lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC(C)(C)CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: NMULSNNATHYGPZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 558.69, ALogP 7.1, HBA 8, HBD 3, PSA 103.88, QED 0.16
Compound (SMILES): CNc1ccc(Nc2nccc(-c3sc(C)nc3C)n2)cc1
InChIKey: BFNPREZASZQRTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 311.41, ALogP 4, HBA 6, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N)cc3)n2)s1
InChIKey: DGGKOQYFPRMYAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 297.39, ALogP 3.54, HBA 6, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): COc1cc(Nc2nccc(-c3sc(C)nc3C)n2)cc(OC)c1OC
InChIKey: WOHBHEXSHHPQIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.45, ALogP 3.99, HBA 8, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1
InChIKey: OTACRQCAOBRLAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.47, ALogP 3.72, HBA 9, HBD 2, PSA 90.42, QED 0.63
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1
InChIKey: LNGVCHKMQJKHDR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 401.49, ALogP 4.11, HBA 9, HBD 2, PSA 90.42, QED 0.58
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: RASBRABSHNFWAA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.48, ALogP 5.54, HBA 4, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: GHRAAOQUALWOAH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.51, ALogP 5.78, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: LQOZKKGNPUNQFL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.46, ALogP 5.61, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: OEDPCKPVEWFJPZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.43, ALogP 5.22, HBA 4, HBD 1, PSA 63.99, QED 0.43
Compound (SMILES): Cc1cc2[nH]c3c(=O)n(Cc4ccccc4F)ncc3c2s1
InChIKey: HHJUAYDYHNIVCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.36, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): CCn1c2cc(C)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: LIQGMPLXWHVXOZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 341.41, ALogP 3.93, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1c(C)nn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: XBEVCGJOWSPNSJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 20086.9 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.41, ALogP 3.75, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cn1c2ccsc2c2ncn(Cc3ccccc3F)c(=O)c21
InChIKey: MRDGOOFOWRUSLV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 17902.5 nM (pChEMBL 4.75)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(-c3ccccc3)c(=O)c1n2C
InChIKey: OBTZYCWWWBJYKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 25287.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.37, ALogP 3.25, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1
InChIKey: ZEOQUKRCASTCFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]DOI from human recombinant 5HT2B receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 3.06, HBA 7, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(N(C)C)nn1
InChIKey: GSJZJSKPVRTPMA-GOSISDBHSA-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 HEK293 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.58, ALogP 4.28, HBA 7, HBD 0, PSA 62.97, QED 0.45
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccncc4[nH]3)c3ccccc23)n1
InChIKey: QHQWGJPISLNJMT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 460.5, ALogP 5.54, HBA 8, HBD 3, PSA 113.53, QED 0.3
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(CNC(C)=O)cc3)n2)s1
InChIKey: VEJCMMPVTMQFME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.49, ALogP 3.72, HBA 7, HBD 3, PSA 91.83, QED 0.58
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: WIFHQQKDNLBDGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.48, ALogP 3.8, HBA 7, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KLIUCXHHFFVGMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 3925 nM (pChEMBL 5.409999847412109)
Descriptors: MW 382.49, ALogP 3.53, HBA 8, HBD 2, PSA 75.2, QED 0.7
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KBXAGBWPAVTLBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 3.92, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: OOBVFAPEUYZCPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 477.48, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccccc1
InChIKey: VJOBZFNFYPDFML-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 511.5, ALogP 6.65, HBA 4, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)cc1
InChIKey: GXDVOEBCFUAPIE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 567.61, ALogP 7.95, HBA 4, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c(C(C)C)c1
InChIKey: LLVIFFLKXVFNND-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 637.74, ALogP 10.02, HBA 4, HBD 1, PSA 63.99, QED 0.17
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3)c(=O)c1n2C
InChIKey: FFIAKGNNETUTBS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 309.39, ALogP 3.31, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3)c(=O)c1n2C
InChIKey: SKDZCMVEBFLRIX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)cc3)c(=O)c1n2C
InChIKey: LRLYFAGRMWKTPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3Cl)c(=O)c1n2C
InChIKey: UDPMZPQSGJFGPP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(Cl)c3)c(=O)c1n2C
InChIKey: PTZPGPGVZDGCPX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC(C)(C)C)c3ccccc23)n1
InChIKey: OKKAENUKIYEBBD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 442.52, ALogP 5.45, HBA 6, HBD 3, PSA 101.06, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(NC)n2)c2ccccc12
InChIKey: RETUSTLIJKZUGV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 414.47, ALogP 4.67, HBA 6, HBD 3, PSA 101.06, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1
InChIKey: ZBYYPNTVDDUJTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.52, ALogP 2.9, HBA 8, HBD 2, PSA 100.27, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIKey: QLNAEPZXTGNWCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.55, ALogP 3.36, HBA 8, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C)nc4C)n3)cc2)CC1
InChIKey: WMIWANZLOJYLPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.53, ALogP 3.63, HBA 7, HBD 1, PSA 74.25, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)s1
InChIKey: ZINARMLOUXQARO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.59, ALogP 3.04, HBA 8, HBD 1, PSA 91.32, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)cc2)nc1
InChIKey: LMGUUVWYFJIKCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 370.47, ALogP 4.28, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: NSEYQHXUJJGSKW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 525.53, ALogP 6.68, HBA 4, HBD 0, PSA 55.2, QED 0.24
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: UGEICSSTWXHBRN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.55, ALogP 7.07, HBA 4, HBD 0, PSA 55.2, QED 0.22
Compound (SMILES): CCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: JWWJEENUMHZSBN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 553.58, ALogP 7.46, HBA 4, HBD 0, PSA 55.2, QED 0.2
Compound (SMILES): Oc1ccccc1C[C@H](c1ccccc1)N1CCNCC1
InChIKey: SBKGLFTUHHUCII-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.39, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(Cl)cc3)c(=O)c1n2C
InChIKey: ILHYLKIQDKOBBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: UQLJAVZNLAIOKI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.42, ALogP 3.61, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3)c(=O)c1n2C
InChIKey: KAVDTTOWPCQQQQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.39, ALogP 4.33, HBA 5, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): COc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: KVSRPNXLXRZLOW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.42, ALogP 3.32, HBA 6, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)cc3F)c(=O)c1n2C
InChIKey: WPYJTJIDVZJTNR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3F)c(=O)c1n2C
InChIKey: ZBXCVGUUAANFDY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1
InChIKey: OLAPRRPHWILKIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at Gal4-fused mouse PPARgamma
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.54, ALogP 4.78, HBA 5, HBD 2, PSA 92.01, QED 0.46
Compound (SMILES): Cc1nc(-c2cccs2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: ASTAPGJBBBKTEX-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.62, ALogP 6.42, HBA 5, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(-n4ccc(=O)cc4)cc3)ccc2c1
InChIKey: AFPODXVEPNVDCE-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 409.53, ALogP 5.08, HBA 4, HBD 0, PSA 38.13, QED 0.46
Compound (SMILES): CC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: STMSGZQNLAWSTI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 553.58, ALogP 7.45, HBA 4, HBD 0, PSA 55.2, QED 0.21
Compound (SMILES): CCCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: HREMNIGLVBCLQV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.61, ALogP 7.85, HBA 4, HBD 0, PSA 55.2, QED 0.18
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: DXBJGDVBQPEMOB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.53, ALogP 6.79, HBA 4, HBD 1, PSA 63.99, QED 0.25
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3F)c(=O)c1n2C
InChIKey: HCQNYJDVPCTEMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)c(F)c3F)c(=O)c1n2C
InChIKey: NOZQDFSANILJNV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.36, ALogP 3.72, HBA 5, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): COc1ncc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cn1
InChIKey: SRXOZHFYOQRTMB-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 348.45, ALogP 3.73, HBA 5, HBD 0, PSA 51.14, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cncnc3)ccc2c1
InChIKey: IBAYEFUGCWIWRD-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.42, ALogP 3.72, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: MZSMYRLAADFCTA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.48, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIKey: CUAQXNPFHHZWMK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.5, ALogP 7.55, HBA 5, HBD 1, PSA 73.22, QED 0.21
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c1
InChIKey: ZAMZOCCQUCFOFO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.53, ALogP 6.66, HBA 5, HBD 1, PSA 73.22, QED 0.24
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: QUSYRLKUNDKEBI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.5, ALogP 7.67, HBA 4, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccsc1
InChIKey: YDGNXSOLWOOFRO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.53, ALogP 6.71, HBA 5, HBD 1, PSA 63.99, QED 0.26
Compound (SMILES): COc1c(F)cccc1CC(c1ccccc1)N1CCNCC1
InChIKey: RANMCMHHAKTCAZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1ccccc1CC(c1ccccc1F)N1CCNCC1
InChIKey: CLUGYQSXBJPTPD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1ccccc1CC(c1ccc(F)cc1)N1CCNCC1
InChIKey: FGLZNYXYSDQEEU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3F)c(=O)c1n2C
InChIKey: GRPGTKQXMLJTDC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.38, ALogP 4.46, HBA 5, HBD 0, PSA 39.82, QED 0.47
Compound (SMILES): COc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1F
InChIKey: AMSOYQJUEOSAIM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 126.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 357.41, ALogP 3.45, HBA 6, HBD 0, PSA 49.05, QED 0.56
Compound (SMILES): COc1cccc(Cn2ncc3c4sc([S+](C)[O-])cc4n(C)c3c2=O)c1
InChIKey: MORBXZMIXGYQDB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 in human NCI-H1299 cells
Measurement: AC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.49, ALogP 2.74, HBA 7, HBD 0, PSA 72.11, QED 0.5
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1
InChIKey: WARUECLCXNMKJR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VQLQZMGNGMOMPU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 293.32, ALogP 1.19, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)s1
InChIKey: BQISWHWVPNTPCD-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 351.52, ALogP 5, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cccnc3)ccc2c1
InChIKey: IZBJOJGYBUOZPU-MRXNPFEDSA-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 HEK293 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PHSDSMUCNUCJGQ-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): Cc1ccc(SC(CC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: IEIVEWHOYWOARU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.41, ALogP 4.12, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
InChIKey: SQSFWPVYWBTHEX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: TWQIOOHEKFFYJQ-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human Prostanoid DP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 432.91, ALogP 5.53, HBA 3, HBD 2, PSA 71.33, QED 0.42
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
InChIKey: RVWKGSCHYRXCNC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cc(OCCCN2C[C@H]3CCCN[C@H]3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VORZMLWIEYTBEN-JPYJTQIMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.55, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.58
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: VRYZIAQDGOAPGT-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 334.47, ALogP 4.27, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1cccc2c(Cl)cn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: RMUKIVLVEMOFHB-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human prostanoid EP3 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 930 nM (pChEMBL 6.0320000648498535)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: LFJXCZVMRYLIQY-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human Prostanoid DP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: UCTQPNSFBJKPRX-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human Prostanoid DP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 504 nM (pChEMBL 6.297999858856201)
Descriptors: MW 450.9, ALogP 5.67, HBA 3, HBD 2, PSA 71.33, QED 0.4
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: OJSYHQJJZVGGBN-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human Prostanoid DP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 785 nM (pChEMBL 6.105000019073486)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cc(Cl)cc(OC(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: HQCZRLVYPNLNQN-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human Prostanoid DP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 516.9, ALogP 6.43, HBA 4, HBD 2, PSA 80.56, QED 0.3
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: UINDZFWNNOYDTP-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human Prostanoid DP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 580 nM (pChEMBL 6.236999988555908)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: GRRCVJJBAWZRGZ-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human Prostanoid DP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 100 nM (pChEMBL 7)
Descriptors: MW 500.9, ALogP 6.55, HBA 3, HBD 2, PSA 71.33, QED 0.32
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3nccs3)ccc2c1
InChIKey: UHGSEJDZVOPSFT-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 323.46, ALogP 4.39, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): CC1(C)CN(Cc2ccccc2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SGVUYXVVBNOJLA-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in baculovirus Sf9 cells system by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.39, ALogP 4.39, HBA 3, HBD 0, PSA 53.33, QED 0.78
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: BWXAZFCPGFKANL-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostanoid IP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 478.47, ALogP 5.83, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: IFKQAJFRAOXFQO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human prostanoid EP3 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 1291 nM (pChEMBL 5.888999938964844)
Descriptors: MW 512.92, ALogP 6.48, HBA 3, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VQKSCYBKUIDZEI-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% rat serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.4, ALogP 0.83, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](O)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIIJSCTUDMLPOE-RWMBFGLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% rat serum
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.4, ALogP -0.2, HBA 5, HBD 2, PSA 96.67, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N1CCOCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XALSBOYXAPDLFK-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% rat serum
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.4, ALogP 0.07, HBA 5, HBD 1, PSA 85.67, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)n1ccc2ccccc21
InChIKey: ZJXVKDOITQFQHU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.21, ALogP 3.64, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): O=C(c1cccs1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NZMPJXCOZWTZBJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.51, ALogP 4.32, HBA 5, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): CC(C)(CC(=O)Nc1ccccn1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: UBDLOLAVKCYEGN-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% rat serum
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 347.39, ALogP 1.24, HBA 5, HBD 2, PSA 98.12, QED 0.81
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)CCC6CCCC6)cc5)cnc34)c2)CC1
InChIKey: BHIWBHXJQRREGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 523.69, ALogP 5.31, HBA 7, HBD 2, PSA 91.79, QED 0.34
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc5)cnc34)c2)CC1
InChIKey: PHVRYQBXECZHNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 571.61, ALogP 5.67, HBA 7, HBD 2, PSA 91.79, QED 0.28
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)cc1
InChIKey: FLOXVEVSESQZRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)c2)CC1
InChIKey: RNRCLARSVNONBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.61, ALogP 5.01, HBA 8, HBD 2, PSA 101.02, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)NCC2CCNCC2)cc1Cl
InChIKey: CWSRXZGMHUIVTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of human muscarinic M5 receptor expressed in CHO cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1
InChIKey: LDWBOMUFSWMQIR-VQNDASPWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of labeled ITAC from CXCR3
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 589.12, ALogP 5.84, HBA 5, HBD 2, PSA 107.94, QED 0.18
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)NCC6CCCCC6)cc5)cnc34)c2)CC1
InChIKey: WYYDKVUNYRLXHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.7, ALogP 5.1, HBA 7, HBD 3, PSA 103.82, QED 0.32
Compound (SMILES): CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)N(C)C6CCCCC6)cc5)cnc34)c2)CC1
InChIKey: NXCRYXWTLYEUAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.7, ALogP 5.19, HBA 7, HBD 2, PSA 95.03, QED 0.36
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cc(Cl)ccc1F
InChIKey: FYHNYIIANJTURE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of human muscarinic M5 receptor expressed in CHO cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): C[C@H]1CNCC[C@@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: ARRNZUHFFUCBML-DZGCQCFKSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of human muscarinic M5 receptor expressed in CHO cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.86, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(NCC1=CCNCC1)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: MNXZAZYAHAQZFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of human muscarinic M5 receptor expressed in CHO cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.82, ALogP 3.8, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)CCC6CCCC6)cc5)cnc34)cc2)CC1
InChIKey: NPSXOCPQKKCBFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 523.69, ALogP 5.31, HBA 7, HBD 2, PSA 91.79, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc5)cnc34)cc2)CC1
InChIKey: FIENVLBRUWEWDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 571.61, ALogP 5.67, HBA 7, HBD 2, PSA 91.79, QED 0.28
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)cc2)CC1
InChIKey: QPSCCNWGOLMGKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 519.61, ALogP 5.01, HBA 8, HBD 2, PSA 101.02, QED 0.34
Compound (SMILES): CC1CNCCC1CNC(=O)c1ccccc1-c1cccc(Cl)c1
InChIKey: COFVSAVKXZLUQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of human muscarinic M5 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 3.98, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: HJYJEONSUZVOQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 at 3 uM
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 468.6, ALogP 5.58, HBA 5, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: VHQCXUVWFNWJBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 at 3 uM
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.6, ALogP 5.43, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): COC(=O)c1cccc2c1Oc1ccccc1N=C2
InChIKey: SDVPFOUQQWZGMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as time point of maximal current amplitude by patch-clamp electrophysiology
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 253.26, ALogP 3.33, HBA 4, HBD 0, PSA 47.89, QED 0.62