lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccc4)cc3N)c2cc1OC
InChIKey: KITSNVGNUPPLNV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 347.38, ALogP 3.08, HBA 7, HBD 1, PSA 88.08, QED 0.61
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccc(C)cc4)cc3N)c2cc1OC
InChIKey: HOWAWXNZKZCZFE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 361.41, ALogP 3.39, HBA 7, HBD 1, PSA 88.08, QED 0.6
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccc(Cl)cc4)cc3N)c2cc1OC
InChIKey: PNNBDOVCBCZVDA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.82, ALogP 3.74, HBA 7, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): COc1cc2ncnc(-n3ncc(-c4ccccn4)c3N)c2cc1OC
InChIKey: KTMJDHFTRVMDPG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 348.37, ALogP 2.48, HBA 8, HBD 1, PSA 100.97, QED 0.6
Compound (SMILES): COc1cc2ncnc(-n3nc(N)nc3N)c2cc1OC
InChIKey: ZUXNPOQHRFMAAE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 287.28, ALogP 0.39, HBA 9, HBD 2, PSA 126.99, QED 0.71
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCc1ccccc1
InChIKey: LPDBLXWEGVSHTQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.45, ALogP 3.44, HBA 9, HBD 1, PSA 113.86, QED 0.44
Compound (SMILES): CN1CCCN(c2ccc(CO)cc2)CC1
InChIKey: DZPOSPVFLJMLQF-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 194000 nM (pChEMBL 3.7100000381469727)
Descriptors: MW 220.32, ALogP 1.32, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): CN1CCCN(Cc2ccc(CN)cc2)CC1
InChIKey: AQLZGQUKWNQYPH-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 132000 nM (pChEMBL 3.880000114440918)
Descriptors: MW 233.36, ALogP 1.28, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): O=C(N1CCCCCC1)N1CCNCC1
InChIKey: JUXPKLBIQOHCHE-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 > 300000 nM (pChEMBL 3.5230000019073486)
Descriptors: MW 211.31, ALogP 0.89, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Nc1cc(C(F)(F)F)ncn1
InChIKey: FIAIKJQZLXLGCR-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 > 300000 nM (pChEMBL 3.5230000019073486)
Descriptors: MW 163.1, ALogP 1.08, HBA 3, HBD 1, PSA 51.8, QED 0.62
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: IIMLRXWOOMSOGC-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 280.42, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1
InChIKey: RUMNLISNJUOLGY-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.56, ALogP 3.24, HBA 4, HBD 0, PSA 12.96, QED 0.81
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1
InChIKey: FAYIZHYBIYZTTN-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.45, ALogP 3.28, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1
InChIKey: QAFOZBNBHRNTBF-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 310.44, ALogP 3.5, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: UOORKYNXIMCPRQ-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.41, ALogP 4.51, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(C(=O)N4CCCN(C)CC4)cc3)cc2)CC1
InChIKey: OMKDQAGNWSHGET-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.6, ALogP 3.27, HBA 4, HBD 0, PSA 30.03, QED 0.76
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)cc2)CC1
InChIKey: TWFFUNAOPDQCSB-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.62, ALogP 3.63, HBA 4, HBD 0, PSA 12.96, QED 0.75
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)cc3C#N)cc2)CC1
InChIKey: MJTWJYMXCDQAOT-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 431.63, ALogP 3.5, HBA 5, HBD 0, PSA 36.75, QED 0.72
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)c(F)c3F)cc2)CC1
InChIKey: MRNZJSWWGMFFPS-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 442.6, ALogP 3.91, HBA 4, HBD 0, PSA 12.96, QED 0.7
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)cc3C#N)c(F)c2)CC1
InChIKey: IIVUZDODNKDQAS-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.62, ALogP 3.64, HBA 5, HBD 0, PSA 36.75, QED 0.7
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)c(Cl)c3)cc2)CC1
InChIKey: FHQNFMXCPJYSPV-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 441.06, ALogP 4.28, HBA 4, HBD 0, PSA 12.96, QED 0.69
Compound (SMILES): COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1N
InChIKey: FVXUWXBHNYJLKU-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 329.31, ALogP 1.43, HBA 8, HBD 2, PSA 118.89, QED 0.41
Compound (SMILES): COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1Nc1ccccc1
InChIKey: ZTYNLYGPDIXWAQ-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.41, ALogP 3.59, HBA 8, HBD 2, PSA 104.9, QED 0.39
Compound (SMILES): COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1Nc1ccc(C)cc1
InChIKey: FCLFAWALTWFASK-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 419.44, ALogP 3.9, HBA 8, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1Nc1ccc(OC)cc1
InChIKey: RUGGARPHMZQQEO-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 435.44, ALogP 3.6, HBA 9, HBD 2, PSA 114.13, QED 0.36
Compound (SMILES): COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1Nc1ccc(Cl)c(Cl)c1
InChIKey: QEAMPRBYGQHTAE-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 474.3, ALogP 4.9, HBA 8, HBD 2, PSA 104.9, QED 0.32
Compound (SMILES): COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1NCc1ccc(OC)cc1
InChIKey: ZBKDKWJVGQKOCK-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449.46, ALogP 3.47, HBA 9, HBD 2, PSA 114.13, QED 0.34
Compound (SMILES): COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1N1CCCCC1
InChIKey: KFSCTBSLLZLSNB-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.43, ALogP 2.84, HBA 8, HBD 1, PSA 96.11, QED 0.53
Compound (SMILES): COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1NC1CCCCC1
InChIKey: ZOLGOJCVVCOTKC-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 411.46, ALogP 3.6, HBA 8, HBD 2, PSA 104.9, QED 0.5
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4o3)cc2)[nH]1)C(C)C
InChIKey: QKFUCROVTLGTAV-VOIOCNMVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 778.91, ALogP 6.97, HBA 9, HBD 4, PSA 187.78, QED 0.11
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1O
InChIKey: VEFGJNLPOQAAMR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.33, ALogP 1.57, HBA 9, HBD 2, PSA 124.86, QED 0.58
Compound (SMILES): COc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OCc1ccccc1
InChIKey: TZFYIMBTORPMBC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 425.45, ALogP 3.44, HBA 9, HBD 1, PSA 113.86, QED 0.44
Compound (SMILES): COc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1O
InChIKey: IUGHPTGRXONKJT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 335.33, ALogP 1.57, HBA 9, HBD 2, PSA 124.86, QED 0.58
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCN1CCOCC1
InChIKey: NGXYOBZREMHLHX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.51, ALogP 1.96, HBA 11, HBD 1, PSA 126.33, QED 0.39
Compound (SMILES): COc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OCCCN1CCOCC1
InChIKey: WOBNGAPCPQOALX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.51, ALogP 1.96, HBA 11, HBD 1, PSA 126.33, QED 0.39
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCN(C)C
InChIKey: GDXBQDOFAQJDGL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.48, ALogP 2.19, HBA 10, HBD 1, PSA 117.1, QED 0.43
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCN(C(C)C)C(C)C
InChIKey: SMKIYQJARBFROF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 462.56, ALogP 3.36, HBA 10, HBD 1, PSA 117.1, QED 0.4
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCN1CCCC1
InChIKey: ZPGWPGCXSHORDA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 432.49, ALogP 2.34, HBA 10, HBD 1, PSA 117.1, QED 0.47
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCN1CCCCC1
InChIKey: VXHADGLLQQCTNO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 446.52, ALogP 2.73, HBA 10, HBD 1, PSA 117.1, QED 0.46
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCN1CCC(C)CC1
InChIKey: HVQXPGRYUJBXPF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 460.54, ALogP 2.97, HBA 10, HBD 1, PSA 117.1, QED 0.44
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCN1CC(C)OC(C)C1
InChIKey: OVVVCCFJRNGOFS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.57, ALogP 2.74, HBA 11, HBD 1, PSA 126.33, QED 0.37
Compound (SMILES): COCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC
InChIKey: ZXNSGRMQSJUSGX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.41, ALogP 1.89, HBA 10, HBD 1, PSA 123.09, QED 0.47
Compound (SMILES): CCN(CC)C(=O)COc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC
InChIKey: XTOMALQBBUJVLC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.49, ALogP 2.11, HBA 10, HBD 1, PSA 134.17, QED 0.43
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)CN1C[C@@H](C)O[C@@H](C)C1
InChIKey: ZNVWSOUYDWFMGB-HDICACEKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 547.62, ALogP 1.86, HBA 12, HBD 2, PSA 155.43, QED 0.28
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OC(C)(C)C
InChIKey: RKPPZDOAWVJYLJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.54, ALogP 3.16, HBA 11, HBD 2, PSA 152.19, QED 0.35
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCCNC(=O)OC(C)(C)C
InChIKey: DCCZNCXKSZEOAT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.57, ALogP 3.55, HBA 11, HBD 2, PSA 152.19, QED 0.32
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCNC(=O)OC(C)(C)C
InChIKey: XXFHSURYGVPBNJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.51, ALogP 2.77, HBA 11, HBD 2, PSA 152.19, QED 0.38
Compound (SMILES): CCOC(=O)NCCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC
InChIKey: WQDNTDGJAFCZMM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.49, ALogP 2.38, HBA 11, HBD 2, PSA 152.19, QED 0.35
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OC(C)C
InChIKey: IJHWUYUPCVHLDZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.51, ALogP 2.77, HBA 11, HBD 2, PSA 152.19, QED 0.34
Compound (SMILES): COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1N1CCOCC1
InChIKey: VKNRDBPKLZRTOR-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.4, ALogP 1.69, HBA 9, HBD 1, PSA 105.34, QED 0.52
Compound (SMILES): COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1NC1CCCC1
InChIKey: SIOUFJAPAACDCJ-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 397.43, ALogP 3.21, HBA 8, HBD 2, PSA 104.9, QED 0.51
Compound (SMILES): CCCCOC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1NCc1ccc(OC)cc1
InChIKey: NZTDWHFUCHYGAK-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned media after 2 hrs by fluorescence microscopic analysis
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 491.54, ALogP 4.64, HBA 9, HBD 2, PSA 114.13, QED 0.2
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN(C)C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: LSBXHMXDRNRHST-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 490.56, ALogP 4.16, HBA 6, HBD 1, PSA 84.42, QED 0.41
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN(C)C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PMHFWKBSQDIPKJ-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 508.55, ALogP 4.3, HBA 6, HBD 1, PSA 84.42, QED 0.39
Compound (SMILES): CCN(CC)CC#Cc1ccnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc12
InChIKey: OBOTVRVJQHCNJH-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 536.6, ALogP 5.08, HBA 6, HBD 1, PSA 84.42, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN(C)CCO)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MQFMOGXEFVZESV-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 538.58, ALogP 3.66, HBA 7, HBD 2, PSA 104.65, QED 0.33
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN(C4CCCCC4)C4CCCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JUYHMCYSYOGUDB-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 > 100 nM (pChEMBL 7)
Descriptors: MW 644.79, ALogP 7.7, HBA 6, HBD 1, PSA 84.42, QED 0.2
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN4CCCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RUQMDKFNEKYZSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 548.62, ALogP 5.22, HBA 6, HBD 1, PSA 84.42, QED 0.33
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN4CCC(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ISKNCFCJWNFKOI-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 562.64, ALogP 5.47, HBA 6, HBD 1, PSA 84.42, QED 0.31
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN4CCCCC4C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MAYAWDJAGLJSLO-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 562.64, ALogP 5.61, HBA 6, HBD 1, PSA 84.42, QED 0.31
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ZTUKXMAIBSPUIE-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 550.59, ALogP 4.07, HBA 7, HBD 1, PSA 93.65, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(CC#Cc2ccnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)CC1
InChIKey: YLOHWEBOWAAUCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) assessed as suppression of ULight-4E-BP1 substrate phosphorylation incubated for 1 hr by lance ultra assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 621.67, ALogP 4.51, HBA 8, HBD 1, PSA 113.96, QED 0.3
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BBRINJUWZRLWKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) assessed as suppression of ULight-4E-BP1 substrate phosphorylation incubated for 1 hr by lance ultra assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 627.69, ALogP 3.31, HBA 8, HBD 1, PSA 121.8, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: PSEOWXHNKGQICS-RBUKOAKNSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 382.5, ALogP 4.56, HBA 4, HBD 0, PSA 51.13, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1
InChIKey: IVKPOWOYIHXNNT-VQTJNVASSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.48, ALogP 4.55, HBA 3, HBD 0, PSA 41.9, QED 0.59
Compound (SMILES): COc1cccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)c1
InChIKey: WVPCVWOHHQKWEM-VQTJNVASSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.48, ALogP 4.55, HBA 3, HBD 0, PSA 41.9, QED 0.59
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)CC2)cc1OC
InChIKey: XHEHWMDYAPYQSO-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 3.75, HBA 4, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIKey: IPBKYRYKTIGBGW-RBUKOAKNSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.52, ALogP 4.78, HBA 4, HBD 0, PSA 51.13, QED 0.7
Compound (SMILES): COc1ccc(-c2nn(C3CCCCCC3)c(=O)c3ccccc23)cc1OC
InChIKey: WYJKZBZFPAASPV-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 4.98, HBA 5, HBD 0, PSA 53.35, QED 0.6
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIKey: LQUSZPOBAPKYNT-LSDHHAIUSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.43, ALogP 3.46, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn(C)n2)cc1
InChIKey: OKHIBGYAOMMETC-URLMMPGGSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 598.75, ALogP 5.98, HBA 9, HBD 0, PSA 103.96, QED 0.15
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnnn2C)cc1
InChIKey: ARSHVDLLDUTOKJ-URLMMPGGSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.75, ALogP 5.98, HBA 9, HBD 0, PSA 103.96, QED 0.15
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-n2ccnc2)cc1
InChIKey: FLCHWTIQFVHCMK-IOWSJCHKSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 582.75, ALogP 6.97, HBA 7, HBD 0, PSA 78.18, QED 0.14
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCn1cnc2ncncc21
InChIKey: FZHQFKLHOFLUQF-LOSJGSFVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.68, ALogP 5.55, HBA 8, HBD 0, PSA 94.73, QED 0.2
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCCc1ccccc1
InChIKey: OMBWXFIZADXIQW-URLMMPGGSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 514.71, ALogP 7.34, HBA 4, HBD 0, PSA 51.13, QED 0.19
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(C(=O)O)cc1
InChIKey: NZTAZJDYGSXAMS-WUFINQPMSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 560.69, ALogP 6.48, HBA 6, HBD 1, PSA 97.66, QED 0.19
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)cc12
InChIKey: YJEWWDKIRUDLFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 269.27, ALogP 3.34, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)cc12
InChIKey: RJVXWJADDFXFIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 265.31, ALogP 3.51, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12
InChIKey: GXNFWDRMXAHNFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 308.38, ALogP 3.27, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cc2c(Cl)cccc12
InChIKey: PSAPXCDMAWQOJF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 323.7, ALogP 4.87, HBA 1, HBD 1, PSA 32.86, QED 0.68
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(Cl)cccc3c(=O)[nH]2)cc1
InChIKey: LWWSXSBZBWFWOR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 312.8, ALogP 3.91, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(F)cccc3c(=O)[nH]2)cc1
InChIKey: RNACJATVMVJMRP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 296.35, ALogP 3.4, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): CN(C)Cc1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1
InChIKey: HBXVMXCXZVJWOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS in DLD1-Wnt-Luc cells after 20 to 22 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 3.26, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12
InChIKey: AUNVTZZLENFGSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 292.38, ALogP 3.57, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: XSLBJAWWMSEALX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.42, ALogP 3.34, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)cc12
InChIKey: RDAGLFLFHKNHGG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.46, ALogP 3.25, HBA 3, HBD 1, PSA 39.34, QED 0.79
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc12
InChIKey: ZAVBKFISCRSHAT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.52, ALogP 4.03, HBA 3, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CC(N(C)C)C4)cc3)cc12
InChIKey: JLOUFGFIGANPBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 347.46, ALogP 3.25, HBA 3, HBD 1, PSA 39.34, QED 0.79
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12
InChIKey: ZZCWXOKQTXSKMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant TNKS PARP domain assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1.5 hrs by plate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 333.44, ALogP 2.91, HBA 3, HBD 2, PSA 48.13, QED 0.77
Compound (SMILES): N=C(N)NC(=N)N/C(=N/O)c1nonc1N
InChIKey: QDFLGWBZRQJVTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Antagonist activity at human BTK-PH domain (2 to 170 residues) assessed as reduction in PI(3,4,5)P3/BTK-PH interaction after 30 mins by competitive SPR analysis
Measurement: IC50 = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 227.19, ALogP -2.2, HBA 8, HBD 7, PSA 195.31, QED 0.12
Compound (SMILES): N=C(N/C(=N/O)c1nonc1N)c1ccccc1
InChIKey: HJSCTTBVVQYFAJ-UHFFFAOYSA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Mus musculus
UniProt: O08967
Assay: Antagonist activity at mouse GRP1-PH domain (1 to 127 residues) assessed as reduction in PI(3,4,5)P3/GRP1-PH interaction after 30 mins by competitive SPR analysis
Measurement: IC50 = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 246.23, ALogP 0.4, HBA 7, HBD 4, PSA 133.41, QED 0.26
Compound (SMILES): N=C(N/C(=N/O)c1nonc1N)c1ccccc1N
InChIKey: YTZSEUAWBCUYCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Antagonist activity at human BTK-PH domain (2 to 170 residues) assessed as reduction in PI(3,4,5)P3/BTK-PH interaction after 30 mins by competitive SPR analysis
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 261.25, ALogP -0.02, HBA 8, HBD 5, PSA 159.43, QED 0.17
Compound (SMILES): N=C(N/C(=N/O)c1nonc1N)N1CCCN=C1N
InChIKey: XZALCVQZUCMEJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Antagonist activity at human BTK-PH domain (2 to 170 residues) assessed as reduction in PI(3,4,5)P3/BTK-PH interaction after 30 mins by competitive SPR analysis
Measurement: IC50 = 46510 nM (pChEMBL 4.329999923706055)
Descriptors: MW 267.25, ALogP -1.67, HBA 9, HBD 5, PSA 175.03, QED 0.17
Compound (SMILES): N=C(N/C(=N/O)c1nonc1N)c1ccccc1Br
InChIKey: HDYLCWNDSFRJJQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Antagonist activity at human AKT1-PH domain (1 to 121 residues) assessed as reduction of AKT1-PH interaction with PC/PE/PS/PI(3,4,5)P3 after 30 mins by competitive SPR analysis
Measurement: IC50 = 16350 nM (pChEMBL 4.789999961853027)
Descriptors: MW 325.13, ALogP 1.17, HBA 7, HBD 4, PSA 133.41, QED 0.28
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OCC(F)(F)F
InChIKey: MKCDZLJKLKVBFT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 518.46, ALogP 2.92, HBA 11, HBD 2, PSA 152.19, QED 0.32
Compound (SMILES): CCCCCCOC(=O)NCCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC
InChIKey: YGGWVVHHTCFQCL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 520.59, ALogP 3.94, HBA 11, HBD 2, PSA 152.19, QED 0.25
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)Oc1ccccc1
InChIKey: JYFYPDLISHEQPP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 512.53, ALogP 3.42, HBA 11, HBD 2, PSA 152.19, QED 0.28
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OCC(C)(C)C
InChIKey: IZZKOLHFIGOJEW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 506.57, ALogP 3.4, HBA 11, HBD 2, PSA 152.19, QED 0.32
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)C(F)(F)F
InChIKey: BZGLWWUEKRFOAK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 488.43, ALogP 2.31, HBA 10, HBD 2, PSA 142.96, QED 0.36
Compound (SMILES): C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Sc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1
InChIKey: NIJWIDGPMLHZQS-KDURUIRLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 565.72, ALogP 4.81, HBA 9, HBD 1, PSA 84.25, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2cccc(C(=O)NO)c2)cc1
InChIKey: GGOMUUCAQVUHPY-WOJGMQOQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.64, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): CN(/N=C/c1cccc(C(=O)NO)c1)C(=O)c1ccc(N(C)C)cc1
InChIKey: XGKPUBHBZZHFGK-XDHOZWIPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.98, HBA 5, HBD 2, PSA 85.24, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)NO)cc2)cc1
InChIKey: HHDICTUTXIOTBC-WOJGMQOQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 by fluorimetry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.36, ALogP 1.64, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): CN(/N=C/c1ccc(C(=O)NO)cc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: YOJNZHSNJLHVML-XDHOZWIPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 by fluorimetry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.38, ALogP 1.98, HBA 5, HBD 2, PSA 85.24, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: YBJMRJLHXVKOOB-XDHOZWIPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 by fluorimetry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.38, ALogP 2.03, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): C/C(=N\N(C)C(=O)c1ccc(N(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: JCTMSWPCFNKFGT-DEDYPNTBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 by fluorimetry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 354.41, ALogP 2.37, HBA 5, HBD 2, PSA 85.24, QED 0.49