lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: VSHURSPEQITHNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf9 cells assessed as inhibition of pRb Ser780 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.57, ALogP 4.33, HBA 7, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: AZXYPCBAGCXZPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf9 cells assessed as inhibition of pRb Ser780 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 1, PSA 101.8, QED 0.35
Compound (SMILES): O=c1ncn(Cc2ccccc2)c2nc(N3CCOCC3)sc12
InChIKey: OMCAJEKCFXIKMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.4, ALogP 1.74, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1cnc(=O)c2sc(N3CCOCC3)nc21
InChIKey: WNDQVPXIYCYJJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.42, ALogP 2.05, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CC(c1ccccc1)n1cnc(=O)c2sc(N3CCOCC3)nc21
InChIKey: GHFWZRSCUXYMRA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 342.42, ALogP 2.3, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=c1ncn(CCc2ccccc2)c2nc(N3CCOCC3)sc12
InChIKey: MHHMSRXSBYTHDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 342.42, ALogP 1.93, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=c1ncn(Cc2ccccc2Cl)c2nc(N3CCOCC3)sc12
InChIKey: UVMCCRMQKJPSRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.84, ALogP 2.39, HBA 7, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=c1ncn(Cc2ccsc2Cl)c2nc(N3CCOCC3)sc12
InChIKey: AJFNMVDOTHBCMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 368.87, ALogP 2.45, HBA 8, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): O=c1ncn(Cc2cccc(Cl)c2)c2nc(N3CCOCC3)sc12
InChIKey: QUUHPRPSVOBJKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 362.84, ALogP 2.39, HBA 7, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=c1ncn(Cc2cccc(Cl)c2Cl)c2nc(N3CCOCC3)sc12
InChIKey: VENFEBYOSUGVRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.29, ALogP 3.04, HBA 7, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1c(Cn2cnc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: IJMCSDQIRYISRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.42, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1Cn1cnc(=O)c2sc(N3CCOCC3)nc21
InChIKey: PNKWFEHWYHETBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.87, ALogP 2.7, HBA 7, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): Cc1c(Cn2c(C)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: REVHYTKYLAMCJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.45, ALogP 3.37, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(C)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: VGTBFMMMRGCJCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta by continuous TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 390.9, ALogP 3.01, HBA 7, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): CCc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: KOXJQSYGFJCMKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta by continuous TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.48, ALogP 3.63, HBA 7, HBD 0, PSA 60.25, QED 0.62
Compound (SMILES): Cc1c(Cn2c(C3CC3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: PXKXPHKDCJBQCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta by continuous TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 450.49, ALogP 3.94, HBA 7, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cc1c(Cn2c(-c3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: BDCNAXLMFQLTFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 486.52, ALogP 4.73, HBA 7, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): Cc1c(Cn2c(Cc3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: CBZBHZDGJXCOPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.55, ALogP 4.66, HBA 7, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): Cc1c(Cn2c(CO)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: QQGAYHWIOXRGNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.45, ALogP 2.56, HBA 8, HBD 1, PSA 80.48, QED 0.67
Compound (SMILES): Cc1c(Cn2c(CN)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: KHOQQKGARVDVPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 439.46, ALogP 2.52, HBA 8, HBD 1, PSA 86.27, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(CO)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: VCAGBYZINBCVJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta by continuous TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 406.9, ALogP 2.19, HBA 8, HBD 1, PSA 80.48, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(=O)[nH]c(=O)c2sc(N3CCOCC3)nc21
InChIKey: ATTUEJOKFCMKDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.87, ALogP 1.99, HBA 7, HBD 1, PSA 80.22, QED 0.74
Compound (SMILES): COc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIKey: NIOGVABEDZLBHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta by continuous TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 406.9, ALogP 2.71, HBA 8, HBD 0, PSA 69.48, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(S)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: MLIPKFCLXMDABS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.94, ALogP 2.99, HBA 8, HBD 1, PSA 60.25, QED 0.53
Compound (SMILES): CSc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIKey: RGUKHUUKCRHKOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.96, ALogP 3.42, HBA 8, HBD 0, PSA 60.25, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(SCC(=O)O)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: BAFZKCJTJOBLQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.97, ALogP 2.88, HBA 9, HBD 1, PSA 97.55, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(N)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: CKHPFLCGVWVXKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta by continuous TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 391.88, ALogP 2.28, HBA 8, HBD 1, PSA 86.27, QED 0.74
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JRNGHBUUFQDBPT-LAQRGFTBSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Tight binding inhibition of human TMPRSS11D expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate incubated for 15 mins prior to substrate addition measured for 30 mins by fluorimetric analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 646.78, ALogP -1.93, HBA 10, HBD 11, PSA 310.17, QED 0.03
Compound (SMILES): C[C@@H](Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-LLVKDONJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human alpha2C adrenoceptor expressed in CHO cells assessed as extracellular acidification measured after 4 mins by cytosensor microphysiometric analysis
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-NSHDSACASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human alpha2C adrenoceptor expressed in CHO cells assessed as extracellular acidification measured after 4 mins by cytosensor microphysiometric analysis
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: XDEFNAWAKYQBQY-UHFFFAOYSA-N
Target: Small ribosomal subunit protein eS27 (SINGLE PROTEIN), Homo sapiens
UniProt: P42677
Assay: Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 324.39, ALogP 2.59, HBA 6, HBD 4, PSA 129.85, QED 0.68
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-WOZUAGRISA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F
InChIKey: RWZBARRAYNKEQD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.27, ALogP 3.44, HBA 6, HBD 3, PSA 83.48, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3n2)CC1
InChIKey: OIFRMGWBMAWZFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by ADP accumulation based HTRF assay
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.56, ALogP 0.7, HBA 11, HBD 1, PSA 135.08, QED 0.49
Compound (SMILES): C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by ADP accumulation based HTRF assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn12
InChIKey: XZMAYWPLOYTTDT-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kbeta (p110beta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(=O)n(C(=O)c3cccs3)sc2n1
InChIKey: SRHVPBZHRXZPOR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 290.37, ALogP 2.82, HBA 6, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1
InChIKey: ZJLXSIPWULUCRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 517.72, ALogP 5.98, HBA 7, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: NXDGLRGDIKDWIF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 282.13, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1O
InChIKey: QCRAHGZZLAXPCG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H]3CCCc4cccc1c43)CC2
InChIKey: JLFMYEAXZNPWBK-REWPJTCUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 401.55, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIKey: PJANMOWVUZBDQF-XMMPIXPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 0.336 nM (pChEMBL 9.470000267028809)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): COC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIKey: AQMPIDSGLFVVPL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.55, ALogP 3.65, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)n[nH]1
InChIKey: UOHJGIQDKUHCQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in VEGF-stimulated HUVEC treated 90 mins before VEGF stimulation measured after 5 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.25, ALogP 3.06, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): C=CCNc1ncc(Br)c(Nc2cc(C)[nH]n2)n1
InChIKey: SPTHKMNQJXEORK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in VEGF-stimulated HUVEC treated 90 mins before VEGF stimulation measured after 5 mins by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.17, ALogP 2.61, HBA 5, HBD 3, PSA 78.52, QED 0.74
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: ITMSGQSFXHYWNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in VEGF-stimulated HUVEC treated 90 mins before VEGF stimulation measured after 5 mins by ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.21, ALogP 2.92, HBA 7, HBD 3, PSA 104.55, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(C(C)(C)C)no3)ncc2Br)n[nH]1
InChIKey: XKPXDWQAHHLAML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in VEGF-stimulated HUVEC treated 90 mins before VEGF stimulation measured after 5 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.29, ALogP 3.91, HBA 7, HBD 3, PSA 104.55, QED 0.59
Compound (SMILES): COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: GRMVXENVVBTWDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in VEGF-stimulated HUVEC treated 90 mins before VEGF stimulation measured after 5 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.29, ALogP 3.19, HBA 8, HBD 3, PSA 113.78, QED 0.45
Compound (SMILES): CCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: IMXLKPSPRSVIRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in VEGF-stimulated HUVEC treated 90 mins before VEGF stimulation measured after 5 mins by ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.26, ALogP 3.57, HBA 7, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIKey: BUSNTKOLFQPMBH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in VEGF-stimulated HUVEC treated 90 mins before VEGF stimulation measured after 5 mins by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.33, ALogP 4.4, HBA 7, HBD 3, PSA 104.55, QED 0.36
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1
InChIKey: AQHXGQTWGFVXTB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in VEGF-stimulated HUVEC treated 90 mins before VEGF stimulation measured after 5 mins by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIKey: ZWCOUICPAQBKJI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding affinity to N-terminal 6xHis-tagged human recombinant FGFR1 (458 to 765) by isothermal titration calorimetric analysis
Measurement: Kd = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.44, ALogP 3.64, HBA 7, HBD 3, PSA 104.55, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O
InChIKey: ZMYAPXMDMKEKHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 300.32, ALogP 0.55, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: OTUXALWAARIWGY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine receptor A2A in Sprague-Dawley rat striatal membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): O=C(N[C@@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1)c1cccs1
InChIKey: KSMJBRDXKNNSIK-NOZJJQNGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 464.35, ALogP 2.12, HBA 6, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccco1)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: UAGQDLDHLLZEMM-VNGHWMNVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 474.32, ALogP 2.05, HBA 6, HBD 3, PSA 128.95, QED 0.33
Compound (SMILES): O=C(NO)[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CEAWBTVLSNHIPG-DLBZAZTESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 445.32, ALogP 2.85, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CCCCCCO[C@H]1CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1C(=O)NO
InChIKey: OCDYYBBAQUGRML-JKSUJKDBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.92, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli after 30 mins by liquid scintillation counter
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21
InChIKey: UVOREYMEAFPJPX-FUPPJEDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli after 30 mins by liquid scintillation counter
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 473.58, ALogP 3.77, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21
InChIKey: OQUWTJLQOZIRFA-VQTJNVASSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli after 30 mins by liquid scintillation counter
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.55, ALogP 3.01, HBA 9, HBD 3, PSA 112.22, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC[C@H](O)CO)nc21
InChIKey: RURHVWQWTJYUPS-IBGZPJMESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli after 30 mins by liquid scintillation counter
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.54, ALogP 3.24, HBA 9, HBD 4, PSA 121.01, QED 0.29
Compound (SMILES): CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl
InChIKey: LOZXOYCNAOBVRG-QRIJJCFISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli after 30 mins by liquid scintillation counter
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.65, ALogP 3.38, HBA 11, HBD 4, PSA 153.1, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N
InChIKey: QRFNPZUNAUBFQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.59, ALogP 3.61, HBA 8, HBD 1, PSA 106.73, QED 0.43
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1
InChIKey: POJGZHZSQVZDGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.58, ALogP 4.93, HBA 6, HBD 1, PSA 78.01, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: VSHURSPEQITHNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.57, ALogP 4.33, HBA 7, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: AZXYPCBAGCXZPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 1, PSA 101.8, QED 0.35
Compound (SMILES): Cc1c(Cn2c(C)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: REVHYTKYLAMCJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inhibition of Akt Ser473 phosphorylation
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.45, ALogP 3.37, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(C)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: VGTBFMMMRGCJCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.9, ALogP 3.01, HBA 7, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): CCc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: KOXJQSYGFJCMKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.48, ALogP 3.63, HBA 7, HBD 0, PSA 60.25, QED 0.62
Compound (SMILES): Cc1c(Cn2c(C3CC3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: PXKXPHKDCJBQCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.49, ALogP 3.94, HBA 7, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(CO)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: VCAGBYZINBCVJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.9, ALogP 2.19, HBA 8, HBD 1, PSA 80.48, QED 0.71
Compound (SMILES): COc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIKey: NIOGVABEDZLBHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.9, ALogP 2.71, HBA 8, HBD 0, PSA 69.48, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(N)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: CKHPFLCGVWVXKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.88, ALogP 2.28, HBA 8, HBD 1, PSA 86.27, QED 0.74
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JRNGHBUUFQDBPT-LAQRGFTBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Mixed inhibition of human thrombin expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate by fluorimetric analysis
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 646.78, ALogP -1.93, HBA 10, HBD 11, PSA 310.17, QED 0.03
Compound (SMILES): C[C@@H](Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-LLVKDONJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human alpha2C adrenoceptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-NSHDSACASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human alpha2C adrenoceptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: XDEFNAWAKYQBQY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 324.39, ALogP 2.59, HBA 6, HBD 4, PSA 129.85, QED 0.68
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-WOZUAGRISA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Agonist activity at 5HT4 receptor in guinea pig colonic longitudinal muscle/myenteric plexus assessed as contraction
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F
InChIKey: RWZBARRAYNKEQD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.27, ALogP 3.44, HBA 6, HBD 3, PSA 83.48, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by ADP accumulation based HTRF assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3n2)CC1
InChIKey: OIFRMGWBMAWZFZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 541.56, ALogP 0.7, HBA 11, HBD 1, PSA 135.08, QED 0.49
Compound (SMILES): C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn12
InChIKey: XZMAYWPLOYTTDT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by ADP accumulation based HTRF assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1
InChIKey: ZJLXSIPWULUCRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 517.72, ALogP 5.98, HBA 7, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1O
InChIKey: QCRAHGZZLAXPCG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIKey: AQMPIDSGLFVVPL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOPR expressed in human BHK cells assessed as inhibition of forskolin-mediated cAMP accumulation after 10 mins by radioimmuno assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 443.55, ALogP 3.65, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)n[nH]1
InChIKey: UOHJGIQDKUHCQV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in IGF-1-stimulated knockout mouse R+ cells treated 30 mins before IGF-1 stimulation measured after 20 mins by immunoblotting
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.25, ALogP 3.06, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): C=CCNc1ncc(Br)c(Nc2cc(C)[nH]n2)n1
InChIKey: SPTHKMNQJXEORK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in IGF-1-stimulated knockout mouse R+ cells treated 30 mins before IGF-1 stimulation measured after 20 mins by immunoblotting
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.17, ALogP 2.61, HBA 5, HBD 3, PSA 78.52, QED 0.74
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: ITMSGQSFXHYWNM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in IGF-1-stimulated knockout mouse R+ cells treated 30 mins before IGF-1 stimulation measured after 20 mins by immunoblotting
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.21, ALogP 2.92, HBA 7, HBD 3, PSA 104.55, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(C(C)(C)C)no3)ncc2Br)n[nH]1
InChIKey: XKPXDWQAHHLAML-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in IGF-1-stimulated knockout mouse R+ cells treated 30 mins before IGF-1 stimulation measured after 20 mins by immunoblotting
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.29, ALogP 3.91, HBA 7, HBD 3, PSA 104.55, QED 0.59
Compound (SMILES): COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: GRMVXENVVBTWDY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in IGF-1-stimulated knockout mouse R+ cells treated 30 mins before IGF-1 stimulation measured after 20 mins by immunoblotting
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.29, ALogP 3.19, HBA 8, HBD 3, PSA 113.78, QED 0.45
Compound (SMILES): CCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: IMXLKPSPRSVIRB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in IGF-1-stimulated knockout mouse R+ cells treated 30 mins before IGF-1 stimulation measured after 20 mins by immunoblotting
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.26, ALogP 3.57, HBA 7, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIKey: BUSNTKOLFQPMBH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in IGF-1-stimulated knockout mouse R+ cells treated 30 mins before IGF-1 stimulation measured after 20 mins by immunoblotting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.33, ALogP 4.4, HBA 7, HBD 3, PSA 104.55, QED 0.36
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1
InChIKey: AQHXGQTWGFVXTB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in IGF-1-stimulated knockout mouse R+ cells treated 30 mins before IGF-1 stimulation measured after 20 mins by immunoblotting
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: OTUXALWAARIWGY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine receptor A1 in Sprague-Dawley rat whole brain cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): O=C(N[C@@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1)c1cccs1
InChIKey: KSMJBRDXKNNSIK-NOZJJQNGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 464.35, ALogP 2.12, HBA 6, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant CLK1 expressed in Escherichia coli after 30 mins by liquid scintillation counter
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl
InChIKey: LOZXOYCNAOBVRG-QRIJJCFISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant CLK1 expressed in Escherichia coli after 30 mins by liquid scintillation counter
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 532.65, ALogP 3.38, HBA 11, HBD 4, PSA 153.1, QED 0.2
Compound (SMILES): Cc1c(Cn2c(C)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: REVHYTKYLAMCJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.45, ALogP 3.37, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JRNGHBUUFQDBPT-LAQRGFTBSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Matriptase Inhibition: Enzymatic assays and Ki determination were performed at room temperature in an assay buffer containing 50 mM Tris-HCl, 150 mM NaCl and 500 μg/mL BSA at pH 7.4. To determine which method to use for the evaluation of inhibition, 0.25 nM protease was added to a reaction buffer containing 0 nM, 2.5 nM or 1 mM of inhibitors and 200 μM of a fluorogenic substrate (Boc-Gln-Ala-Arg-AMC). Proteolytic activity was monitored by measuring the release of fluorescence (excitation; 360 nm, emission; 441 nm) in a FLX800 TBE microplate reader (Bio-Tek Instruments, Winooski, Vt., USA).
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 646.78, ALogP -1.93, HBA 10, HBD 11, PSA 310.17, QED 0.03