lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)c1Cc1ccc(F)cc1
InChIKey: ANRVJQZMCWCTRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.35, ALogP 5.11, HBA 3, HBD 0, PSA 41.61, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2Cl)c(C)c1Cc1ccc(F)cc1
InChIKey: MQQBJQWLIILIBT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 339.8, ALogP 4.74, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(F)cc1
InChIKey: NZJFTKHALUDEJG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.77, ALogP 4.95, HBA 4, HBD 0, PSA 50.84, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1-c1ccc(F)cc1
InChIKey: PEIRPJCUYQRMEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 325.77, ALogP 4.82, HBA 3, HBD 0, PSA 41.61, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(F)cc1
InChIKey: CUFOUBWWDMDBOO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.83, ALogP 4.94, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1C(O)c1ccc(F)cc1
InChIKey: BXNHDJGRDAQOBY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.8, ALogP 4.24, HBA 4, HBD 1, PSA 61.84, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccccc1C(N)=O
InChIKey: OSJROZNFBVPGFC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1cccc(C(N)=O)c1
InChIKey: IFGMYGAMCFVJHX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(N)=O)cc1
InChIKey: CKVDWHPYDSGXOE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIKey: JGFSAEQPUVZUQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.86, ALogP 3.96, HBA 4, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIKey: VIEBGHIBCUYPNE-VWNXMTODSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.98, ALogP 5.82, HBA 2, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N(C)C)cc1
InChIKey: IAPIKKTVKAJTMM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.89, ALogP 4.31, HBA 4, HBD 0, PSA 61.92, QED 0.66
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCCO)cc1
InChIKey: XRAZUBLICLLKJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.89, ALogP 3.33, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: JJIMFZACOOJEFI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.9, ALogP 4.28, HBA 6, HBD 0, PSA 80.38, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)nc1
InChIKey: ASDXIYXXKOHKBW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.82, ALogP 4.16, HBA 6, HBD 1, PSA 92.83, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(NC(=O)C(C)(C)C)cn1
InChIKey: LIUZXHGDAOUZLO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.9, ALogP 5.19, HBA 6, HBD 1, PSA 92.83, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cn1
InChIKey: FLZCQJTYQLNSBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.82, ALogP 4.16, HBA 6, HBD 1, PSA 92.83, QED 0.73
Compound (SMILES): O=C(c1cccn2ccnc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: USTBGZUJKCBYAR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: YGCPMTVIAJZRNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.25, ALogP 2.69, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc4ccccc34)ccn12
InChIKey: QWHPGKXSNCLNSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 360.42, ALogP 2.53, HBA 6, HBD 0, PSA 51.77, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccccc3F)ccn12
InChIKey: SUDUTFLXOYBDFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.35, ALogP 1.52, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(F)c3)ccn12
InChIKey: URLLKDURBUJMEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 328.35, ALogP 1.52, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(F)cc3)ccn12
InChIKey: KOFJXLFVCMNTSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 328.35, ALogP 1.52, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3)ccn12
InChIKey: FQPKUBYUHINQBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 344.8, ALogP 2.03, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(Cl)cc3)ccn12
InChIKey: BOILDBASEKUBPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 344.8, ALogP 2.03, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1ccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NIKZHXWCQGUKKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.38, ALogP 1.69, HBA 6, HBD 0, PSA 51.77, QED 0.74
Compound (SMILES): Cc1cccc(Cn2ccn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: VIIPRIGPMMNKHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 1.69, HBA 6, HBD 0, PSA 51.77, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(C(F)(F)F)c3)ccn12
InChIKey: QRXNLIGZNSTYED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 378.35, ALogP 2.4, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(Cl)c(Cl)c3)ccn12
InChIKey: WUDSDJMJLCBDLN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 379.25, ALogP 2.69, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(F)c(Cl)c3)ccn12
InChIKey: BVGKBKHOLCLQFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 362.79, ALogP 2.17, HBA 6, HBD 0, PSA 51.77, QED 0.72
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: SHFNZWGTTMHHKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 392.38, ALogP 2.71, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): Cc1cn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: SQIHDUNGUKRZME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.27, ALogP 3, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): Cc1c(Cn2c(C)cn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: UOYCMRSNQQOELB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.41, ALogP 3.02, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): CCc1cn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: ZHTQEYBVQUWXBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.44, ALogP 3.27, HBA 6, HBD 0, PSA 51.77, QED 0.65
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)c3ccccc3n12
InChIKey: MVKZSBQFBOMMRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.31, ALogP 3.84, HBA 6, HBD 0, PSA 51.77, QED 0.5
Compound (SMILES): Cc1c(C)n2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: DCNAOEZNPKEETM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.3, ALogP 3.3, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2c(C)c(C)n3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: OPPWXPBWFXJSQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.44, ALogP 3.32, HBA 6, HBD 0, PSA 51.77, QED 0.65
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc4ccccc34)c3ccccc3n12
InChIKey: SNCCTCHDKTWTRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.48, ALogP 3.69, HBA 6, HBD 0, PSA 51.77, QED 0.46
Compound (SMILES): Cc1c(Cn2c3ccccc3n3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: FAIJIDJLCPUEEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.44, ALogP 3.86, HBA 6, HBD 0, PSA 51.77, QED 0.48
Compound (SMILES): O=c1c(F)c(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: UMOMABKQZQXMHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.24, ALogP 2.83, HBA 6, HBD 0, PSA 51.77, QED 0.68
Compound (SMILES): O=c1nc(N2CCOCC2)cc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: KPEHNRYQSSGARF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.25, ALogP 2.69, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): Cc1c(Cn2ccn3c(=O)nc(N4CCOCC4)cc23)cccc1C(F)(F)F
InChIKey: CPOSSPYZTUNDSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 392.38, ALogP 2.71, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): CC1CN(c2cc(=O)n3ccn(Cc4cccc(Cl)c4Cl)c3n2)CCO1
InChIKey: JDQCHVPEXLIUAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.27, ALogP 3.08, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): CC1(C)CN(c2cc(=O)n3ccn(Cc4cccc(Cl)c4Cl)c3n2)CCO1
InChIKey: DLFJDTZVMJKBQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.3, ALogP 3.47, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCOC(C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCO[C@@H](C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCO[C@H](C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): O=c1cc(N2CCOC(CO)C2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: PCCNUJFGAYAVOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.27, ALogP 2.05, HBA 7, HBD 1, PSA 72, QED 0.71
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(C4=CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: JLRLJOUKICPOHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 389.38, ALogP 3.68, HBA 5, HBD 0, PSA 48.53, QED 0.69
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(C4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: UAYQMCWGQUVLNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 391.39, ALogP 3.77, HBA 5, HBD 0, PSA 48.53, QED 0.68
Compound (SMILES): O=c1cc(N2CCSCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: KVJAJXLSHRNNLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.32, ALogP 3.4, HBA 6, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): Cc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: ITCJJNJMYCQGTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.53, ALogP 4.89, HBA 5, HBD 1, PSA 41.8, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: ZLEXMGDSSQQDGN-REZTVBANSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.28, ALogP 1.91, HBA 6, HBD 1, PSA 78.38, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccncc1
InChIKey: XBMCOYHOYXSRDF-LZYBPNLTSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.69, ALogP 2.2, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: IGNJYQFJDSQAGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase Lys103Asn mutant
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 352.38, ALogP 2.99, HBA 7, HBD 4, PSA 106.84, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc2cn[nH]c12
InChIKey: MHIPWILNUUYQRN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of C-terminal His-tagged full length human ACC2 expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.5, ALogP 3.46, HBA 6, HBD 1, PSA 93.11, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)nc(NC2CCCCC2)[nH]1
InChIKey: WLKHCNMIVBLWRL-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 269.35, ALogP 3.18, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1
InChIKey: FAIHBCXQSBIRIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.34, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)NO
InChIKey: DLMFHCAVVCMQKD-BQYQJAHWSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.45, ALogP 1.11, HBA 6, HBD 2, PSA 102.84, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC2)cc1
InChIKey: UPIWQKZYNWDFBS-BJMVGYQFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)CC1
InChIKey: ZGAUTSMGIROLQJ-MDZDMXLPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1)NO
InChIKey: VCSWVYSDADYKCT-BQYQJAHWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.34, ALogP 2.15, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)cc1
InChIKey: WFTGONGCXPFUHR-BJMVGYQFSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(/C=C/c1nc2ccccc2o1)NO
InChIKey: OVZSMRXHKVRXFD-AATRIKPKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 204.19, ALogP 1.35, HBA 4, HBD 2, PSA 75.36, QED 0.44
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CSNK2A1/2B expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate after 15 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): O=C1CCCc2c1c1c(n2CCc2ccccc2)-c2ccccc2C1=O
InChIKey: SOUZORJPTHGIJA-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CSNK2A1/2B expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate after 15 mins by scintillation counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 341.41, ALogP 4.46, HBA 3, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): CC(c1ccccc1)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DYAPKGQWHOOVHZ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CSNK2A1/2B expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate after 15 mins by scintillation counting
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.41, ALogP 4.83, HBA 3, HBD 0, PSA 39.07, QED 0.52
Compound (SMILES): O=C1CCCc2c1c1c(n2-c2ccccc2)-c2ccccc2C1=O
InChIKey: FJLBSEXBGWXECU-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CSNK2A1/2B expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate after 15 mins by scintillation counting
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 313.36, ALogP 4.21, HBA 3, HBD 0, PSA 39.07, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YTKHAHHJHBKCSP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1
InChIKey: ABOMOADQIGPATC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 575.49, ALogP 1.95, HBA 9, HBD 1, PSA 111.96, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(C#N)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: JZTGIORHYWJCNQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 521.61, ALogP 1.06, HBA 10, HBD 1, PSA 135.75, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: HLDCXWKYXYQREF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 531.04, ALogP 1.84, HBA 9, HBD 1, PSA 111.96, QED 0.42
Compound (SMILES): NC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: MIESYUCSFJPEFW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 363.38, ALogP 1.21, HBA 7, HBD 2, PSA 114.43, QED 0.57
Compound (SMILES): CNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: MANMLCIYGOEBFM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.41, ALogP 1.47, HBA 7, HBD 2, PSA 100.44, QED 0.56
Compound (SMILES): CCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: HFPMUAILHNYPFP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.44, ALogP 1.86, HBA 7, HBD 2, PSA 100.44, QED 0.55
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: YUVFYCPOFNWZOH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 476.54, ALogP 1.17, HBA 9, HBD 2, PSA 112.91, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: GOKBGUCIHYFXGK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.53, ALogP 1.79, HBA 8, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): CN(C)CCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: PKDDPYVEJSWSNT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 434.5, ALogP 1.4, HBA 8, HBD 2, PSA 103.68, QED 0.47
Compound (SMILES): COCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: PNPYFYJDTOFOGB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.46, ALogP 1.49, HBA 8, HBD 2, PSA 109.67, QED 0.45
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: NVUXGYQVPVQMTL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.49, ALogP 1.88, HBA 8, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): O=c1cc(-c2cccnc2)nc(NC2CCCCC2)[nH]1
InChIKey: VWZSKQQOBPFEAE-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 270.34, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1
InChIKey: FAIHBCXQSBIRIL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 270.34, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): Nc1nccc(-c2cc(=O)[nH]c(NC3CCCCC3)n2)n1
InChIKey: LBOLNNQCHMYCBS-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 286.34, ALogP 1.55, HBA 6, HBD 3, PSA 109.58, QED 0.79
Compound (SMILES): O=c1cc(-c2cn[nH]c2)nc(NC2CCCCC2)[nH]1
InChIKey: OXLGLPLOEDVSMI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 259.31, ALogP 1.9, HBA 4, HBD 3, PSA 86.46, QED 0.79
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)nc(NC2CCCCC2)[nH]1
InChIKey: FBMDWCPAOQHGQR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 309.37, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.69
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)[nH]1
InChIKey: GEPQNEVMDIEFEL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki < 0.07 nM (pChEMBL 10.154999732971191)
Descriptors: MW 309.37, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.69
Compound (SMILES): O=c1nc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)[nH]1
InChIKey: KIKJFRFHYBSNPJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 310.36, ALogP 2.45, HBA 5, HBD 3, PSA 99.35, QED 0.69
Compound (SMILES): O=c1nc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)[nH]1
InChIKey: DKSZNXWJVSIVOV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 309.37, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.69
Compound (SMILES): O=c1cc(NC2CCCCC2)cc(-c2c[nH]c3ncccc23)[nH]1
InChIKey: CNWANCPVTDLVLN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 308.38, ALogP 3.66, HBA 3, HBD 3, PSA 73.57, QED 0.69
Compound (SMILES): Oc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)c1
InChIKey: ADECSWVEJCTSPO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 308.38, ALogP 4.08, HBA 4, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): CN(c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1)C1CCCCC1
InChIKey: PEKZPFKQOUSXOP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 323.4, ALogP 3.08, HBA 4, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(Nc2ccccc2)[nH]1
InChIKey: GPFUVRPYGUPQEN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 303.33, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NCc2ccccc2)[nH]1
InChIKey: LBQYEFVUBRVLEX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki < 0.07 nM (pChEMBL 10.154999732971191)
Descriptors: MW 317.35, ALogP 2.93, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): COCCN(CCOC)c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1
InChIKey: UXJHAZJZRAYWTH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 343.39, ALogP 1.41, HBA 6, HBD 2, PSA 96.13, QED 0.64
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(N2CCOCC2)[nH]1
InChIKey: FRDFKOJJHUCJPP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 297.32, ALogP 1.15, HBA 5, HBD 2, PSA 86.9, QED 0.74
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)[nH]1
InChIKey: JRYZKNITVQQTFF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 311.35, ALogP 1.9, HBA 5, HBD 3, PSA 95.69, QED 0.69
Compound (SMILES): CN1CCC(Nc2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1
InChIKey: QYXQYZTXEISTSA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 324.39, ALogP 1.82, HBA 5, HBD 3, PSA 89.7, QED 0.68
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(-c2ccccc2)[nH]1
InChIKey: JFHNNMSJFADNFU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(N2CCC(O)CC2)[nH]1
InChIKey: RADFZEITDDLVOJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 311.35, ALogP 1.27, HBA 5, HBD 3, PSA 97.9, QED 0.66
Compound (SMILES): COC1CCN(c2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1
InChIKey: QHAATMMXBJGPGW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 325.37, ALogP 1.93, HBA 5, HBD 2, PSA 86.9, QED 0.77
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NC(c2ccccc2)c2ccccc2)[nH]1
InChIKey: PYFRXHHNFQUUFS-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.45, ALogP 4.51, HBA 4, HBD 3, PSA 86.46, QED 0.41
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of human CSNK2A1/2B by non-radiometric capillary electrophoresis method in presence of cosubstrate ATP
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)nc(NC2CCCCC2)[nH]1
InChIKey: WLKHCNMIVBLWRL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 269.35, ALogP 3.18, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)[nH]1
InChIKey: GEPQNEVMDIEFEL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.37, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.69