lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(C)c1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1
InChIKey: ZENXLZOOOONYJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.48, ALogP 3.79, HBA 5, HBD 0, PSA 38.13, QED 0.38
Compound (SMILES): CSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: VMIJGQFUANOIAC-MDWZMJQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.55, ALogP 5.29, HBA 5, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): CSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: LCLSYSQRYKIUKX-AYKLPDECSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.71, ALogP 7.4, HBA 5, HBD 0, PSA 38.13, QED 0.14
Compound (SMILES): C=CCSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: NIJWKWFNQMAKSU-NTEUORMPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.58, ALogP 5.85, HBA 5, HBD 1, PSA 46.92, QED 0.2
Compound (SMILES): C=CCSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: AYQUKNLJWGWCFH-ZIOPAAQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 555.75, ALogP 7.96, HBA 5, HBD 0, PSA 38.13, QED 0.09
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: CLQLYUNDQWWPIM-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 132N1 receptor assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 587.28, ALogP -0.2, HBA 14, HBD 7, PSA 269.9, QED 0.11
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)/C=C/c1cccc(Br)c1
InChIKey: UCKYBKCMYSGBTI-FIFLTTCUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 in human testis microsomes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.09, ALogP 5.51, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(N)nc(N)c43)c2=O)cc1
InChIKey: NGINYBBVZOLUBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 324.37, ALogP 1.86, HBA 8, HBD 2, PSA 112.71, QED 0.55
Compound (SMILES): CNc1nc(N)c2c(n1)sc1c(=O)n(-c3ccc(C)cc3)cnc12
InChIKey: BJPPTGLQJGWMJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 338.4, ALogP 2.32, HBA 8, HBD 2, PSA 98.72, QED 0.58
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: PLBBQVYTRYDROT-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3 mins before substrate addition measured after 15 mins by Dixon/Cornish Bowden method
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 507.31, ALogP -0.32, HBA 12, HBD 6, PSA 223.37, QED 0.16
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 = 560 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 = 490 nM (pChEMBL 6.309999942779541)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant 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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant 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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.09
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2[nH]nc(C3CC3c3ccccc3)c2c1
InChIKey: CIWJUMXZAYFUEI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 367.45, ALogP 5.02, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCOc1ccc([N+](=O)[O-])cc1)C2
InChIKey: UGHAASOWTMWNED-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 492.38, ALogP 5.21, HBA 7, HBD 1, PSA 98.7, QED 0.28
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCOc1ccc([N+](=O)[O-])cc1)C2
InChIKey: MUMHULYEMXDVHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 506.41, ALogP 5.6, HBA 7, HBD 1, PSA 98.7, QED 0.18
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc([N+](=O)[O-])cc1)C2
InChIKey: YXRBOKWYDKWBAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 534.47, ALogP 6.38, HBA 7, HBD 1, PSA 98.7, QED 0.14
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1)c1ccccc1Cl
InChIKey: BIHMIKVTIYXXKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): OC(CNCC1COc2ccccc2O1)COc1ccccc1F
InChIKey: KLUNJYXSFMNMHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from 5HT7 receptor
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 333.36, ALogP 2, HBA 5, HBD 2, PSA 59.95, QED 0.81
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)O
InChIKey: FQCNOURLMNHAQN-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of leucine aminopeptidase
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
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), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
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: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of leucine aminopeptidase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Displacement of [3H]T0901317 from human LXRbeta ligand binding domain
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: OCOLFJMGVUFGBJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2ccccc2S(C)(=O)=O)cc1
InChIKey: XRKIRPKDPBHBRD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Cc1cc2[nH]nc(/C=C/c3ccccc3)c2cc1NC(=O)Cc1cccs1
InChIKey: UDKDYWHGVWVLDY-MDZDMXLPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.48, ALogP 5.28, HBA 3, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): Cc1cc2[nH]nc(C#Cc3ccccc3)c2cc1NC(=O)Cc1cccs1
InChIKey: HFTUUUTZQAVFBK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.47, ALogP 4.51, HBA 3, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): C(=C/c1n[nH]c2cc(N3CCCC3)c(-c3ccncc3)cc12)\c1ccccc1
InChIKey: FHSKCOBLBQSSQE-CMDGGOBGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.47, ALogP 5.4, HBA 3, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CN1CCN(c2cc3[nH]nc(/C=C/c4ccccc4)c3cc2NCc2ccccn2)CC1
InChIKey: RWWHTDBBMWURNC-ZHACJKMWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.55, ALogP 4.49, HBA 5, HBD 2, PSA 60.08, QED 0.48
Compound (SMILES): C(=C/c1n[nH]c2cc(N3CCCC3)c(NCc3ccccn3)cc12)\c1ccccc1
InChIKey: AIQJXTOEZSDXHV-VAWYXSNFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.51, ALogP 5.34, HBA 4, HBD 2, PSA 56.84, QED 0.46
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 in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
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 in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
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 in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
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 in presence of 10 uM allosteric modulator PD-81723
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
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 in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
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 = 446.68 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 = 776.25 nM (pChEMBL 6.110000133514404)
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 stimulation of ERK1/2 phosphorylation
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
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 = 1258.93 nM (pChEMBL 5.900000095367432)
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 = 8.913 nM (pChEMBL 8.050000190734863)
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF-1R catalytic domain (unknown origin) using omnia Y peptide-12 as substrate assessed as inhibition of substrate phosphorylation by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): OC(CNCC1COc2ccccc2O1)COCc1ccccc1Cl
InChIKey: KDPDRTDVEFFMGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from 5HT7 receptor
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.84, ALogP 2.65, HBA 5, HBD 2, PSA 59.95, QED 0.75
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)Oc1ccccc1
InChIKey: NIIZBBOAIXODAC-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of leucine aminopeptidase
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 277.26, ALogP 2.78, HBA 3, HBD 2, PSA 72.55, QED 0.82
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: WIRCIXPAVYMAMG-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: ZOAHFZQNTOTYOA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
InChIKey: KMWNYUWZKHLPQL-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 456.49, ALogP 6.08, HBA 4, HBD 0, PSA 59.92, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
InChIKey: BBLAZFHAAGNFFZ-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.48, ALogP 5.2, HBA 4, HBD 1, PSA 71.95, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
InChIKey: HBGNZQRVHBIHPS-CMDGGOBGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.38, ALogP 4.24, HBA 4, HBD 1, PSA 75.06, QED 0.57
Compound (SMILES): Nc1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
InChIKey: LCNZVWVKIFPDPM-CMDGGOBGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.4, ALogP 3.92, HBA 3, HBD 2, PSA 57.94, QED 0.72
Compound (SMILES): CN1CCN(C(=O)Nc2cccc(/C=C/c3n[nH]c4cc(N5CCCC5)c(NS(C)(=O)=O)cc34)c2)CC1
InChIKey: OAIDOYYRSBXKJG-CMDGGOBGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.66, ALogP 3.48, HBA 6, HBD 3, PSA 113.67, QED 0.46
Compound (SMILES): O=C(Cc1cccs1)Nc1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
InChIKey: BOWWSMXUIIXBOU-ZHACJKMWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 428.56, ALogP 5.58, HBA 4, HBD 2, PSA 61.02, QED 0.42
Compound (SMILES): CN(Cc1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1)S(C)(=O)=O
InChIKey: JITYTVFJRHFBSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphorylation after 30 mins by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 435.54, ALogP 0.96, HBA 10, HBD 1, PSA 127.43, QED 0.62
Compound (SMILES): CC(=O)N(C)Cc1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: BQIFXGYWHHKPCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphorylation after 30 mins by FRET assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.48, ALogP 1.55, HBA 9, HBD 1, PSA 110.36, QED 0.7
Compound (SMILES): CC(C)(N)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: TUNJFTDRRDJJNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphorylation after 30 mins by FRET assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 371.47, ALogP 1.76, HBA 9, HBD 2, PSA 116.07, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)c1
InChIKey: GBHDCSZQCFDEEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphorylation after 30 mins by FRET assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.56, ALogP 2.64, HBA 10, HBD 1, PSA 124.19, QED 0.48
Compound (SMILES): CS(=O)(=O)NC(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: MEDVXXBQDLZPRM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.59, ALogP 3.71, HBA 6, HBD 1, PSA 90.29, QED 0.38
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
InChIKey: YXPHNVAVTJHENT-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.42, ALogP 5.65, HBA 3, HBD 1, PSA 54.88, QED 0.47
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 LXRbeta ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.49, ALogP 5.95, HBA 4, HBD 0, PSA 59.92, QED 0.38
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cnc4c(C(F)(F)F)cccc4n3)cc2)c1
InChIKey: PDBVPBOUXBRASN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.44, ALogP 5.39, HBA 4, HBD 0, PSA 59.92, QED 0.44
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: Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 408.91, ALogP 5.33, HBA 4, HBD 0, PSA 59.92, QED 0.46
Compound (SMILES): Cc1cc2[nH]nc(/C=C/c3cccc(NC(=O)N4CCN(C)CC4)c3)c2cc1NC(=O)Cc1cccs1
InChIKey: OUEYXPDIZLXCBG-CMDGGOBGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.66, ALogP 5.06, HBA 5, HBD 3, PSA 93.36, QED 0.34
Compound (SMILES): Cc1cc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c2cc1NC(=O)Cc1cccs1
InChIKey: JNCRJZQZLMYLLM-CMDGGOBGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.66, ALogP 5.03, HBA 5, HBD 2, PSA 64.26, QED 0.39
Compound (SMILES): CN1CCN(Cc2cccc(/C=C/c3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1
InChIKey: PWZXORMRRWDONZ-VQHVLOKHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 471.63, ALogP 4.72, HBA 5, HBD 2, PSA 64.26, QED 0.41
Compound (SMILES): Cc1c(NC(=O)Cc2cccs2)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12
InChIKey: SCANZEHBHPIJEQ-CMDGGOBGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.66, ALogP 5.03, HBA 5, HBD 2, PSA 64.26, QED 0.39
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha 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 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 558.1, ALogP 6.25, HBA 4, HBD 0, PSA 71.52, QED 0.26
Compound (SMILES): Cc1c(-c2cccc(S(C)(=O)=O)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: ONCWMCNSCPKGPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphorylation after 30 mins by FRET assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.59, ALogP 2.95, HBA 10, HBD 1, PSA 124.19, QED 0.47
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 504.64, ALogP 0.95, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): CC(=O)N(C)Cc1sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2c1C
InChIKey: CFPCFVBFTMZGKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphorylation after 30 mins by FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.51, ALogP 1.85, HBA 9, HBD 1, PSA 110.36, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cc4nc(-c5cnc(N)nc5)nc(N5CCOCC5)c4s3)c2)CC1
InChIKey: AQTJNMUVTLTNOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphorylation after 30 mins by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 516.63, ALogP 2.62, HBA 10, HBD 1, PSA 113.6, QED 0.44
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1
InChIKey: QUSZOZYYCJJSKS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.66, ALogP 5.14, HBA 6, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): O=C(NCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1
InChIKey: PELNAJMIORGITF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 540.65, ALogP 4.89, HBA 6, HBD 2, PSA 102.32, QED 0.26
Compound (SMILES): O=C(NS(=O)(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)c1ccccc1
InChIKey: IANPCLXDOBSQNH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.66, ALogP 5.01, HBA 6, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): Cc1nc2c(C#N)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: LJUBBBYLSJYHED-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 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.48, ALogP 4.55, HBA 5, HBD 0, PSA 83.71, QED 0.5
Compound (SMILES): COc1cccc2nc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(C)nc12
InChIKey: SJSGAVBPKLPYMR-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 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.49, ALogP 4.68, HBA 5, HBD 0, PSA 69.15, QED 0.49
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2cc3c(/C=C/c4ccccc4)n[nH]c3cc2C)c1
InChIKey: KAHHZLXTLVPZAC-PKNBQFBNSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 427.5, ALogP 5.24, HBA 4, HBD 2, PSA 76.24, QED 0.42
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc2[nH]nc(/C=C/c3ccccc3)c2c1
InChIKey: GCKBOFRETXSMFP-ACCUITESSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.48, ALogP 4.68, HBA 3, HBD 2, PSA 74.85, QED 0.5
Compound (SMILES): Cc1c(C#N)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12
InChIKey: XTWXMJDVQOEURD-SOFGYWHQSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.49, ALogP 3.66, HBA 4, HBD 1, PSA 58.95, QED 0.76
Compound (SMILES): Cc1cc(N)cc(-c2ccc3[nH]nc(/C=C/c4cccc(CN5CCN(C)CC5)c4)c3c2C)c1
InChIKey: FMMQGWSMYANLDD-VQHVLOKHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.62, ALogP 5.35, HBA 4, HBD 2, PSA 61.18, QED 0.4
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha 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 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000183b NR1H3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 591.67, ALogP 6.69, HBA 5, HBD 0, PSA 84.66, QED 0.23
Compound (SMILES): Cc1c(-c2cccc(C(=O)N3CCN(C)CC3)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: NXFDDILCQZFXOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphorylation after 30 mins by FRET assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 530.66, ALogP 2.93, HBA 10, HBD 1, PSA 113.6, QED 0.43
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccccn1
InChIKey: SGJSNFGCYULSOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 540.65, ALogP 4.54, HBA 7, HBD 1, PSA 103.18, QED 0.26
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1cccnc1
InChIKey: ZIBNPXSFCSQQNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.65, ALogP 4.54, HBA 7, HBD 1, PSA 103.18, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)o1
InChIKey: UOWFBSNAOFFEHS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 543.65, ALogP 5.05, HBA 7, HBD 1, PSA 103.43, QED 0.25
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha 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