lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: VLZBNNUEXCARSV-JCMHNJIXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 351.36, ALogP 3.87, HBA 7, HBD 2, PSA 96.95, QED 0.42
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn32)C1
InChIKey: SCJMHNYQTKWNRD-NDQYQSCMSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of auto-phosphorylation of human IR expressed in human HepG2 cells after 2 hrs by luminometry
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 440.48, ALogP 4.36, HBA 7, HBD 2, PSA 102.22, QED 0.43
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2nc3ccccc3[nH]2)CC1
InChIKey: ZBWFGEZHUGGSNJ-YHBQERECSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 596.67, ALogP 7.12, HBA 7, HBD 3, PSA 126.88, QED 0.19
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-RMMPXIALSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B by pNPP hydrolysis assay
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: DKTGZHHOFGETSP-FAVJIJCPSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B by pNPP hydrolysis assay
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 709.84, ALogP 5.41, HBA 11, HBD 2, PSA 126.55, QED 0.12
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-UZZWPBEWSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B by pNPP hydrolysis assay
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](C(=O)O)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: FPBTWIVPYYOXID-SJIOWJNLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B by pNPP hydrolysis assay
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 723.82, ALogP 5.5, HBA 11, HBD 2, PSA 143.62, QED 0.11
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-WZDZUFSDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B by pNPP hydrolysis assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 769.89, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-WZDZUFSDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B by pNPP hydrolysis assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-LWQOTUEFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B by pNPP hydrolysis assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 769.9, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-LWQOTUEFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B by pNPP hydrolysis assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(CNC(=O)c2ccccc2)nn1
InChIKey: PKTCPLNNXNCGKY-SFHVURJKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.4, ALogP 1.87, HBA 7, HBD 2, PSA 106.34, QED 0.61
Compound (SMILES): O=C(NCc1cn([C@@H](Cc2ccc(O)cc2)C(=O)O)nn1)c1ccccc1
InChIKey: KQCGNMQJSGNNRT-KRWDZBQOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.38, ALogP 1.78, HBA 6, HBD 3, PSA 117.34, QED 0.59
Compound (SMILES): Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: QITCSTCJTLZZMU-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: Inhibition of human PrkX by RFBA assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.39, ALogP 0.8, HBA 5, HBD 2, PSA 88.32, QED 0.86
Compound (SMILES): c1ccc(CN2CCC[C@H](Oc3ccc4cnccc4c3)C2)cc1
InChIKey: AKUKFSSRYRAGER-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 318.42, ALogP 4.28, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCCCN1CC2(CN1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CCC2=O
InChIKey: RBVVPETZPXUZOD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]-angiotensin 2 from angiotensin AT1 receptor in human PLC-PRF5 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.54, ALogP 3.28, HBA 7, HBD 1, PSA 95.08, QED 0.56
Compound (SMILES): CCCCN1CC2(CN1Cc1ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccccc3)cc1)C(=O)CCC2=O
InChIKey: HUGFIKPMYCAWNC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]-angiotensin 2 from angiotensin AT1 receptor in human PLC-PRF5 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 559.69, ALogP 4.22, HBA 7, HBD 1, PSA 103.86, QED 0.39
Compound (SMILES): CCCc1nc2ccccc2n1C(F)(F)C(O)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XMQVYNKVIAGRNA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.49, ALogP 5.12, HBA 6, HBD 2, PSA 92.51, QED 0.35
Compound (SMILES): CCCCc1nc2ccn(CC(=O)N3CCCCC3)c(=O)c2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCc2ccccc2)cc1F
InChIKey: SRTIJEBZPDTYRV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin AT2 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 713.83, ALogP 6.02, HBA 9, HBD 1, PSA 132.6, QED 0.17
Compound (SMILES): O=C(CCC1=CCN(CCCc2ccc3ccccc3c2)C1=O)NO
InChIKey: ZIQAJFVTKUTVEP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 by fluorescence assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 338.41, ALogP 2.83, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-XZVFQGBBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization Ca assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-QBYKQQEBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition of cell fusion with HIV gp120 expressing HEK293 cells by LTR luciferase assay
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-OCPPCWRMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition of cell fusion with HIV gp120 expressing HEK293 cells by LTR luciferase assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): C[C@@]12CCC(=O)/C(=C\NCCc3ccccc3)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: CLAIHOZXFUTXCQ-SCPXBVHZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.49, ALogP 3.97, HBA 6, HBD 2, PSA 100.54, QED 0.54
Compound (SMILES): CCCCCN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: JDLIURBZJWISGG-RFDVBBEPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.48, ALogP 3.91, HBA 6, HBD 2, PSA 100.54, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/CN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: FNZBUQICLHBVJP-UYYJKTCZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 485.58, ALogP 5.42, HBA 6, HBD 2, PSA 100.54, QED 0.32
Compound (SMILES): O=C(OCc1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: JJJRYFPXKQHIAS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 20 mins
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 260.25, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): CCN(C[C@](O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: BOOFQRVMDWIJAI-RUZDIDTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 569.39, ALogP 6.34, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: NYUBGLMCJNSHOU-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC[C@@H](C)Nc2cc(C)cc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: DUAIIDGYQAJNCH-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(F)c2)c(C)c1
InChIKey: AZOAYVZLBPKVNI-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): COc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cc(C)cc32)cc1
InChIKey: MLEVEAIQKPYKDY-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 492.65, ALogP 5.05, HBA 6, HBD 2, PSA 85.25, QED 0.36
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(C#N)cc2)c(C)c1
InChIKey: XMRGIPUNKSZLAK-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.63, ALogP 4.91, HBA 6, HBD 2, PSA 99.81, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)c(C)c1
InChIKey: PKFKVFVRNKGKBI-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.71, ALogP 4.44, HBA 7, HBD 2, PSA 110.16, QED 0.34
Compound (SMILES): COc1cccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cc(C)cc32)c1
InChIKey: KSAMQGLGBQWLFL-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.65, ALogP 5.05, HBA 6, HBD 2, PSA 85.25, QED 0.36
Compound (SMILES): CNc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cc(C)cc32)cc1
InChIKey: NABAQPFPASAMJG-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.66, ALogP 5.08, HBA 6, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(NC(C)C)cc2)c(C)c1
InChIKey: YZAWQDLRXQHILA-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.72, ALogP 5.86, HBA 6, HBD 3, PSA 88.05, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(NC3CC3)cc2)c(C)c1
InChIKey: HIBFQZVGDMCWDY-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 517.7, ALogP 5.61, HBA 6, HBD 3, PSA 88.05, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(NCC(N)=O)cc2)c(C)c1
InChIKey: AIUGLKITLOOGIK-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 534.69, ALogP 3.94, HBA 7, HBD 4, PSA 131.14, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(N[C@H](C)C(N)=O)cc2)c(C)c1
InChIKey: OEDUVHUTSHJFTC-FCHUYYIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2ccc(N[C@@H](C)C(N)=O)cc2)c(C)c1
InChIKey: OEDUVHUTSHJFTC-VXKWHMMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NC(C)C)c2)c(C)c1
InChIKey: ZMQZRNRMTIABKS-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 519.72, ALogP 5.86, HBA 6, HBD 3, PSA 88.05, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NC3CC3)c2)c(C)c1
InChIKey: YSAFUVFIXRAQRP-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 517.7, ALogP 5.61, HBA 6, HBD 3, PSA 88.05, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NCC(N)=O)c2)c(C)c1
InChIKey: KXSTXTOZZCYTKR-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 534.69, ALogP 3.94, HBA 7, HBD 4, PSA 131.14, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@H](C)C(N)=O)c2)c(C)c1
InChIKey: FGSUIHRSUADICM-FCHUYYIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N[C@@H](C)C(N)=O)c2)c(C)c1
InChIKey: FGSUIHRSUADICM-VXKWHMMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 548.71, ALogP 4.32, HBA 7, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): Cc1cc(NC[C@H](C)NS(C)(=O)=O)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIKey: CJXNMAIIHSGYMS-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.57, ALogP 2.82, HBA 6, HBD 3, PSA 105.12, QED 0.5
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C)CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC(C)C)c1
InChIKey: YDHALGTVGXCGJR-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.63, ALogP 3.6, HBA 6, HBD 3, PSA 105.12, QED 0.42
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C(C)C)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIKey: LYOSAMSHOLOGTO-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.63, ALogP 3.6, HBA 6, HBD 3, PSA 105.12, QED 0.44
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1
InChIKey: FNYSDOWPXRIBND-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.61, ALogP 3.35, HBA 6, HBD 3, PSA 105.12, QED 0.45
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)NCC(N)=O)c3)c2c1
InChIKey: WQBWGGUOTFJZNX-HNNXBMFYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.58, ALogP 1.43, HBA 7, HBD 4, PSA 148.21, QED 0.34
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@@H](C)C(N)=O)c3)c2c1
InChIKey: VBDSLUKPCWJTPR-HOTGVXAUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.61, ALogP 1.82, HBA 7, HBD 4, PSA 148.21, QED 0.34
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@H](C)C(N)=O)c3)c2c1
InChIKey: VBDSLUKPCWJTPR-JKSUJKDBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 498.61, ALogP 1.82, HBA 7, HBD 4, PSA 148.21, QED 0.34
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N(C)[C@H](C)C(N)=O)c3)c2c1
InChIKey: JXGFNTHVYMEJNJ-DLBZAZTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 512.64, ALogP 2.16, HBA 7, HBD 3, PSA 139.42, QED 0.38
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)c2c1
InChIKey: YDWRQVQUDJRKQZ-SBUREZEXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.65, ALogP 2.31, HBA 7, HBD 3, PSA 139.42, QED 0.39
Compound (SMILES): Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCCC(CO)C4)c3)c2c1
InChIKey: ZIHYVPFFLXVPAO-XJDOXCRVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.68, ALogP 3.06, HBA 7, HBD 3, PSA 116.56, QED 0.4
Compound (SMILES): COc1cc([C@H]2COc3ccccc3[C@@H]2O)ccc1O
InChIKey: MOQNWTYYZUVPQT-WBMJQRKESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 after 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 2.61, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): COc1cc([C@H]2OC[C@H]([C@@H](O)c3ccc(O)c(OC)c3)[C@@H]2CO)ccc1O
InChIKey: MWQRAOGWLXTMIC-WZBLMQSHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 after 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.41, ALogP 2.14, HBA 7, HBD 4, PSA 108.61, QED 0.61
Compound (SMILES): COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@H]2CO)ccc1O
InChIKey: SNZZAHRDXCGWEM-CKFHNAJUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 after 30 mins by fluorometric assay
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 346.38, ALogP 2.35, HBA 6, HBD 4, PSA 99.38, QED 0.62
Compound (SMILES): COc1cc([C@@H]2Oc3cc(CCCO)ccc3O[C@H]2CO)ccc1O
InChIKey: VSJGYMSTWHUFMX-OALUTQOASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 after 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.38, ALogP 2.2, HBA 6, HBD 3, PSA 88.38, QED 0.74
Compound (SMILES): O=C1C=C(Cc2ccccc2)C(=O)C=C1O
InChIKey: PLWQOGAEWDNIFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.22, ALogP 1.75, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): O=C1C=C(Cc2ccc3ccccc3c2)C(=O)C=C1O
InChIKey: QEGICUFYTZGKRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-LO in human PMNL using arachidonic acid preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 2.9, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: YOGIUKKDKOWWHX-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.01, ALogP 7.21, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: ULCPSNSFZVTANO-RLSLOFABSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.01, ALogP 6.18, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: NJQWANVVYVPHJE-KHOMTPLRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 530.02, ALogP 6.52, HBA 4, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1NC(=O)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: PIBRONKWELTHEW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 523.97, ALogP 7.09, HBA 4, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): O=C(O)c1cccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c1
InChIKey: CBDFUANPRUDRNM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 523.97, ALogP 7.09, HBA 4, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
InChIKey: OLLRSJLKNAIFCJ-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.41, ALogP 7.75, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(C(F)(F)F)c1
InChIKey: KJWQNECZDCDIEY-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.96, ALogP 8.11, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: HIWINEVODQLROO-SANMLTNESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 553.99, ALogP 7.1, HBA 5, HBD 2, PSA 93.45, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIKey: OIQZHSZBMGTVJJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 537.99, ALogP 7.02, HBA 4, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIKey: OTFYNSKFYNUAPX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 552.02, ALogP 7.41, HBA 4, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIKey: BUMKTRDFDBRQOT-NDEPHWFRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 570.01, ALogP 7.55, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): O=C(Nc1ccc(OC2(C(=O)O)CC2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: QIOGTBSZDDTWRV-MHZLTWQESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 598.02, ALogP 7.53, HBA 5, HBD 2, PSA 93.45, QED 0.22
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: KSVNINQFRNXTCN-SZCFDOLESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.04, ALogP 6.76, HBA 4, HBD 2, PSA 84.22, QED 0.34
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CC1
InChIKey: LFPOULBZNPCWSF-WNLMNSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 544.04, ALogP 6.91, HBA 4, HBD 2, PSA 84.22, QED 0.34
Compound (SMILES): O=C(O)CO[C@H]1CC[C@H](NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)nc3)nc3cc(F)c(F)cc32)CC1
InChIKey: XJQKDPYDFNUISK-DGUDUIIESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 561.03, ALogP 5.68, HBA 6, HBD 2, PSA 106.34, QED 0.34
Compound (SMILES): Cc1nc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)sc1C(=O)O
InChIKey: BJLCEFDFIQCWIA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 545.01, ALogP 6.86, HBA 6, HBD 2, PSA 97.11, QED 0.28
Compound (SMILES): O=C(O)c1sc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)nc1C(F)(F)F
InChIKey: TXEYKZGDICALBP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 598.98, ALogP 7.57, HBA 6, HBD 2, PSA 97.11, QED 0.22
Compound (SMILES): O=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)nc1
InChIKey: SRTGJTIYMZNURG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 524.96, ALogP 6.49, HBA 5, HBD 2, PSA 97.11, QED 0.3
Compound (SMILES): O=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cn1
InChIKey: LGMOXBHLKIQFGI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 524.96, ALogP 6.49, HBA 5, HBD 2, PSA 97.11, QED 0.3
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: BFWQNCCFSCRIGZ-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 565.99, ALogP 6.71, HBA 6, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)ccc32)c(F)c1
InChIKey: ZEZBGNHZVYOPGB-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 523.97, ALogP 7.09, HBA 4, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3ccccc32)c(C(F)(F)F)c1
InChIKey: HGULPEXUXHAGBL-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 555.98, ALogP 7.83, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)nc2)nc2cc(F)c(F)cc21
InChIKey: QKMXGMCRHRHLJA-KEWLPNKHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 531, ALogP 5.91, HBA 5, HBD 2, PSA 97.11, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(OC)n1
InChIKey: UBXGEZISKCURBV-RPPIVITFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 556.61, ALogP 5.27, HBA 7, HBD 2, PSA 115.57, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(Cl)n1
InChIKey: MHXBXKCNLBAHRJ-UAVUOLJFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 561.03, ALogP 5.92, HBA 6, HBD 2, PSA 106.34, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2c(C)ccc3c(N)nc(C)nc23)cn1
InChIKey: AFUOQOPEBBSLNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 2.48, HBA 6, HBD 2, PSA 103.02, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)cc3c(N)nc(C)nc23)cn1
InChIKey: SCPDXZXMMJTDRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.36, ALogP 2.48, HBA 6, HBD 2, PSA 103.02, QED 0.77
Compound (SMILES): Cc1nc(N)c2ccc(C)c(C(=O)Nc3ccn[nH]3)c2n1
InChIKey: JBGZHQNGVBHRRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 282.31, ALogP 1.8, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2ccn[nH]2)c2nc(C)nc(N)c2c1
InChIKey: ICOTWOFYQBMZHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 282.31, ALogP 1.8, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): Cc1nc(N)c2cc(CN3CCOCC3)cc(C(=O)Nc3ccn[nH]3)c2n1
InChIKey: VKWYBOKTTPEQRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.41, ALogP 1.33, HBA 7, HBD 3, PSA 122.05, QED 0.64
Compound (SMILES): Cc1nc(N)c2cc(CN(C)C)cc(C(=O)Nc3ccn[nH]3)c2n1
InChIKey: PHDLAZOKWSFGCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 325.38, ALogP 1.56, HBA 6, HBD 3, PSA 112.82, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1
InChIKey: LMTXZFZMGKTSOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 293.33, ALogP 2.48, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)ccc3c(N)nc(C)nc23)cn1
InChIKey: MHRRALTXJDWHCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.36, ALogP 2.78, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C)nc2)c2nc(C)nc(N)c2c1
InChIKey: AAKOOCDMPALFJX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 307.36, ALogP 2.78, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1nc(N)c2cccc(C(=O)Nc3ccc(N(C)C)nc3)c2n1
InChIKey: INPIJXDBDSYVCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.37, ALogP 2.23, HBA 6, HBD 2, PSA 97.03, QED 0.77
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N(C)C)nc2)c2nc(C)nc(N)c2c1
InChIKey: HIZGYFOCXKUCTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 336.4, ALogP 2.54, HBA 6, HBD 2, PSA 97.03, QED 0.76
Compound (SMILES): Cc1nc(N)c2cccc(C(=O)Nc3cnc4[nH]ccc4c3)c2n1
InChIKey: JOSFZQUMBPOYBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.34, ALogP 2.65, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): Cc1nc(N)c2ccc(C)c(C(=O)Nc3cnc4[nH]ccc4c3)c2n1
InChIKey: JWOCGEPGKWSBJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 332.37, ALogP 2.96, HBA 5, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c2nc(C)nc(N)c2c1
InChIKey: GBDPQXWRBIUFBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 332.37, ALogP 2.96, HBA 5, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): Cc1nc(N)c2cccc(C(=O)Nc3cn[nH]c3)c2n1
InChIKey: RDPWIYUOSKRMLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 268.28, ALogP 1.5, HBA 5, HBD 3, PSA 109.58, QED 0.65
Compound (SMILES): Cc1cc(C(=O)Nc2cn[nH]c2)c2nc(C)nc(N)c2c1
InChIKey: CSRASQPNXGJFFI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescene polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.31, ALogP 1.8, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): O=C1C=C(c2cccc([N+](=O)[O-])c2)C(=O)C=C1O
InChIKey: HOBVJVODWUZXFG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 245.19, ALogP 1.57, HBA 5, HBD 1, PSA 97.51, QED 0.48
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(CCCC)c3ccc(C)cc23)c2ccccc21
InChIKey: DAKKQKNNVJTIFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.62, ALogP 8.18, HBA 2, HBD 0, PSA 22, QED 0.2
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(COc4ccccc4)cccc23)C1(C)C
InChIKey: LEVWTKNVOKUUQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant ERK1 expressed in E.coli after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: HEECBHPHEJLGSX-UUSSSYRCSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.84, ALogP 4.1, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: GLRILJLJSBHYAR-GXTWGEPZSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.86, ALogP 4.02, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-UUSSSYRCSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-kit kinase in cell free system after 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: HZJBJCWWHLYIKV-GXTWGEPZSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-kit kinase in cell free system after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.31, ALogP 4.18, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: HEECBHPHEJLGSX-MDUKQBBOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.84, ALogP 4.1, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-MDUKQBBOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta expressed in insect cells after 30 mins
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8