lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
InChIKey: FQNKTJPBXAZUGC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.35, ALogP 3.17, HBA 4, HBD 2, PSA 77.84, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 337.41, ALogP 3.68, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): Clc1ccc2c(NCCCN3CCOCC3)ccnc2c1
InChIKey: YXFRGFRPDJRMHG-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 305.81, ALogP 3.02, HBA 4, HBD 1, PSA 37.39, QED 0.86
Compound (SMILES): CC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: PUOXMWOHHZDZBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 467.57, ALogP 4.19, HBA 7, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): CO/N=C(\C)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: QUHVYHRTOAXCMZ-RUMWWMSVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.62, ALogP 4.36, HBA 8, HBD 0, PSA 68.01, QED 0.29
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnc(C)n4-5)CC3)cccc2n1
InChIKey: LMIGPJJYYRXPJA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 321.34, ALogP 1.89, HBA 7, HBD 2, PSA 115.37, QED 0.58
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1ccccc1
InChIKey: KZWVAKKUDLOWKU-VCHYOVAHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.29, ALogP 2.56, HBA 4, HBD 1, PSA 71.67, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N(C)C)ncn4-5)CC3)cccc2n1
InChIKey: CQARAGSWXSYCDN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.62, ALogP 3.69, HBA 7, HBD 0, PSA 66.73, QED 0.42
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C#N)ncn4-5)CC3)cccc2n1
InChIKey: YXCVIEZEXGTOJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.55, ALogP 3.86, HBA 7, HBD 0, PSA 70.21, QED 0.47
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: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Kd = 0.2042 nM (pChEMBL 9.6899995803833)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 572.56, ALogP 5.71, HBA 7, HBD 1, PSA 77.84, QED 0.38
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: QDAPWMKWLVMBBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.77, ALogP 3.92, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC(C)C)ncn4-5)CC3)cccc2n1
InChIKey: KPSUZBNHNICQLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.64, ALogP 4.12, HBA 7, HBD 1, PSA 75.52, QED 0.42
Compound (SMILES): CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
InChIKey: BJQHLKABXJIVAM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.56, ALogP 6.43, HBA 4, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): O=P(O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
InChIKey: UPHPWXPNZIOZJL-XCMZKKERSA-N
Target: Phosphate system positive regulatory protein PHO81 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P17442
Assay: Inhibition of Saccharomyces cerevisiae Pho81-MD-dependent Pho80-Pho85 activity after 10 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 740.01, ALogP -3.02, HBA 14, HBD 13, PSA 447.09, QED 0.08
Compound (SMILES): Cc1cc(O)ccc1-c1nn(C(C)C)c2ncnc(N)c12
InChIKey: FAWGCSGOLCHXBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.63, ALogP 3.88, HBA 7, HBD 1, PSA 75.52, QED 0.43
Compound (SMILES): CC(=O)c1c(O)cc(O)c(C/C=C(\C)CCC=C(C)C)c1O
InChIKey: RCOXTTLIGHDQHU-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect Sf21 cells assessed as inhibition of conversion of arachidonic acid to PGE2 preincubated for 15 mins before substrate addition measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.39, ALogP 4.24, HBA 4, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): CCC(C)n1nc(-c2ccc(C)c(O)c2)c2c(N)ncnc21
InChIKey: YKDLGDBIORZVLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 381.47, ALogP 2.49, HBA 8, HBD 2, PSA 111.08, QED 0.72
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)c12
InChIKey: UTSMKWBXJSXTKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.45, ALogP 4.52, HBA 5, HBD 3, PSA 109.58, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21
InChIKey: IXPOSFVTGQUOAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal NanoLuc-fused full length intact GSK3B (unknown origin) transfected in HEK293T cells incubated for 2 hrs in presence of tracer K8 by NanoBRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 331.38, ALogP 3.63, HBA 6, HBD 3, PSA 102.31, QED 0.64
Compound (SMILES): CN(C)c1ccc2c(-c3ccccc3)c3ccc(N(C)C)cc3[o+]c2c1
InChIKey: NGSXFKKYKWBNPO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.45, ALogP 5.67, HBA 2, HBD 0, PSA 17.78, QED 0.35
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIKey: NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Selectivity interaction (Enzymatic assay) EUB0000609a CLK1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 535.67, ALogP 5.2, HBA 8, HBD 4, PSA 119.58, QED 0.24
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2
InChIKey: KNWVMRVOBAFFMH-HNNXBMFYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BTCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 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: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CCCC[N+](CCCC)(CCCC)CCCC
InChIKey: DZLFLBLQUQXARW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (electrogenicity) in Xenopus laevis oocytes
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 242.47, ALogP 5, HBA 0, HBD 0, PSA 0, QED 0.42
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
InChIKey: KSWHNTPMGZKIOB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA I215A mutant expressed in Escherichia coli BL21(DE3) pLysS cells assessed as enzyme-inhibitor complex by UV-vis spectrophotometric analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 284.4, ALogP 5.62, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCCOP(=O)(O)O
InChIKey: GZQWGEFAYHQQKX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 323.13, ALogP -0.8, HBA 6, HBD 5, PSA 174.06, QED 0.16
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
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: Inhibition of HIV1 LAI reverse transcriptase wild type in presence of 5 mM ATP by heteropolymeric DNA polymerase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 1664.92
Compound (SMILES): N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
InChIKey: NYPYHUZRZVSYKL-ZETCQYMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.98, ALogP 1.56, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Cl
InChIKey: RBQXEHDSKLSKLJ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed 5-BrdUMP dehalogenation by absorbance analysis in absence of CH2-H4-folate
Measurement: Ki = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 342.63, ALogP -1.05, HBA 7, HBD 4, PSA 151.08, QED 0.51
Compound (SMILES): CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C
InChIKey: CXJCGSPAPOTTSF-VURMDHGXSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.19, ALogP 3.48, HBA 5, HBD 1, PSA 81.04, QED 0.69
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: CJPLMXOWZZCYHJ-QHCPKHFHSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 504.38, ALogP 6.08, HBA 6, HBD 1, PSA 85.84, QED 0.29
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: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
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): CN(C)CCCN(C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1
InChIKey: LWWQYOWAPGRPRH-NDEPHWFRSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human MDM4 assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 629.64, ALogP 7.15, HBA 5, HBD 1, PSA 60.4, QED 0.18
Compound (SMILES): Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1
InChIKey: VURKRJGMSKJIQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 179.14, ALogP -1.41, HBA 5, HBD 3, PSA 117.52, QED 0.46
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: Agonist activity at PPARgamma (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortex measured after 30 mins
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET mediated norepinephrine uptake
Measurement: IC50 = 3861 nM (pChEMBL 5.409999847412109)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
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: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 835.09, ALogP 2.2, HBA 16, HBD 5, PSA 196.33, QED 0.14