lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(C(=O)c2ccccc2)n(COCc2ccccc2)c(=O)n(O)c1=O
InChIKey: OZJBFZBYZYCWDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 380.4, ALogP 2.21, HBA 7, HBD 1, PSA 90.53, QED 0.5
Compound (SMILES): CCc1c(C(=O)c2ccccc2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: XDLYHOODTYRWHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.39, ALogP 2.35, HBA 7, HBD 1, PSA 90.53, QED 0.49
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: BFIHHAHRELSFNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 426.44, ALogP 2.97, HBA 7, HBD 1, PSA 90.53, QED 0.46
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccccc2)c(=O)n(O)c1=O
InChIKey: BOWRCKMRCGDSPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 408.45, ALogP 2.83, HBA 7, HBD 1, PSA 90.53, QED 0.48
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: SZAXCRJMFRDHIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.47, ALogP 3.01, HBA 7, HBD 1, PSA 90.53, QED 0.33
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2cc[nH]c12
InChIKey: IOAHDHUZGJTQFJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.93, HBA 1, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cc(C(N)=O)c3[nH]ccc3c2)c1
InChIKey: XTUGPYDOTAWLHI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.28, ALogP 2.81, HBA 2, HBD 2, PSA 82.67, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(N)=O)c3[nH]ccc3c2)cc1
InChIKey: BQWHIFFLANBUPP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.38, ALogP 2.31, HBA 3, HBD 3, PSA 105.05, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccccc2Cl)cc2cc[nH]c12
InChIKey: MDOYGZKPHGICFD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.72, ALogP 3.59, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2cccc(Cl)c2)cc2cc[nH]c12
InChIKey: ZGJJDVFYTUIBGI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.72, ALogP 3.59, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)cc2cc[nH]c12
InChIKey: SLDKXLRAQJSZMW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.72, ALogP 3.59, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2cccc(CO)c2)cc2cc[nH]c12
InChIKey: OZUKSMOQTGVDDM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 2.43, HBA 2, HBD 3, PSA 79.11, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccc(CO)cc2)cc2cc[nH]c12
InChIKey: BJSGFMRWYBPCAJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 2.43, HBA 2, HBD 3, PSA 79.11, QED 0.68
Compound (SMILES): COc1ccncc1-c1cc(C(N)=O)c2[nH]ccc2c1
InChIKey: LFTVIGAUPYXAOT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.29, ALogP 2.34, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): NC(=O)c1cc(-c2cc3ccccc3o2)cc2cc[nH]c12
InChIKey: QQFFFQGAFJUDEI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.3, ALogP 3.68, HBA 2, HBD 2, PSA 72.02, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCCNC3)c[nH]c12
InChIKey: WEDULMQJBAQTCR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.41, ALogP 3.4, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCNCC3)c[nH]c12
InChIKey: VNEKCIHPKSZINU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.4, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: ZJPQAWUONSYBKW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.55, ALogP 3.85, HBA 3, HBD 2, PSA 96.26, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: OOGDWJHWYGKNPI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 425.55, ALogP 3.85, HBA 3, HBD 2, PSA 96.26, QED 0.65
Compound (SMILES): CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: UCPWBEUDVDWSCD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.53, ALogP 3.46, HBA 3, HBD 2, PSA 96.26, QED 0.67
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c[nH]c12
InChIKey: BMOPCAUVXKIAKQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.02, ALogP 5.16, HBA 3, HBD 2, PSA 96.26, QED 0.4
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1
InChIKey: PRAXUIQVVJSJMP-XDSPJLLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 734.76, ALogP 8.3, HBA 7, HBD 1, PSA 93.05, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1
InChIKey: XFJSBMXXKPHIIX-NOCHOARKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 699.72, ALogP 7.25, HBA 7, HBD 1, PSA 78.49, QED 0.14
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCN(C)C)c1
InChIKey: GLYFGYIXZOBFGF-GPOMZPHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 712.76, ALogP 7.16, HBA 7, HBD 1, PSA 72.5, QED 0.14
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCNS(C)(=O)=O)c1
InChIKey: TYDNACGHSINKSF-GPOMZPHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 776.82, ALogP 6.54, HBA 8, HBD 2, PSA 115.43, QED 0.12
Compound (SMILES): CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: QSMZHNDKHVVMTF-XDSPJLLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 769.81, ALogP 7.31, HBA 7, HBD 3, PSA 110.39, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1
InChIKey: VHSIEYYFBUUDJV-NOCHOARKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 713.74, ALogP 7.37, HBA 7, HBD 2, PSA 89.49, QED 0.14
Compound (SMILES): CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: QDNROJXIPJKYJU-CEBSZYIUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 767.79, ALogP 7.8, HBA 8, HBD 1, PSA 95.56, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
InChIKey: CGKWKTZGGPMTQN-AQZQMVTRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 739.74, ALogP 7.32, HBA 7, HBD 2, PSA 106.56, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)O)CC2)c1
InChIKey: ZPWZLFQVLHYFSM-GPOMZPHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 753.76, ALogP 7.86, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)C(=O)O)c1
InChIKey: KVNPGGYBLPCJSE-NOCHOARKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 741.75, ALogP 7.71, HBA 7, HBD 2, PSA 106.56, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC(C)(C)C(=O)O)c1
InChIKey: MVXIVGJQLGJBTD-GPOMZPHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 755.78, ALogP 8.1, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCC(C)(C)C(=O)O)c1
InChIKey: NASKVDWGYKOGBO-XDSPJLLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 769.81, ALogP 8.49, HBA 7, HBD 2, PSA 106.56, QED 0.11
Compound (SMILES): CCC(CC)(CCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1)C(=O)O
InChIKey: CGMNUBKHKAKYOW-AARKOHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 783.83, ALogP 8.88, HBA 7, HBD 2, PSA 106.56, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC2(C(=O)O)CCCC2)c1
InChIKey: ZDTOKBCZSLOGNR-AARKOHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 781.82, ALogP 8.64, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC[C@](C)(OC)C(=O)O)c1
InChIKey: QAIDCNOXZMESAW-JMUKJWEXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 771.78, ALogP 7.48, HBA 8, HBD 2, PSA 115.79, QED 0.11
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1
InChIKey: HGQHCYUSXPTRID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by HRTF
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.51, ALogP 3.19, HBA 10, HBD 1, PSA 98.81, QED 0.43
Compound (SMILES): c1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(-c3cn[nH]c3)cc2n1
InChIKey: GMOGCDFLNRXOJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by HRTF
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.48, ALogP 3.18, HBA 9, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(-c6cn[nH]c6)cc5n4)cc3)n2)cn1
InChIKey: BMZLRKZLCCIVNX-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.49, ALogP 4.71, HBA 8, HBD 2, PSA 110.09, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc3c2)cn1
InChIKey: XQHYPIHJXWTXPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by HRTF
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.49, ALogP 4.42, HBA 9, HBD 1, PSA 99.23, QED 0.42
Compound (SMILES): Cc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cn1
InChIKey: YLCVJWYVKHOSRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by HRTF
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.53, ALogP 4.16, HBA 9, HBD 1, PSA 93.88, QED 0.41
Compound (SMILES): Cn1cc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cn1
InChIKey: MMCVYWQYORICCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by HRTF
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.51, ALogP 3.19, HBA 10, HBD 1, PSA 98.81, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cc1F
InChIKey: OOOZOACKEXWXQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by HRTF
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.53, ALogP 4.61, HBA 9, HBD 1, PSA 90.22, QED 0.36
Compound (SMILES): c1cc(-c2nccs2)c2nc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2c1
InChIKey: RQUGSKZRACGFFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by HRTF
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.54, ALogP 3.91, HBA 10, HBD 1, PSA 93.88, QED 0.43
Compound (SMILES): c1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cc1
InChIKey: BILUVSXSPJVCMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by HRTF
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.52, ALogP 4.46, HBA 8, HBD 1, PSA 80.99, QED 0.42
Compound (SMILES): COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(C)n5)cc4)nc23)cc1F
InChIKey: NCUDSKLYBDQTIW-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.46, ALogP 5.08, HBA 7, HBD 1, PSA 77.75, QED 0.42
Compound (SMILES): Cc1ncn(-c2ccc(Nc3ncc4cccc(-c5nccs5)c4n3)cc2)n1
InChIKey: BMPQHQFIJBXIOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by HRTF
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.46, ALogP 4.39, HBA 8, HBD 1, PSA 81.41, QED 0.49
Compound (SMILES): COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc23)cc1F
InChIKey: PXUXFHCHDUJREO-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 489.51, ALogP 5.83, HBA 8, HBD 1, PSA 90.64, QED 0.31
Compound (SMILES): Cc1ccc(-c2cccc3cnc(Nc4ccc5c(c4)OCO5)nc23)cn1
InChIKey: FUDMBWNGRHHUHL-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.39, ALogP 4.47, HBA 6, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): Cc1ccc(-c2cccc3cnc(NC4CCC(O)CC4)nc23)cn1
InChIKey: GGSIOFMZSJTMMB-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 334.42, ALogP 3.72, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): Cc1ccc(-c2cccc3cnc(N[C@H]4CC[C@@H](C(=O)N5CCCC5)CC4)nc23)cn1
InChIKey: YYDXTCLVCUQGMO-RVWIWJKTSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.54, ALogP 4.59, HBA 5, HBD 1, PSA 71.01, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1
InChIKey: GIIITGYQMLZQJE-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.96, ALogP 3.84, HBA 10, HBD 1, PSA 98.81, QED 0.4
Compound (SMILES): CC(C)n1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1
InChIKey: PYFMPAWBPVAOQN-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 516.01, ALogP 4.89, HBA 10, HBD 1, PSA 98.81, QED 0.34
Compound (SMILES): Cc1c(-c2cnn(C)c2)ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc12
InChIKey: LYOQNNXXHVGLRC-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.54, ALogP 3.5, HBA 10, HBD 1, PSA 98.81, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2C2CC2)cn1
InChIKey: SVIZILSXAQTEQC-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.58, ALogP 4.07, HBA 10, HBD 1, PSA 98.81, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2-c2cnn(C)c2)cn1
InChIKey: YSXBDGQITSROHI-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 533.6, ALogP 3.59, HBA 12, HBD 1, PSA 116.63, QED 0.34
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2-c2ccccc2)cn1
InChIKey: CEANXNAMUUCBQK-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.61, ALogP 4.86, HBA 10, HBD 1, PSA 98.81, QED 0.33
Compound (SMILES): COc1c(-c2cnn(C)c2)ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc12
InChIKey: XNLNCNYXYAAOEA-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of c-Jun
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.54, ALogP 3.2, HBA 11, HBD 1, PSA 108.04, QED 0.39
Compound (SMILES): CCCN(CC(C)C)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: WQCPRDLCQLSJEB-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 312.46, ALogP 4.21, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CN(C)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: POFUCJDEJGFAAC-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 242.32, ALogP 2.4, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CC(C)C)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: MWJQJAAIZHSGLU-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 284.45, ALogP 4.39, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1
InChIKey: DVYBIZHLZSDANU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound is evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-8-OH- -DPAT in rat brain cortex
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.57, ALogP 3.31, HBA 7, HBD 0, PSA 43.67, QED 0.76
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: BGQKMAPKUALMFZ-XIFFEERXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was tested for inhibition against rat Bradykinin receptor B1
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 584.81, ALogP 6.42, HBA 5, HBD 2, PSA 80.28, QED 0.39
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: WIYQBPUJBIMONN-DHUJRADRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was tested for inhibition against rat Bradykinin receptor B1
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 606.82, ALogP 6.47, HBA 5, HBD 2, PSA 80.28, QED 0.29
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: QLODTSDJKHVWDH-YTTGMZPUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIPR assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 579.75, ALogP 5.68, HBA 6, HBD 2, PSA 93.17, QED 0.38
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(c2ccc(C)cc2)c2ccccc21
InChIKey: ZOTHFGCMZWDGAH-UMSFTDKQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was tested for inhibition against rat Bradykinin receptor B1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 592.79, ALogP 6.19, HBA 5, HBD 2, PSA 80.28, QED 0.34
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@H]1CNCCO1.CS(=O)(=O)O
InChIKey: JDFGAOJLDPTWBF-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Binding affinity against 5-hydroxytryptamine 6 receptor from CHO cell membranes using [3H]5-HT as the radioligand.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): CC(C)N1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: IYORGOXMPWDJAV-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.05, ALogP 4.82, HBA 3, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: GJZWWIMXGJBWFD-HAEFCHRDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: COGUASSENRQBTI-KMIIZFTKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.33, ALogP 6.7, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.Cl
InChIKey: NGIKZWFLDYXFHS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.95, ALogP 4.19, HBA 7, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC/C=C/CN1CCCC1.Cl
InChIKey: GLWMVLJYJDOISA-FXRZFVDSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.92, ALogP 5.21, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): COc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.O=C(O)/C=C/C(=O)O
InChIKey: SBJYMZFLZDJYDG-SOVXRMODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from kappa opioid receptor
Measurement: Ki = 3911 nM (pChEMBL 5.409999847412109)
Descriptors: MW 428.53, ALogP 3.88, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): CCOP(=O)([O-])N[C@H](C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC.[K+].[K+]
InChIKey: JGKFJJVJDZEWML-WVZYDNCESA-L
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial Collagenase
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 549.56, ALogP 2.63, HBA 6, HBD 5, PSA 163.29, QED 0.2
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIKey: LALFOYNTGMUKGG-BGRFNVSISA-L
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1
InChIKey: GIIJJSVNYMYHHB-RVDMUPIBSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 310.38, ALogP 3.59, HBA 4, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: FHDPQTHZTKXVCW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): c1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
InChIKey: FXDWNCFVVOSWKM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 454.58, ALogP 5.77, HBA 7, HBD 2, PSA 75.2, QED 0.31
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: IHXFHHOZRJEQBX-JYFHCDHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 509.05, ALogP 5.05, HBA 5, HBD 1, PSA 60.03, QED 0.41
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(C(N)=O)c3)nc3ccccc32)n1
InChIKey: FZSPKQZLGNEFOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.38, ALogP 1.94, HBA 8, HBD 3, PSA 137.63, QED 0.51
Compound (SMILES): CNC(=O)Nc1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)cc1
InChIKey: LYZVYVLSMGRTPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.42, ALogP 2.6, HBA 8, HBD 4, PSA 135.67, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)cc1
InChIKey: XOVOMIOHGLZGJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.41, ALogP 2.8, HBA 8, HBD 3, PSA 123.64, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)c1
InChIKey: BZADPNSXDHLYCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.41, ALogP 2.8, HBA 8, HBD 3, PSA 123.64, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccc4cc[nH]c4c3)nc3ccccc32)n1
InChIKey: BFUAMEMDRSZWDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.39, ALogP 3.33, HBA 7, HBD 3, PSA 110.33, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccc4cn[nH]c4c3)nc3ccccc32)n1
InChIKey: GOVRODSIEWESJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.38, ALogP 2.72, HBA 8, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccn(C)n3)nc3ccccc32)n1
InChIKey: YGMCOBDMWUYNPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 321.35, ALogP 1.58, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccn(C(F)F)n3)nc3ccccc32)n1
InChIKey: BWVQDRRLGFHKGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 357.33, ALogP 2.44, HBA 9, HBD 2, PSA 112.36, QED 0.58
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccon3)nc3ccccc32)n1
InChIKey: RYMLCKLNKBGUNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 308.31, ALogP 1.83, HBA 9, HBD 2, PSA 120.57, QED 0.59
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3n[nH]c4ccccc34)nc3ccccc32)n1
InChIKey: FYQVTANPXKLEIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 357.38, ALogP 2.72, HBA 8, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cn[nH]c3)nc3ccccc32)n1
InChIKey: BZELSFNDGGUXOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 307.32, ALogP 1.57, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccnn3C)nc3ccccc32)n1
InChIKey: GFRZOOOOSJLVAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.35, ALogP 1.58, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)o1
InChIKey: LKZTUGNQRBBSGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.37, ALogP 1.8, HBA 9, HBD 3, PSA 136.78, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3nc[nH]n3)nc3ccccc32)n1
InChIKey: WKVMHMOLOLXPPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 308.31, ALogP 0.96, HBA 9, HBD 3, PSA 136.11, QED 0.51
Compound (SMILES): Cc1nc(N)nc(-n2c(NC3CCOCC3)nc3ccccc32)n1
InChIKey: RYLZKJJWQWEHSZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.38, ALogP 1.69, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: QVKFMCDAOONIMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.35, ALogP 2.03, HBA 8, HBD 3, PSA 109.23, QED 0.53
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: XPLCDRVACNNQQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 346.36, ALogP 1.92, HBA 9, HBD 3, PSA 133.02, QED 0.47
Compound (SMILES): Cc1nc(NCCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: XOMIZGULIHREBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 360.39, ALogP 2.31, HBA 9, HBD 3, PSA 133.02, QED 0.45
Compound (SMILES): C#CCNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: SSYRSGUUTKCTEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.37, ALogP 2.03, HBA 8, HBD 3, PSA 109.23, QED 0.47
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3cc(F)c(F)cc32)n1
InChIKey: UYGNWAJINJYMSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 343.3, ALogP 1.85, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1
InChIKey: XDXNXAQKAHUCSV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 362.43, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2C)CC1
InChIKey: SIYPEYKSXSWWFT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 410.91, ALogP 3.71, HBA 5, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(C)n2)CC1
InChIKey: SFBJQTXZKXTYKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 410.91, ALogP 3.71, HBA 5, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: GXZNBYLIQYWZLV-BKMJKUGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 509.05, ALogP 5.65, HBA 5, HBD 1, PSA 60.03, QED 0.38
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCNC(=O)c2cccc(Cl)c2)cc1
InChIKey: GGPDSNHLDADOIF-RPLLCQBOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 523.07, ALogP 5.44, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCc2nc3ccc(Cl)cc3[nH]2)cc1
InChIKey: LLWKBGRAWPNWFD-WIOPSUGQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.07, ALogP 6.13, HBA 5, HBD 1, PSA 59.61, QED 0.27
Compound (SMILES): COc1ccc([C@H]2CN(CCCC3CCOCC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: IHNSUBDSHNRLFA-BKMJKUGQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 471.04, ALogP 5.6, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): COc1ccc([C@H]2CN(CCC3CCOCC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: KGFPROOGUUWDFD-SQJMNOBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.01, ALogP 5.21, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1ccc([C@H]2CN(CCC3CCS(=O)(=O)CC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: CYYAXTCZGPRATM-SQJMNOBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.08, ALogP 4.61, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): COc1ccc([C@H]2CN(CCC3(O)CCOCC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: OLINDOIRFAZHRH-GBXCKJPGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 473.01, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc([C@H]2CN(CCCN(C)S(C)(=O)=O)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: KWOZNWZEDSFXDB-WMZHIEFXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.06, ALogP 3.67, HBA 5, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): COc1ccc([C@H]2CN(CCCN(C)S(=O)(=O)c3ccccc3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: TWNPKIQHYYMCGF-NEKDWFFYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 556.13, ALogP 5.1, HBA 5, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): COc1ccc([C@H]2CN(CCCN3CCCC3=O)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: LXUYAULCTIKKQB-GBXCKJPGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.01, ALogP 4.41, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCC(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: NKKHDYJGPIYHBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535.58, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: FMXAKYUKNGWYKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1C
InChIKey: HGCKNDJQWNRSRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.06, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(CC)C(=O)O)c(C)c1C
InChIKey: DBXQFQRUXGQRKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 544.11, ALogP 7.17, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(CCC)C(=O)O)c(C)c1C
InChIKey: TVYFEFQAQHPRJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 558.14, ALogP 7.56, HBA 4, HBD 1, PSA 83.91, QED 0.25
Compound (SMILES): CCCCC(Oc1ccc(S(=O)(=O)N(CCCC)c2cccc(-c3ccc(Cl)cc3)c2C)c(C)c1C)C(=O)O
InChIKey: GLHMAPVHIXHAJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 572.17, ALogP 7.95, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(O[C@@H](C)C(=O)O)c(C)c1C
InChIKey: FMXAKYUKNGWYKW-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(O[C@H](C)C(=O)O)c(C)c1C
InChIKey: FMXAKYUKNGWYKW-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C2CCCCC2)c1
InChIKey: NVKZKIFSGZJJKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 584.18, ALogP 8.21, HBA 4, HBD 1, PSA 83.91, QED 0.25
Compound (SMILES): CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: SZPWYHRMRFNOHH-GHTZIAJQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.47, ALogP 4.12, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: DUBRLRRJAJGWMU-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.45, ALogP 3.79, HBA 4, HBD 3, PSA 70.59, QED 0.33