c2ccc3nccc(NC(=O)OC(C)(C)C)c3c2)c2c(N)ncnc21
InChIKey: XEFOGCQNLWUZGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.49, ALogP 4.55, HBA 8, HBD 2, PSA 120.84, QED 0.5
Compound (SMILES): CC(C)n1nc(-c2ccc3nccc(N)c3c2)c2c(N)ncnc21
InChIKey: GDPCGYDMVIPGLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 319.37, ALogP 2.79, HBA 7, HBD 2, PSA 108.53, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CC6)ncn4-5)CC3)cccc2n1
InChIKey: BSRXZCMRRHEYBS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein as substrate
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 508.63, ALogP 3.88, HBA 7, HBD 1, PSA 75.52, QED 0.43
Compound (SMILES): CCC(C)n1nc(-c2ccc(C)c(O)c2)c2c(N)ncnc21
InChIKey: YKDLGDBIORZVLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.36, ALogP 3.06, HBA 6, HBD 2, PSA 89.85, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2cccc(O)c2F)c2c(N)ncnc21
InChIKey: RXNGGTYNZUEFOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1F)nn2C1CCCC1
InChIKey: CHPHDLQQSCKHOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1O
InChIKey: BZYKWEQWEPHEQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 299.33, ALogP 2.37, HBA 7, HBD 2, PSA 99.08, QED 0.77
Compound (SMILES): CCn1nc(-c2ccc(OC)c(O)c2)c2c(N)ncnc21
InChIKey: QOYOSSAKTDDRJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 285.31, ALogP 1.81, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1O
InChIKey: KUUKOPMICNKRGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 299.33, ALogP 2.37, HBA 7, HBD 2, PSA 99.08, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21
InChIKey: WGYPOAXANMFHMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 381.47, ALogP 2.49, HBA 8, HBD 2, PSA 111.08, QED 0.72
Compound (SMILES): Cn1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21
InChIKey: IXPOSFVTGQUOAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 293.29, ALogP 1.72, HBA 7, HBD 1, PSA 99.83, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21
InChIKey: YRJGEWAWXXEJNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.34, ALogP 2.76, HBA 7, HBD 1, PSA 99.83, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3occc(=O)c3c1)nn2C1CCCC1
InChIKey: HFBMCRRHMRLGSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.38, ALogP 3.3, HBA 7, HBD 1, PSA 99.83, QED 0.6
Compound (SMILES): N#CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: YRRRHSNOXWKVDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 331.38, ALogP 3.63, HBA 6, HBD 3, PSA 102.31, QED 0.64
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIKey: NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Selectivity interaction (Enzymatic assay) EUB0000609a IGF1R
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 535.67, ALogP 5.2, HBA 8, HBD 4, PSA 119.58, QED 0.24
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Affinity Phenotypic Cellular interaction: (CellTiter-Glo assay (Promega, cell proliferation assay using HCT-116 cell line, 72 h incubation)) EUB0000612a TTK
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding constant for AURKB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: IACQCQDWSIQSRP-ZCFIWIBFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 reverse transcriptase by pre-steady state kinetics study
Measurement: Kd = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 447.17, ALogP 0.18, HBA 11, HBD 5, PSA 229.44, QED 0.32
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
InChIKey: DHDKYDLNUPJXFQ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.49, ALogP 3.69, HBA 5, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H]([C@](C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O
InChIKey: NSFFHOGKXHRQEW-AIHSUZKVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 1664.92
Compound (SMILES): Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: AMFDITJFBUXZQN-KUBHLMPHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP using inosine as substrate by xanthine oxidase coupled assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 265.27, ALogP -1.73, HBA 7, HBD 6, PSA 140.31, QED 0.38
Compound (SMILES): CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C
InChIKey: CXJCGSPAPOTTSF-VURMDHGXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 186.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 338.19, ALogP 3.48, HBA 5, HBD 1, PSA 81.04, QED 0.69
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: NMRWDFUZLLQSBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 514.22, ALogP 7.44, HBA 4, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: HMEYVGGHISAPJR-IAHYZSEUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 1549.2 nM (pChEMBL 5.809999942779541)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): Clc1ccc([C@@]23CCNC[C@@H]2C3)cc1Cl
InChIKey: OIRCMLIIRQJBKA-CABZTGNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
InChIKey: WLOHNSSYAXHWNR-DWIOZXRMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 835.09, ALogP 2.2, HBA 16, HBD 5, PSA 196.33, QED 0.14
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
InChIKey: PAJMKGZZBBTTOY-ZFORQUDYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.52, ALogP 3.58, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: GGQJXCQBBONZFX-IWVLMIASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.87, ALogP 0.22, HBA 9, HBD 6, PSA 181.62, QED 0.32
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl
InChIKey: NZDMFGKECODQRY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KNJKRQXCFJCQHC-IDRHMUJXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from mouse DOR expressed in HEK293 cells
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: IWBJJCOKGLUQIZ-HQKKAZOISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 536.8, ALogP 8.99, HBA 4, HBD 1, PSA 71.44, QED 0.21
Compound (SMILES): COc1ccc(Nc2nc(N/N=C/c3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: PPSIRBXGBCWYRP-ZVHZXABRSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 472.47, ALogP 4.43, HBA 11, HBD 4, PSA 159.72, QED 0.16
Compound (SMILES): Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PGXQNHGXDFCMOJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 265.28, ALogP 1.49, HBA 6, HBD 2, PSA 98.3, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
InChIKey: RUQMPILTACLXOK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 264.29, ALogP 2.09, HBA 5, HBD 2, PSA 85.41, QED 0.55
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding affinity to CAMK2A
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12
InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) using S3 as substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 244.23, ALogP 1.82, HBA 5, HBD 3, PSA 92.51, QED 0.64
Compound (SMILES): CN1CCCN=C1/C=C/c1cccc(O)c1
InChIKey: VRYKTHBAWRESFI-VOTSOKGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 216.28, ALogP 2.14, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): CC(C)n1nc(-c2ccc(O)cc2)c2c(N)ncnc21
InChIKey: KLQFKOVDEHUNHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 269.31, ALogP 2.36, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1O
InChIKey: ZTWYTYUOHYGWSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 241.25, ALogP 1.62, HBA 5, HBD 3, PSA 100.71, QED 0.6