lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: VDHXRGDGOVVIMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.35, ALogP 5.27, HBA 3, HBD 1, PSA 42.23, QED 0.46
Compound (SMILES): CCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: WPXRSSQLGMFIPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 445.4, ALogP 6.05, HBA 3, HBD 1, PSA 42.23, QED 0.29
Compound (SMILES): O=C1/C(=C/c2cccc(Br)c2)CC/C1=C\c1cccc(Br)c1
InChIKey: MQKBSTJEWWWOFG-KAVGSWPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in rat testis microsomes using [3H]-11-DHC as substrate assessed as formation of CORT after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.13, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(C)nc(N)c43)c2=O)cc1
InChIKey: RIMQNIZNDUNPQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 115.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 323.38, ALogP 2.59, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: KKTHHIRXFOJWCS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.4, ALogP 2.5, HBA 4, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-GTEYUELZSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1
InChIKey: BNOUVZFACHIVHD-JYFOCSDGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(N)nc(N)c43)c2=O)cc1
InChIKey: NGINYBBVZOLUBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 324.37, ALogP 1.86, HBA 8, HBD 2, PSA 112.71, QED 0.55
Compound (SMILES): c1ccc(CCN2CCN(c3cccnc3)CC2)cc1
InChIKey: NCDRSYOPVDJKAD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 267.38, ALogP 2.45, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: SENQJQAENBTXOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Nc1nc2ccc(-c3c(-c4cccc(NC(=O)c5ccccc5Cl)c4)nc4sccn34)cc2[nH]1
InChIKey: XQFKEPZMCJQYEV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 484.97, ALogP 6.09, HBA 6, HBD 3, PSA 101.1, QED 0.28
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccncc2)c1)c1ccccc1Cl
InChIKey: AWONUZFYKOTAIK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.92, ALogP 6.03, HBA 5, HBD 1, PSA 59.29, QED 0.38
Compound (SMILES): O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1
InChIKey: LONYFCOVHHQLGM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.09
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1)c1ccccc1Cl
InChIKey: BIHMIKVTIYXXKN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 523.02, ALogP 7.17, HBA 7, HBD 2, PSA 84.21, QED 0.24
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1)c1ccccc1
InChIKey: BBYDGVLJODYSJL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 488.58, ALogP 6.52, HBA 7, HBD 2, PSA 84.21, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1
InChIKey: IWHRJPQDFJDKQC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.45, ALogP 5.17, HBA 8, HBD 1, PSA 98.25, QED 0.31
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1ccccc1
InChIKey: RTHFWNPDIQOHHX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 573.68, ALogP 6.35, HBA 9, HBD 2, PSA 96.68, QED 0.23
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F
InChIKey: HYNCHUCDOVAZSU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 609.66, ALogP 6.63, HBA 9, HBD 2, PSA 96.68, QED 0.21
Compound (SMILES): O=C(CC1CCCCC1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: UUPXLBHSXVXULD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 593.76, ALogP 7.01, HBA 9, HBD 2, PSA 96.68, QED 0.2
Compound (SMILES): O=C(CC1CCCC1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: OFMCNAPDKXHINQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 579.73, ALogP 6.62, HBA 9, HBD 2, PSA 96.68, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: OUEPVFYERDPSQL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 588.7, ALogP 6.74, HBA 9, HBD 3, PSA 108.71, QED 0.19
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)Oc1ccccc1
InChIKey: VRTJYLZXQJQCPQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 589.68, ALogP 6.71, HBA 10, HBD 2, PSA 105.91, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BFTPDUXUTFGDLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1)c1c(F)cccc1F
InChIKey: UGZVJMYKCCZXOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 609.66, ALogP 6.63, HBA 9, HBD 2, PSA 96.68, QED 0.21
Compound (SMILES): CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nc4sccn34)n2)cc1
InChIKey: CDIOXDOXJQDENS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 595.68, ALogP 6.9, HBA 8, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)cc2)CC1
InChIKey: OPHRYHXTWRJEBA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 636.73, ALogP 6.94, HBA 9, HBD 2, PSA 90.69, QED 0.19
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4c(c3)CCNC4)n2)c1)c1c(F)cccc1F
InChIKey: UUFDRURWKKKAJF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 579.64, ALogP 6.44, HBA 8, HBD 3, PSA 96.24, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIKey: XKZQZMSAWVDRSP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): CN1CCc2cc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)ccc2C1
InChIKey: MFPBQNCVIIGPOV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 571.71, ALogP 6.43, HBA 8, HBD 2, PSA 87.45, QED 0.23
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)cc2)CC1
InChIKey: MBYBHGUQPPLBRD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 614.78, ALogP 6.59, HBA 9, HBD 2, PSA 90.69, QED 0.19
Compound (SMILES): CN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1
InChIKey: JPSXZEQQHPNTNX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 573.73, ALogP 6.55, HBA 8, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4c(c3)CCNC4)n2)c1
InChIKey: NWGRWOHGDXCBOV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 557.68, ALogP 6.09, HBA 8, HBD 3, PSA 96.24, QED 0.22
Compound (SMILES): Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: BPPUBTDIFQTARU-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)O
InChIKey: FQCNOURLMNHAQN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 201.16, ALogP 0.69, HBA 2, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)O
InChIKey: NAPHUBPIUWHFCT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 215.19, ALogP 1.08, HBA 2, HBD 3, PSA 83.55, QED 0.66
Compound (SMILES): CC(C)CC(N)P(=O)(O)Oc1ccccc1
InChIKey: OHFJDOMHHDRJIU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 243.24, ALogP 2.58, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: YKGVGRQMFLSEFJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: CIPCNPPPPJDNSG-STLKKDIWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 712.62, ALogP 3.8, HBA 14, HBD 5, PSA 181.11, QED 0.13
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: JEHICHZDFNRTSM-IQYFRZATSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 726.64, ALogP 4.19, HBA 14, HBD 5, PSA 181.11, QED 0.1
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: VNXNMTAXXNHEMK-OJSJAECBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 740.67, ALogP 4.58, HBA 14, HBD 5, PSA 181.11, QED 0.09
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: FDJJARVXDSULJD-GABJWQMDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as stimulation of ERK1/2 phosphorylation
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 754.7, ALogP 4.97, HBA 14, HBD 5, PSA 181.11, QED 0.08
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: WRVGHUJUOPRDLV-UETQYXGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 768.72, ALogP 5.36, HBA 14, HBD 5, PSA 181.11, QED 0.07
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: UAVBFUVYYFZMQC-YSEFVLSOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 782.75, ALogP 5.75, HBA 14, HBD 5, PSA 181.11, QED 0.06
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: PIXHQGLHFSYQEU-JSKSTBSASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 796.78, ALogP 6.14, HBA 14, HBD 5, PSA 181.11, QED 0.06
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: DERHYILBHUKLGL-VMPBLTEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 810.8, ALogP 6.53, HBA 14, HBD 5, PSA 181.11, QED 0.05
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: PUUSAKGGLAKPAJ-HXBCBVSGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 824.83, ALogP 6.92, HBA 14, HBD 5, PSA 181.11, QED 0.05
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DHSVZMSVSTXYCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: PKCDDUHJAFVJJB-VLZXCDOPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)Oc1ccccc1
InChIKey: NIIZBBOAIXODAC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 277.26, ALogP 2.78, HBA 3, HBD 2, PSA 72.55, QED 0.82
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: FHEOPZZFNWUQEY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.49, ALogP 5.95, HBA 4, HBD 0, PSA 59.92, QED 0.38
Compound (SMILES): Cc1nc2c(Cl)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: MVLVWBZCSDBJRB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human LXRbeta ligand binding domain
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.91, ALogP 5.33, HBA 4, HBD 0, PSA 59.92, QED 0.46
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(F)cc3Cl)S(=O)(=O)c3ccccc3)cc2)c1
InChIKey: SCYMIMDLYCBIAH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 544.07, ALogP 5.94, HBA 4, HBD 0, PSA 71.52, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3c(F)cccc3Cl)S(=O)(=O)c3ccccc3)cc2)c1
InChIKey: SVOYJJLLXFDRBV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 544.07, ALogP 5.94, HBA 4, HBD 0, PSA 71.52, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3c(F)cccc3Cl)S(=O)(=O)C3CC3)cc2)c1
InChIKey: JOWPSYJSSCKDIQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.04, ALogP 5.04, HBA 4, HBD 0, PSA 71.52, QED 0.43
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)Cc1c(F)cccc1Cl
InChIKey: NTXOQIZNSINWFY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 558.1, ALogP 6.25, HBA 4, HBD 0, PSA 71.52, QED 0.26
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: AKKCGLXULFRAET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.64, ALogP 0.95, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2c(F)cccc2Cl)c(C)c1
InChIKey: NBCKCQXVDMEDRG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 586.15, ALogP 6.87, HBA 4, HBD 0, PSA 71.52, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccc(F)cc2Cl)c(C)c1
InChIKey: ZHJGNHDSQQBMTR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 586.15, ALogP 6.87, HBA 4, HBD 0, PSA 71.52, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIKey: PSOXOVKYGWBTPB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 591.67, ALogP 6.69, HBA 5, HBD 0, PSA 84.66, QED 0.23
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2c(F)cccc2Cl)c1
InChIKey: AYVVQXQFVKEXMX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.06, ALogP 4.67, HBA 6, HBD 0, PSA 89.34, QED 0.32
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CBYYDCDFSINGQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 575.64, ALogP 5.42, HBA 6, HBD 1, PSA 90.29, QED 0.23
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1ONCc1cccc2ccccc12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CUVIWZMOEZNKMO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.63, ALogP 4.88, HBA 7, HBD 2, PSA 102.32, QED 0.22
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: ODDJYDFHXSKXHR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.58, ALogP 4.27, HBA 6, HBD 1, PSA 90.29, QED 0.32
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1cccc(N2CCOCC2)c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: VVWKJHLPHXOIBG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 610.68, ALogP 4.11, HBA 8, HBD 1, PSA 102.76, QED 0.26
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCOc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: OMDGJDQUQYVXBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 541.58, ALogP 4.11, HBA 7, HBD 1, PSA 99.52, QED 0.27
Compound (SMILES): CN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIKey: ZWOPMKWUZFDTBT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 554.62, ALogP 4.16, HBA 7, HBD 1, PSA 93.53, QED 0.28
Compound (SMILES): CN(C)Cc1ccc(CCC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCc2ccc3ccccc3c2)c1
InChIKey: XFEQJTJHYVKTOT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.64, ALogP 5.24, HBA 5, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): O=C(CCc1ccc(CN2CCOCC2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: KQZKVHKRCBRXPF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 594.68, ALogP 5.01, HBA 6, HBD 1, PSA 84.94, QED 0.26
Compound (SMILES): N#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1
InChIKey: WLWLJPIELFZZBY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 626.68, ALogP 6.63, HBA 6, HBD 1, PSA 105.49, QED 0.17
Compound (SMILES): O=C(CCc1ccc(COc2cccnc2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: LIBMRMOJDPGDBB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 602.66, ALogP 6.15, HBA 6, HBD 1, PSA 94.59, QED 0.18
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: KUXXGWVHTMGCMA-FJIJXJHWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 45 mins in presence of 0.1 M bovine serum albumin
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 553.65, ALogP 3.9, HBA 5, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: JCEIOJXARAMKNB-JZUMHQTLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 579.69, ALogP 4.39, HBA 5, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1
InChIKey: ICIJDHUPWYQXGB-LMXNTIJMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Binding affinity to His6x-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using fluorescein-labeled H4(1-20) peptide substrate by spectrofluorimeter analysis
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 769.77, ALogP 8.33, HBA 12, HBD 7, PSA 268.87, QED 0.05
Compound (SMILES): O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: CFZXDJWFRVEWSR-BUHFOSPRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.4, ALogP 1.31, HBA 8, HBD 4, PSA 166.94, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CN)c3ccccc3)cc21
InChIKey: VLGIYSJSJHPDHN-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21
InChIKey: NLAQVSZYBUGULE-SFHVURJKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.53, ALogP 2.67, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CCN)c3ccccc3)cc21
InChIKey: NLAQVSZYBUGULE-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.53, ALogP 2.67, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): O=C(NC(=S)Nc1nc2ccccc2s1)c1cccs1
InChIKey: IXIHJBRQCPWVRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.44, ALogP 3.48, HBA 5, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COC(=O)CCC(=O)CN
InChIKey: YUUAYBAIHCDHHD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.16, ALogP -0.53, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: GIUYCYHIANZCFB-FJFJXFQQSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.21, ALogP -1.72, HBA 10, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: OXBFBPQXYBLXFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 82.5, QED 0.43
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: YHMBQJOVILGZDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 411.47, ALogP 3.52, HBA 5, HBD 2, PSA 82.5, QED 0.45
Compound (SMILES): CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: ZOCKGBMQLCSHFP-KQRAQHLDSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 76300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 723.65, ALogP 2.46, HBA 13, HBD 5, PSA 215.22, QED 0.15
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: WLAAJJZNAFKAMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 2, PSA 82.5, QED 0.43
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.85, ALogP 1.84, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OCCN)c4)cc3c2cc1OC
InChIKey: KKXKMMGAGIUIAK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.43, ALogP 2.78, HBA 8, HBD 2, PSA 118.4, QED 0.48
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](C)N)c4)cc3c2cc1OC
InChIKey: CFWZNCTWCNPULR-LBPRGKRZSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 405.46, ALogP 3.17, HBA 8, HBD 2, PSA 118.4, QED 0.47
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](C)N)c4)cc3c2cc1OC
InChIKey: CFWZNCTWCNPULR-GFCCVEGCSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 405.46, ALogP 3.17, HBA 8, HBD 2, PSA 118.4, QED 0.47
Compound (SMILES): CC[C@H](N)COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1
InChIKey: PHJGKALEAVCXAU-AWEZNQCLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 419.49, ALogP 3.56, HBA 8, HBD 2, PSA 118.4, QED 0.44
Compound (SMILES): CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: KVWNWTZZBKCOPM-UHFFFAOYSA-M
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.17, ALogP 3.05, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: DKVRNHPCAOHRSI-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA preincubated for 60 mins before mRNA addition by luminescence based luciferase assay
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 537.21, ALogP -3.54, HBA 14, HBD 7, PSA 292.92, QED 0.13
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: SBASPRRECYVBRF-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Displacement of pyrene-labeled 7-methylguanosine-pentaphosphate probe from murine eIF4E assessed as decrease in fluorescence intensity incubated for 15 mins by fluorescence assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.23, ALogP -3.66, HBA 12, HBD 6, PSA 246.39, QED 0.18
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: AOKQNZVJJXPUQA-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to murine eIF4E assessed as intrinsic fluorescence quenching of tryptophan residues by fluorescence spectrophotometric method
Measurement: Kd = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 377.25, ALogP -3.77, HBA 10, HBD 5, PSA 199.86, QED 0.26
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: WMKJRKYLDWLLPS-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 453.35, ALogP -2.26, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): CC[C@@H](N)COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1
InChIKey: PHJGKALEAVCXAU-CQSZACIVSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.49, ALogP 3.56, HBA 8, HBD 2, PSA 118.4, QED 0.44
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CC(C)C)c4)cc3c2cc1OC
InChIKey: YPVWKNICBVIRFI-INIZCTEOSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.54, ALogP 4.2, HBA 8, HBD 2, PSA 118.4, QED 0.39
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)CC(C)C)c4)cc3c2cc1OC
InChIKey: YPVWKNICBVIRFI-MRXNPFEDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 447.54, ALogP 4.2, HBA 8, HBD 2, PSA 118.4, QED 0.39
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccccc5)c4)cc3c2cc1OC
InChIKey: XNXUJUXYVTYIGP-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 481.56, ALogP 4.39, HBA 8, HBD 2, PSA 118.4, QED 0.31
Compound (SMILES): CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.18, HBA 4, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: FNDXXZIKXUWWSU-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA
Measurement: Kd = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.79, ALogP -1.61, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5ccccc5)c4)cc3c2cc1OC
InChIKey: XNXUJUXYVTYIGP-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 481.56, ALogP 4.39, HBA 8, HBD 2, PSA 118.4, QED 0.31
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccc(F)cc5)c4)cc3c2cc1OC
InChIKey: OBAJYVJLNXGBOG-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 499.55, ALogP 4.53, HBA 8, HBD 2, PSA 118.4, QED 0.3
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5ccc(F)cc5)c4)cc3c2cc1OC
InChIKey: OBAJYVJLNXGBOG-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 499.55, ALogP 4.53, HBA 8, HBD 2, PSA 118.4, QED 0.3
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: KEJCWVGMRLCZQQ-YJBYXUATSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.48, ALogP -0.17, HBA 12, HBD 2, PSA 189.06, QED 0.15
Compound (SMILES): NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21
InChIKey: IZSFDUMVCVVWKW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 320.76, ALogP 3.22, HBA 5, HBD 2, PSA 85.32, QED 0.71
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC
InChIKey: WEKPBIWDHVJAHJ-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 549.55, ALogP 5.41, HBA 8, HBD 2, PSA 118.4, QED 0.25
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC
InChIKey: WEKPBIWDHVJAHJ-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 549.55, ALogP 5.41, HBA 8, HBD 2, PSA 118.4, QED 0.25
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC
InChIKey: ZWSYVXUTWLOAGF-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 520.59, ALogP 4.87, HBA 8, HBD 3, PSA 134.19, QED 0.24
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC
InChIKey: ZWSYVXUTWLOAGF-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 520.59, ALogP 4.87, HBA 8, HBD 3, PSA 134.19, QED 0.24
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccccc5Cl)c4)cc3c2cc1OC
InChIKey: JHTBKNDSXPZVBM-SFHVURJKSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 516, ALogP 5.05, HBA 8, HBD 2, PSA 118.4, QED 0.28