lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
InChIKey: XIQNNSMTTLQUTR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 457.55, ALogP 2.05, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(C)c3ccccc3)CC2)cc1
InChIKey: WXIYDIUGDDBCAM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.59, ALogP 2.71, HBA 6, HBD 2, PSA 116.25, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1
InChIKey: RBTIHKNARDNLNU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 465.57, ALogP 1.91, HBA 6, HBD 2, PSA 116.25, QED 0.34
Compound (SMILES): COCCCNc1snc(O)c1C#N
InChIKey: QNTRTBOLYCXTBK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 213.26, ALogP 1.17, HBA 6, HBD 2, PSA 78.17, QED 0.72
Compound (SMILES): CC(C)Nc1snc(O)c1C#N
InChIKey: ICBHXHRZCQZOGU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 183.24, ALogP 1.54, HBA 5, HBD 2, PSA 68.94, QED 0.73
Compound (SMILES): N/C(=N\CC1CCCCC1)c1c(O)nsc1Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UWEUTJYJYUTGNS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 409.9, ALogP 4.44, HBA 7, HBD 3, PSA 126.67, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(CC#CC)CC2)cc1
InChIKey: YLPGDDBCDVVMDA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 418.52, ALogP 1.47, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(C)=O)CC2)cc1
InChIKey: NPWNPFHGYNOBOO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 408.48, ALogP 1, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCN3CCOCC3)CC2)cc1
InChIKey: ZYSAKJROYRNRCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 252.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.5, ALogP 3, HBA 4, HBD 0, PSA 18.95, QED 0.74
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCN3CCCCC3)CC2)cc1
InChIKey: QVIIDWWABZYHCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.53, ALogP 4.16, HBA 3, HBD 0, PSA 9.72, QED 0.72
Compound (SMILES): COc1ccccc1Nc1snc(O)c1C(=N)NCC1CCCCC1
InChIKey: ALESYQUIIKULGD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 360.48, ALogP 4.1, HBA 6, HBD 4, PSA 90.26, QED 0.46
Compound (SMILES): N/C(=N\CC1CCCCC1)c1c(O)nsc1Nc1ccc(Cl)cc1
InChIKey: WOBDOOBPYKHKGX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.9, ALogP 4.53, HBA 5, HBD 3, PSA 83.53, QED 0.54
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCN3CCCC3)CC2)cc1
InChIKey: VFHWFWNFMSLODT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 385.5, ALogP 3.77, HBA 3, HBD 0, PSA 9.72, QED 0.75
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CYNVKODZVQUAQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 2127.4 nM (pChEMBL 5.670000076293945)
Descriptors: MW 474.56, ALogP 4.23, HBA 5, HBD 0, PSA 40.85, QED 0.42
Compound (SMILES): N/C(=N\CC1CCCCC1)c1c(O)nsc1Nc1cccc(Cl)c1
InChIKey: HSYUUHRMZMFBCA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.9, ALogP 4.53, HBA 5, HBD 3, PSA 83.53, QED 0.54
Compound (SMILES): N/C(=N\CC1CCCCC1)c1c(O)nsc1Nc1cccc(Br)c1
InChIKey: OMTITURCOLXQIQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.35, ALogP 4.64, HBA 5, HBD 3, PSA 83.53, QED 0.5
Compound (SMILES): N/C(=N\CC1CCCCC1)c1c(O)nsc1Nc1ccc(Br)cc1
InChIKey: XUOULIHLUHFOPO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.35, ALogP 4.64, HBA 5, HBD 3, PSA 83.53, QED 0.5
Compound (SMILES): CC1=C(CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)C2CCCCC2=N1
InChIKey: NCZRUTJVTDTOAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 1210.2 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.6, ALogP 5.55, HBA 4, HBD 0, PSA 35.91, QED 0.55
Compound (SMILES): Cc1cc2c(cc1CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)OCO2
InChIKey: VSCFNMVKECXBMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 1136.2 nM (pChEMBL 5.949999809265137)
Descriptors: MW 436.5, ALogP 4.91, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): N/C(=N\CC1CCCCC1)c1c(O)nsc1Nc1cccnc1
InChIKey: JMOMCKVGPSOCIQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 331.44, ALogP 3.27, HBA 6, HBD 3, PSA 96.42, QED 0.58
Compound (SMILES): COC(=O)c1ccc(Nc2snc(O)c2C(=N)NCC2CCCCC2)cc1
InChIKey: DYTOKIJZRBPJGY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 388.49, ALogP 3.87, HBA 7, HBD 4, PSA 107.33, QED 0.34
Compound (SMILES): COc1cc(Br)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1OC
InChIKey: CZQFKRLBBDIJNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 517.41, ALogP 5.65, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): N#Cc1ccccc1-c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: WDHBXSBNUQDWLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 479.57, ALogP 6.41, HBA 3, HBD 0, PSA 30.27, QED 0.32
Compound (SMILES): COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: QRXAOOQIACOJRH-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 in MT4 cell line
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 338.34, ALogP 3.24, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): COc1c2c(c(O)c3nccnc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: BAJWLNLSCCLHBD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity in HIV1 integrase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.33, ALogP 2.64, HBA 5, HBD 1, PSA 75.55, QED 0.79
Compound (SMILES): N/C(=N\CC1CCCCC1)c1c(O)nsc1Nc1ccccc1F
InChIKey: CAFSCBMJZJHLFL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 348.45, ALogP 4.02, HBA 5, HBD 3, PSA 83.53, QED 0.56
Compound (SMILES): COc1ccc(Nc2snc(O)c2C#N)cc1
InChIKey: DFPDZNDCCOOZOD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.28, ALogP 2.47, HBA 6, HBD 2, PSA 78.17, QED 0.87
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1[N+](=O)[O-]
InChIKey: WKIRYATXQYHZBF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.25, ALogP 2.37, HBA 7, HBD 2, PSA 112.08, QED 0.65
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]
InChIKey: OSZNNLWOYWAHSS-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc2cccnc2c1O
InChIKey: CXSATMSLNBALME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.3, ALogP 3.01, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): COc1c2c(c(O)c3c1NCCN3)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: GKMGHTMCUDGAPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity in HIV1 integrase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 343.36, ALogP 2.53, HBA 5, HBD 3, PSA 73.83, QED 0.75
Compound (SMILES): COc1c2c(c(O)c3ncn(Cc4ccccc4)c13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: MLWJVBCUDAIKNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity in HIV1 integrase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.44, ALogP 4.09, HBA 5, HBD 1, PSA 67.59, QED 0.53
Compound (SMILES): N#Cc1c(O)nsc1Nc1cccc([N+](=O)[O-])c1
InChIKey: GBXLUSPIADSJRX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.25, ALogP 2.37, HBA 7, HBD 2, PSA 112.08, QED 0.65
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccc([N+](=O)[O-])cc1
InChIKey: NSZLUISWKRAIFG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.25, ALogP 2.37, HBA 7, HBD 2, PSA 112.08, QED 0.65
Compound (SMILES): N#Cc1c(O)nsc1NCCc1ccc(O)cc1
InChIKey: SKYUFTPOUPLUMH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 261.31, ALogP 2.08, HBA 6, HBD 3, PSA 89.17, QED 0.78
Compound (SMILES): N#Cc1c(O)nsc1Nc1cccnc1
InChIKey: ICKUVISRLSNBKY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 218.24, ALogP 1.86, HBA 6, HBD 2, PSA 81.83, QED 0.8
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1Nc1snc(O)c1C(=N)NCC1CCCCC1
InChIKey: HRWBEPZHUGPFIO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 405.48, ALogP 4, HBA 8, HBD 4, PSA 133.4, QED 0.24
Compound (SMILES): O=C1c2c(cc3cccnc3c2O)CN1Cc1ccc(F)cc1
InChIKey: BMUUVWUJLQRESL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 308.31, ALogP 3.24, HBA 3, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIKey: XLWGCKMTRJTQLH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.32, ALogP 2.88, HBA 5, HBD 1, PSA 79.73, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)Oc1c2c(c(O)c3nccnc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: JTTLHFCYBBBDEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity in HIV1 integrase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.43, ALogP 1.82, HBA 7, HBD 1, PSA 112.93, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: QSPZTSNQZUHYRV-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 in MT4 cell line
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.45, ALogP 2.42, HBA 6, HBD 1, PSA 100.04, QED 0.67
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1C(F)(F)F
InChIKey: RVAGAHLIJPXBEV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.25, ALogP 3.48, HBA 5, HBD 2, PSA 68.94, QED 0.89
Compound (SMILES): N#Cc1ccc(Nc2snc(O)c2C#N)cc1
InChIKey: SYPQRXGHZYJENE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 242.26, ALogP 2.34, HBA 6, HBD 2, PSA 92.73, QED 0.84
Compound (SMILES): COC(=O)c1cccc(Nc2snc(O)c2C#N)c1
InChIKey: COROHTXLUARPRB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 275.29, ALogP 2.25, HBA 7, HBD 2, PSA 95.24, QED 0.83
Compound (SMILES): Cc1ccc(Nc2snc(O)c2C(=N)NCC2CCCCC2)c(C)c1
InChIKey: NHSMXFIHGRRTAC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 358.51, ALogP 4.7, HBA 5, HBD 4, PSA 81.03, QED 0.46
Compound (SMILES): N/C(=N\CC1CCCCC1)c1c(O)nsc1Nc1cc(Cl)cc(Cl)c1
InChIKey: CPUDCYKVGVAEAL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.35, ALogP 5.18, HBA 5, HBD 3, PSA 83.53, QED 0.48
Compound (SMILES): CN(C)C(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIKey: LECMSGCIFVVUCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.37, ALogP 2.94, HBA 6, HBD 1, PSA 100.04, QED 0.67
Compound (SMILES): COc1cnc2c(O)c3c(c(OC)c2c1)CN(Cc1ccc(F)cc1)C3=O
InChIKey: NQHLSBKNTGZGQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity in HIV1 integrase
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 368.36, ALogP 3.25, HBA 5, HBD 1, PSA 71.89, QED 0.77
Compound (SMILES): COc1c2c(c(O)c3ncc(F)cc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: YSKCSWYRGDIMLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity in HIV1 integrase
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 356.33, ALogP 3.38, HBA 4, HBD 1, PSA 62.66, QED 0.78
Compound (SMILES): N#Cc1c(O)nsc1Nc1cccc(Br)c1
InChIKey: YQLZQRYEZJCHRH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.15, ALogP 3.23, HBA 5, HBD 2, PSA 68.94, QED 0.89
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccc(Cl)cc1
InChIKey: FTFJWXKUFGYKLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.7, ALogP 3.12, HBA 5, HBD 2, PSA 68.94, QED 0.86
Compound (SMILES): N/C(=N\CC1CCCCC1)c1c(O)nsc1Nc1ccc(Cl)cc1Cl
InChIKey: WBCQVYZRFOIYAD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 399.35, ALogP 5.18, HBA 5, HBD 3, PSA 83.53, QED 0.48
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CN3CCOCC3)CC2)cc1
InChIKey: BNKOGVVBAYMLMZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.58, ALogP 0.31, HBA 8, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): CN(C)C(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: HIYJXPDDEPYXAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.39, ALogP 3.3, HBA 5, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): CCOc1ccc(-c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)cc1
InChIKey: SWIBQBSOVYGWFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.46, ALogP 5.3, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CC(Nc1snc(O)c1C#N)c1ccccc1
InChIKey: XOUVUIQNOCLCPZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 245.31, ALogP 2.89, HBA 5, HBD 2, PSA 68.94, QED 0.87
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCCN(C)C)CC2)cc1
InChIKey: KSOLTKWEALJMDR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 479.6, ALogP 1.32, HBA 7, HBD 2, PSA 116.25, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)(CO)CO)CC2)cc1
InChIKey: NILIMKWDWHKQOZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.56, ALogP -0.03, HBA 8, HBD 4, PSA 153.47, QED 0.22
Compound (SMILES): CCOC(=O)c1cccc(-c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)c1
InChIKey: JQNVRDPQOJHULQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.47, ALogP 5.08, HBA 5, HBD 1, PSA 79.73, QED 0.42
Compound (SMILES): CCOC(=O)c1ccccc1-c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: XZBREEPFBNJFPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 456.47, ALogP 5.08, HBA 5, HBD 1, PSA 79.73, QED 0.42
Compound (SMILES): Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: RAORXBFLEWWYSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: EC50 = 2053 nM (pChEMBL 5.690000057220459)
Descriptors: MW 338.44, ALogP 3.61, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C21CC1
InChIKey: UYXRWKBJDQYPRT-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 in MT4 cell line
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 457.48, ALogP 2.91, HBA 6, HBD 1, PSA 100.04, QED 0.63
Compound (SMILES): CC[C@@]12CCC(=O)C(c3ccccc3)=C1c1ccc3[nH]ncc3c1C2
InChIKey: XMXSDIHLINKFLN-QFIPXVFZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 328.42, ALogP 4.79, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: SCHWUMPHNXKRIU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.2, ALogP 4.12, HBA 2, HBD 1, PSA 45.75, QED 0.84
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F
InChIKey: SBJQPCICDMXOFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.52, ALogP 4.14, HBA 5, HBD 0, PSA 51.24, QED 0.62
Compound (SMILES): O=C(O)c1ccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c(O)c1
InChIKey: MGQGAMMGXPWKQB-SXQSXHJWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.29, ALogP 1.84, HBA 6, HBD 4, PSA 122.71, QED 0.59
Compound (SMILES): O=C(O)c1cccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O
InChIKey: YWXJIOCNTWJBBS-BKHHGCLFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.29, ALogP 1.84, HBA 6, HBD 4, PSA 122.71, QED 0.59
Compound (SMILES): C[C@H]1c2c(ccc(Cl)c2Cl)[C@H]2CNC[C@H]21
InChIKey: OAZZLOFRPKQVFH-BWVDBABLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 242.15, ALogP 3.41, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): O=C(O)c1ccc2cc(C3CCCCC3)c(-c3ccccc3)nc2c1
InChIKey: VSZLFQFTLYETDE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.42, ALogP 5.65, HBA 2, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)cn2c1
InChIKey: QTRMFVAMRMWLMN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 319.4, ALogP 5.35, HBA 2, HBD 1, PSA 41.71, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccncc2)nc1
InChIKey: LNPMPEGFAKHQAB-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.41, ALogP 3.32, HBA 5, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): CCN(CC)CCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: MZWDQTXVXDSKQU-QCKNELIISA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 481.52, ALogP 6.23, HBA 4, HBD 0, PSA 45.14, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: GSLRAYXIFXOUFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 488.42, ALogP 5.25, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCCN2CCCC2)c1
InChIKey: NUADTUZMPQSMJY-HMZBKAONSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 493.53, ALogP 6.37, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)n4)ccc23)cc(OC)c1OC
InChIKey: CAPPESZVRYKZRD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 493.57, ALogP 4.73, HBA 8, HBD 1, PSA 92.53, QED 0.37
Compound (SMILES): c1ccc2[nH]c(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: GRTZXYPGMLGOPL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 238.25, ALogP 2.96, HBA 3, HBD 1, PSA 47.14, QED 0.71
Compound (SMILES): CCC1=C2c3ccc4[nH]ncc4c3CC2(CC)CCC1=O
InChIKey: LTTCWZPUBNOMTJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 280.37, ALogP 4.04, HBA 2, HBD 1, PSA 45.75, QED 0.9
Compound (SMILES): COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C21CC1
InChIKey: WFIXBTKQRNWAEU-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 in MT4 cell line
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.38, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): CCCC[C@@]12CCC(=O)C(CC)=C1c1ccc3[nH]ncc3c1C2
InChIKey: BRFOVRDNLUKMTR-FQEVSTJZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 308.43, ALogP 4.82, HBA 2, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): CCC12CCC(=O)C(C(=O)OC)=C1c1ccc3[nH]ncc3c1C2
InChIKey: MEWRVCQMJAABQU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 310.35, ALogP 2.8, HBA 4, HBD 1, PSA 72.05, QED 0.68
Compound (SMILES): COc1ccc(C2=CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: DAGCZIQXMUAAMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.49, ALogP 4.13, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(C2=C(C)CN(c3ccc(Cl)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: FATUSYRTNMACEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.97, ALogP 5.03, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COC(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O
InChIKey: QNTQTCHXEBCDES-AXPXABNXSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.32, ALogP 1.93, HBA 7, HBD 3, PSA 111.71, QED 0.63
Compound (SMILES): NC(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O
InChIKey: XCMLQFRCZHIGJB-YXZJEIOKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.31, ALogP 1.24, HBA 6, HBD 4, PSA 128.5, QED 0.58
Compound (SMILES): O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCC2)c1
InChIKey: HXCJZIBJTFITNI-QCKNELIISA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha-1A receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 479.5, ALogP 5.98, HBA 4, HBD 0, PSA 45.14, QED 0.44
Compound (SMILES): O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCCC2)c1
InChIKey: VDHJFMYZISLNOU-HMZBKAONSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.53, ALogP 6.37, HBA 4, HBD 0, PSA 45.14, QED 0.4
Compound (SMILES): Cc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: GNZSGRLCSBCVRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.39, ALogP 5.6, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CCN(CC)CCCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: SMNTYUHKIFRKFC-MUGXBBEHSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.57, ALogP 7.01, HBA 4, HBD 0, PSA 45.14, QED 0.28
Compound (SMILES): CC[C@@]12CCC(=O)C(Cl)=C1c1ccc3[nH]ncc3c1C2
InChIKey: BNTJUODTMMDJNM-INIZCTEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 286.76, ALogP 3.83, HBA 2, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): CC12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2
InChIKey: DEQMSCVZHSAQHJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 317.19, ALogP 3.59, HBA 2, HBD 1, PSA 45.75, QED 0.81
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: PBEBNQYLOCTQOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.36, ALogP 4.14, HBA 5, HBD 0, PSA 51.24, QED 0.62
Compound (SMILES): COc1ccc(CCOc2ccc(Cc3nc(C(=O)[C@H](CCCCN)NC(=O)OCc4ccccc4)no3)cc2)cc1OC
InChIKey: NBEYVJNUMLSUGN-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 602.69, ALogP 4.91, HBA 10, HBD 2, PSA 148.03, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3cccc4ccccc34)cc2)n1
InChIKey: YDKYEGCNKOLAGV-HKBQPEDESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 592.7, ALogP 6.04, HBA 8, HBD 2, PSA 129.57, QED 0.11
Compound (SMILES): O=C1CC[C@@]2(CCC3CC3)Cc3c(ccc4[nH]ncc34)C2=C1Br
InChIKey: GPLBMHOXSCTHHS-IBGZPJMESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 371.28, ALogP 4.76, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2SCCC(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIKey: SIGMXOBELGLAFP-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 in MT4 cell line
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 510.59, ALogP 3.3, HBA 7, HBD 2, PSA 95, QED 0.5
Compound (SMILES): C[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2
InChIKey: LBJNFIHPROYNDO-HNNXBMFYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.29, ALogP 3.8, HBA 2, HBD 1, PSA 45.75, QED 0.8
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(=O)OC)=C1c1ccc3[nH]ncc3c1C2
InChIKey: GGXCFYSNPLBURZ-FQEVSTJZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 338.41, ALogP 3.59, HBA 4, HBD 1, PSA 72.05, QED 0.68
Compound (SMILES): CCC12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: XKHMDMAEZZTPAZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 280.33, ALogP 3.29, HBA 3, HBD 1, PSA 62.82, QED 0.87
Compound (SMILES): COc1ccc(C2=C(C)CN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: DYNAIHDYKQVCQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.42, ALogP 5.69, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): O=c1c(O)c(Nc2ccc([N+](=O)[O-])cc2O)/c1=N/c1ccccc1
InChIKey: LXSMTFUUFKLGLR-LGMDPLHJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 325.28, ALogP 2.22, HBA 7, HBD 3, PSA 125.06, QED 0.38
Compound (SMILES): CNC(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O
InChIKey: ATDABLOHIJXMSF-NMGXZBPKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 337.34, ALogP 1.5, HBA 6, HBD 4, PSA 114.51, QED 0.58
Compound (SMILES): Clc1cc(Cl)cc(Cn2ccnc2)c1
InChIKey: RNVCIUBPHQDEID-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 227.09, ALogP 3.24, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): Clc1ccc(Cn2ccnc2)cc1Cl
InChIKey: AYZFQKPOALRPNQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 227.09, ALogP 3.24, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): CN(C)CCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: DFPHIHLZFRBUNC-BGABXYSRSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.49, ALogP 5.84, HBA 4, HBD 0, PSA 45.14, QED 0.41
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WRBLMUFLYRGRPQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 461.39, ALogP 5.3, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN(C)C)s4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: KLAGXVORWXBTRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 537.47, ALogP 6.7, HBA 7, HBD 1, PSA 70.41, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: FUJMDNFRAJNOHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 531.44, ALogP 6.64, HBA 6, HBD 1, PSA 70.41, QED 0.28
Compound (SMILES): O=C1c2c(c(O)c3ncccc3c2O)C(=O)N1Cc1ccc(F)cc1
InChIKey: KIDFUEXTTMYIDW-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 in MT4 cell line
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.29, ALogP 2.58, HBA 5, HBD 2, PSA 90.73, QED 0.55
Compound (SMILES): CCC12CCC(=O)C=C1c1ccc3[nH]ncc3c1C2
InChIKey: KUCGCBYXZWCFQC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 252.32, ALogP 3.26, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCC1
InChIKey: YYXDIKIRKOJMRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.36, ALogP 4.91, HBA 4, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(F)(F)CC1
InChIKey: CSADWEJVKHYOSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.37, ALogP 5.54, HBA 4, HBD 0, PSA 42.01, QED 0.5
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccc4ccccc4c3)cc2)n1
InChIKey: LHBQMECVQHKBKF-HKBQPEDESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 592.7, ALogP 6.04, HBA 8, HBD 2, PSA 129.57, QED 0.11
Compound (SMILES): CC1c2c(c(O)c3ncccc3c2OS(=O)(=O)N(C)C)C(=O)N1Cc1ccc(F)cc1
InChIKey: ICBVLBQDAJSTNX-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 in MT4 cell line
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.47, ALogP 2.98, HBA 6, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2
InChIKey: HIMQJMWVIJRMHV-INIZCTEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 320.31, ALogP 4.19, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): COc1ccc(N2CCC(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F
InChIKey: JZLJFPPMJZLDTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.53, ALogP 4.23, HBA 5, HBD 0, PSA 51.24, QED 0.61
Compound (SMILES): COc1ccc(C2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: QFCKEEGOMLEOKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.41, ALogP 5.39, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): CN(c1ccccc1O)c1c(Nc2ccccc2)c(=O)c1=O
InChIKey: CRMWLFGZBLKHPC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 294.31, ALogP 2.5, HBA 5, HBD 2, PSA 69.64, QED 0.72
Compound (SMILES): O=c1c(O)c(Nc2ccc([N+](=O)[O-])cc2)/c1=N/c1ccccc1
InChIKey: AKOAPCWAJHRTCE-LGMDPLHJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 309.28, ALogP 2.51, HBA 6, HBD 2, PSA 104.83, QED 0.57
Compound (SMILES): O=c1c(O)c(Nc2ccccc2)/c1=N/c1ccccc1O
InChIKey: VWUMJAVKYWBESU-JXAWBTAJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 280.28, ALogP 2.31, HBA 5, HBD 3, PSA 81.92, QED 0.69
Compound (SMILES): COc1cc2c(cc1Cl)[C@H](C)[C@@H]1CNC[C@H]21
InChIKey: LANLSVUKINPKJD-BKDNQFJXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 237.73, ALogP 2.77, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): Brc1cc(Br)cc(Cn2ccnc2)c1
InChIKey: QXITVPZFTOHIGY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 316, ALogP 3.46, HBA 2, HBD 0, PSA 17.82, QED 0.83
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)=CCN1c1ccc(Cl)c(OCCN2CCCCC2)c1
InChIKey: BHRKWWDDZSRXHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.81, ALogP 5.94, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN5CCN(C)CC5)cn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: QZNLPUUGKSRTEL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 587.51, ALogP 5.72, HBA 8, HBD 1, PSA 86.54, QED 0.29
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN(C)C)cc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: PDRBINRJNUJXQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 531.44, ALogP 6.64, HBA 6, HBD 1, PSA 70.41, QED 0.28
Compound (SMILES): CCCCC12CCC(=O)C=C1c1ccc3[nH]ncc3c1C2
InChIKey: XEVVSPUXPVYCOM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 280.37, ALogP 4.04, HBA 2, HBD 1, PSA 45.75, QED 0.92
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(C)CCC1=O
InChIKey: LLOQNYZFGFKLEE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 252.32, ALogP 3.26, HBA 2, HBD 1, PSA 45.75, QED 0.78