lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccs2)cc1)NO
InChIKey: OAERDJLAFVBYLK-VMPITWQZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 245.3, ALogP 2.93, HBA 3, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FKGDBTMNKZJMIZ-FTBISJDPSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 551.69, ALogP 2.6, HBA 6, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): N=C(N)c1ccc2cc(C#Cc3ccc4c(c3)CCNC4)ccc2c1
InChIKey: ACKRFKIRNILEQJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.42, ALogP 3.17, HBA 2, HBD 3, PSA 61.9, QED 0.37
Compound (SMILES): O=C(/C=C/C1CCC(c2ccc(O)cc2)CC1)NO
InChIKey: SHUFNENTPLTSFW-XCVCLJGOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 261.32, ALogP 2.73, HBA 3, HBD 3, PSA 69.56, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CSc2ccccc2N(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: PKBQVEXWPHFKQK-NTISSMGPSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 425.51, ALogP 1.23, HBA 5, HBD 4, PSA 128.38, QED 0.41
Compound (SMILES): Nc1ccc2cccc(NC(=O)C3CC3)c2n1
InChIKey: IECMFURJPKQLDH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 227.27, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): O=C(Cc1cccnc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: QCTPSWCBGLXHAV-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.5, ALogP 2.54, HBA 6, HBD 4, PSA 103.71, QED 0.35
Compound (SMILES): CCCc1ccc(C(=O)c2c(C)n(CCC)c3ccccc23)c2ccccc12
InChIKey: DDZUMCIFOVRXDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 52.12 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.51, ALogP 6.7, HBA 2, HBD 0, PSA 22, QED 0.35
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2ccc(CC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIKey: XGHQCOKQRQZBOU-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 486.61, ALogP 5.37, HBA 5, HBD 1, PSA 60.03, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: DNLICNRXPVSIFQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 459.41, ALogP 2.71, HBA 10, HBD 5, PSA 175.76, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NC(=O)C(c3ccccc3)c3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: BIISVJPHVSVNLN-UFTMZEDQSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 577.71, ALogP 4.04, HBA 5, HBD 4, PSA 128.38, QED 0.18
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1Nc1ccccc1
InChIKey: QVAUUJYUHKEYRX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.35, ALogP 3.88, HBA 3, HBD 3, PSA 71.13, QED 0.5
Compound (SMILES): CCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: PEGKTVODCSBWQI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 413.58, ALogP 4.1, HBA 4, HBD 2, PSA 94.91, QED 0.42
Compound (SMILES): CC(C)C1=NCCc2ccc(NC(=O)c3cc(Nc4ncccn4)c4cc(C(=N)N)ccc4c3)cc21
InChIKey: WMUGTGQHSJITAD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.57, ALogP 4.91, HBA 6, HBD 4, PSA 129.14, QED 0.23
Compound (SMILES): c1ccc(OCCCCOc2cccc3ccccc23)cc1
InChIKey: BNQMOAFESUFQJH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 292.38, ALogP 5.08, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4cccc(N)c4)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: QAZVLWSSJSTKFI-HZPIKELBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by spectrometry
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 628.78, ALogP 3.46, HBA 7, HBD 5, PSA 171.47, QED 0.1
Compound (SMILES): Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O
InChIKey: ZGNITFSDLCMLGI-UHFFFAOYSA-N
Target: Ryanodien receptor (SINGLE PROTEIN), Spodoptera exigua
UniProt: H9CNL0
Assay: Activation of ryanodine receptor in sixth-instar larvae of Spodoptera litura muscle membrane assessed as induction of Ca2+ pump after 30 min
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 682.4, ALogP 5.69, HBA 4, HBD 2, PSA 92.34, QED 0.29
Compound (SMILES): CCCCCC(O)CCCN(CCCCC(=O)O)S(C)(=O)=O
InChIKey: VRTKPBQFJXUKIN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 337.48, ALogP 2.22, HBA 4, HBD 2, PSA 94.91, QED 0.47
Compound (SMILES): O=c1cc(OCCCCOc2ccccc2)c2ccccc2o1
InChIKey: ZKNIIOVBZQKOSP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.35, ALogP 4.03, HBA 4, HBD 0, PSA 48.67, QED 0.49
Compound (SMILES): CCCCc1ccc(CN(CCCOc2cccc(C(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: SCRPHQKECRGPDJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 3127 nM (pChEMBL 5.5)
Descriptors: MW 419.54, ALogP 3.96, HBA 4, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): CCCCc1ccc(CN(c2ccc(CCCC(=O)O)cc2)S(C)(=O)=O)cc1
InChIKey: HPSJSGKFRUZCFJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 403.54, ALogP 4.4, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): C1=Nc2ccccc2CN1
InChIKey: LGACUMPRRMLUFZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 132.17, ALogP 1.45, HBA 2, HBD 1, PSA 24.39, QED 0.57
Compound (SMILES): C[N+]1(CCNC(=O)c2cnc3c4c(cccc24)-c2ccccc2C3=O)CCOCC1.[I-]
InChIKey: YPZOTGNAGRWQOJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 11690 nM (pChEMBL 4.929999828338623)
Descriptors: MW 402.47, ALogP 2.65, HBA 4, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): COc1c2occc2c(OCCCCOc2ccccc2)c2c(=O)cc(C)oc12
InChIKey: UBGKERMEXVRNEL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.42, ALogP 5.09, HBA 6, HBD 0, PSA 71.04, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: QXVFEIPAZSXRGM-DJJJIMSYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: WOHRHWDYFNWPNG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.58, ALogP 4.23, HBA 5, HBD 1, PSA 96.8, QED 0.5
Compound (SMILES): COCCOCOc1cc(C)c(-c2ccc3cc(C(=O)O)ccc3c2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: GTQRCNNQKSSSCI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 535.08, ALogP 7.63, HBA 4, HBD 1, PSA 64.99, QED 0.23
Compound (SMILES): c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1
InChIKey: QGWNGFYEPGNYNY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(-c3cccc(C)n3)nc3ccccc23)ccn1
InChIKey: GQEJUXJAPUMCSC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.39, ALogP 4.45, HBA 5, HBD 1, PSA 63.59, QED 0.6
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccc(CN4CCCC4)cc3)cc(Nc3ncccn3)c2c1
InChIKey: RYWKOMCGGKLDEK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 450.59, ALogP 5.04, HBA 5, HBD 3, PSA 90.92, QED 0.26
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: OKTAHYIBQBPCBY-LICLKQGHSA-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 329.31, ALogP 2.38, HBA 6, HBD 1, PSA 103.06, QED 0.5
Compound (SMILES): Cc1cccc(-c2cc(Nc3ccncc3)c3ccccc3n2)n1
InChIKey: OUYYGKQETOODJA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1cc(Cl)ccc1C(=O)O
InChIKey: SRQYYCMRAFRVDO-UXMRNZNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 707.2, ALogP 3.01, HBA 8, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): Cc1cc(-c2nscc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: ZTVIQFFINYCDOR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.33, ALogP 6.26, HBA 5, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(OC(F)(F)F)cc2Cl)c1=O
InChIKey: ZVYMPNPFRZXBAV-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 456.68, ALogP 6.21, HBA 5, HBD 1, PSA 56.15, QED 0.56
Compound (SMILES): CC[C@H](COC)n1cc(Cl)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: IZVZHYIUNACMJD-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 444.67, ALogP 5.56, HBA 5, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): COC[C@@H](C)n1cc(Cl)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: RZWPKCTWLVNKBF-SSDOTTSWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.64, ALogP 5.17, HBA 5, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): Cc1cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c1O
InChIKey: UZDOVKIBOJKBRO-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 672.73, ALogP 6.46, HBA 8, HBD 8, PSA 179.58, QED 0.08
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C3CC3)n2)cc1
InChIKey: AGHMFEHJWZVACU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 394.5, ALogP 4.63, HBA 6, HBD 3, PSA 95.59, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C(C)(C)C)n2)cc1
InChIKey: KMWZKNHCFZNBFL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.55, ALogP 5.05, HBA 6, HBD 3, PSA 95.59, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: PKOKKGWFSDPGGQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 488.49, ALogP 4.35, HBA 6, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O
InChIKey: RMSLHAJPCMSRAQ-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 440.68, ALogP 6.33, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cc1cc2c(CCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(CCc3ccccc3)c(O)c(O)cc2c1O
InChIKey: BGXPXERSQBZILH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by isothermal titration calorimetry assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 586.68, ALogP 8.08, HBA 6, HBD 6, PSA 121.38, QED 0.11
Compound (SMILES): CCN(CC)C(=S)Nc1sc(C(N)=O)c(C)c1C(=O)O
InChIKey: QYIUHKAMWFMPDV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 1.89, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): NC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: LEIRLWNRJKDALU-UHFFFAOYSA-N
Target: Beta-lactamase OXA-10 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: P14489
Assay: Inactivation of Pseudomonas aeruginosa OXA10 beta-lactamase at pH 7
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 461.51, ALogP 3.69, HBA 7, HBD 1, PSA 104.92, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: PBODNFSXTGVHIU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 489.48, ALogP 4.95, HBA 6, HBD 2, PSA 101.29, QED 0.4
Compound (SMILES): CCN(CC)C(=S)Nc1sc2c(c1C(=O)O)CCCCC2
InChIKey: YGHVDTHISFMMCA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 326.49, ALogP 3.75, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CCN(CC)C(=S)Nc1sc2ccccc2c1C(=O)O
InChIKey: DILOLRJPQSGFKE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.43, ALogP 3.64, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: ZXLCWBVSUWKBBU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.48, ALogP 6.27, HBA 5, HBD 2, PSA 67.15, QED 0.33
Compound (SMILES): C[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O
InChIKey: NFRNVFLIULAQST-SSDOTTSWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 424.66, ALogP 5.52, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): C[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O
InChIKey: NFRNVFLIULAQST-ZETCQYMHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.66, ALogP 5.52, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): CN1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1
InChIKey: BASZDIYJQVPYAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.38, ALogP 1.87, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccccc3Cl)nc3ccccc23)n[nH]1
InChIKey: NQFJXYKOQSRMCX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.87, ALogP 5.21, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(Sc3cccc(Cl)c3)nc3ccccc23)n[nH]1
InChIKey: IBWNGAFCNXNEDG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.87, ALogP 5.21, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): CO[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1
InChIKey: NHQNTVJJVVOJQL-WWGOJCOQSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Alkaline Phosphatase Assay: C3H10T1/2 cells were plated in 96 wells with a density of 8×103 cells/well. Cells were grown to confluence (72 hrs). After sonic Hedgehog (250 ng/ml), and/or compound treatment, the cells were lysed in 110 μL of lysis buffer (50 mm Tris ph 7.4, 0.1% tritonx100), plates were sonicated and lysates spun through 0.2 μm PVDF plates (Corning). 40 μL of lysates was assayed for AP activity in alkaline buffer solution (Sigma) containing 1 mg/ml p-Nitrophenyl Phosphate. After incubating for 30 min at 37° C., the plates were read on an Envision plate reader at 405 nm. Total protein was quantified with a BCA protein assay kit from Pierce according to manufacturer's instructions.
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.7, ALogP 6.13, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): COc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C
InChIKey: VVQWLPFTVBVFTG-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 347.85, ALogP 4.24, HBA 5, HBD 1, PSA 56.15, QED 0.88
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2scc(-c3ccccc3)c2c1=O
InChIKey: RSGOEOKOKOZQIH-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 522.68, ALogP 4.69, HBA 8, HBD 2, PSA 107.08, QED 0.2
Compound (SMILES): Oc1ccc(-c2csc(Nc3cccc(O)c3)n2)cc1
InChIKey: SAFZMMTWTRFRQE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 3, PSA 65.38, QED 0.68
Compound (SMILES): CC/C(=C(/CC)c1ccc(O)c(CN(CC)CC)c1)c1ccc(O)c(CN(CC)CC)c1
InChIKey: QFNJFVBKASKGEU-OCEACIFDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2-Val617Phe kinase activity after 30 mins by luminometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.66, ALogP 6.51, HBA 4, HBD 2, PSA 46.94, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: ZGDGWVKORMETFB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 517.53, ALogP 4.2, HBA 6, HBD 2, PSA 110.32, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)N4CCCC4)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: AOVQBOCWSBTAIM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 543.57, ALogP 4.73, HBA 6, HBD 2, PSA 110.32, QED 0.37
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: XKEXLBKETGLOPJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.95, ALogP 5.8, HBA 7, HBD 0, PSA 74.83, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: VKDWJVVFVAOVSI-OUKQBFOZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 466.59, ALogP 5.89, HBA 6, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: MDGWFKBCHGOIRO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 519.53, ALogP 5.45, HBA 7, HBD 0, PSA 74.83, QED 0.3
Compound (SMILES): Cc1cc(-c2[nH]ncc2C)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: KFVOKCIYVVCZGF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 519.53, ALogP 5.75, HBA 6, HBD 1, PSA 85.69, QED 0.31
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: DLFAZPBXJQLULP-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 377.87, ALogP 3.86, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): CCCC(CCC)n1cc(Cl)nc(Nc2c(C)cc(C)cc2C)c1=O
InChIKey: CJZONCLALPIGBU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 361.92, ALogP 5.71, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: VPICTYHNLMNLMP-SOFGYWHQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 544.54, ALogP 5.79, HBA 8, HBD 2, PSA 102.55, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cnccn1
InChIKey: LWDQDINLOWAZSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.1, ALogP 3.04, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccncn1
InChIKey: LCFLTITYNXLCQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.1, ALogP 3.04, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1cc(C)c(Nc2nc(Cl)cn([C@@H](CO)C3CC3)c2=O)c(C)c1
InChIKey: AVBUUVYVWXKOJB-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.85, ALogP 3.51, HBA 5, HBD 2, PSA 67.15, QED 0.87
Compound (SMILES): Cc1ccc(C(NN=C(N)N)[PH](=O)O)cc1
InChIKey: SNZCQHCDDUOMCH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus NS2B-NS3 protease
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.22, ALogP 0.24, HBA 3, HBD 4, PSA 113.73, QED 0.26
Compound (SMILES): COC[C@H](C)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: QRGCYSHRQBEQSP-LBPRGKRZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 351.83, ALogP 3.47, HBA 6, HBD 1, PSA 65.38, QED 0.86
Compound (SMILES): c1ccc2c(Nc3ccc4c(c3)CNCC4)nnc(Nc3ccc(C4=NCCN4)cc3)c2c1
InChIKey: HIQQCMPHVUUEQV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 435.54, ALogP 4.11, HBA 7, HBD 4, PSA 86.26, QED 0.38
Compound (SMILES): O=C(N1CCC2(CCCCC2)C1)C1(c2ccccc2)CC1
InChIKey: KYTGICHJQRECNO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 283.42, ALogP 3.9, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): O=C(O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIKey: SWCGFPYTBVJJQK-UHFFFAOYSA-N
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.39, ALogP 4.47, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1
InChIKey: AMVDNFIQANYLEW-LOSJGSFVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 500.67, ALogP 2.5, HBA 6, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): CCCN(CCc1ccc(O)cc1)C(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: MGHIXPKFVULGHX-FQEVSTJZSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of exogenously transfected human Gli1-mediated transcriptional activity in mouse C3H10T1/2 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.53, ALogP 5.21, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(O)cc2C)c1=O
InChIKey: YUBKTSIORXXQNZ-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.85, ALogP 3.56, HBA 6, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCc1ccc(I)cc1
InChIKey: CHNDCIZHUHJCNX-YVGKDXFMSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 445.38, ALogP 4.19, HBA 3, HBD 3, PSA 66.48, QED 0.24
Compound (SMILES): Cl.O=c1n(C[C@@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-DBKRXAPLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)CCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1
InChIKey: MGXIZCAUYCJXAE-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 696.66, ALogP 5.95, HBA 7, HBD 3, PSA 155.54, QED 0.09
Compound (SMILES): COc1cc(Cl)c2c(c1)CCN2c1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: JFMZZWUFYQFKIM-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 380.27, ALogP 4.22, HBA 5, HBD 0, PSA 47.36, QED 0.8
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC[C@]24CN(C)C[C@H]2CC[C@H]34)c1
InChIKey: AAYGPIMYNPLWPB-JRFVFWCSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 345.49, ALogP 4.93, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cn1cccc1C(=O)NCCc1ccc(OCCN2CCOCC2)c(Br)c1
InChIKey: UGKWROJURXRIIU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 436.35, ALogP 2.47, HBA 5, HBD 1, PSA 55.73, QED 0.69
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)NS(=O)(=O)CCC2
InChIKey: AAAWKNFGNGANRE-UKILVPOCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 510.66, ALogP 2.8, HBA 6, HBD 4, PSA 112.46, QED 0.35
Compound (SMILES): COc1ccc(Nc2nc(C#N)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: ZGYODANIQNAQIN-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 379.34, ALogP 3.25, HBA 7, HBD 1, PSA 92.83, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCCC1
InChIKey: QAOIGTCTZRIIDN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 234.25, ALogP 2.01, HBA 2, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): O=[N+]([O-])OC1CC(O[N+](=O)[O-])C(O)CC1O
InChIKey: KYZQWVCQKNLHJE-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 238.15, ALogP -1.34, HBA 8, HBD 2, PSA 145.2, QED 0.45
Compound (SMILES): Cc1cc(-c2n[nH]cc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: CZALFCGDZVQCEV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.28, ALogP 5.52, HBA 4, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): C#Cc1cn([C@H](C)C2CC2)c(=O)c(Nc2ccc(OC)nc2C(F)(F)F)n1
InChIKey: FFUTZEOOGWFPMZ-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 378.35, ALogP 3.36, HBA 6, HBD 1, PSA 69.04, QED 0.81
Compound (SMILES): CCc1cn([C@H](C)C2CC2)c(=O)c(Nc2ccc(OC)nc2C(F)(F)F)n1
InChIKey: VMIKDMQTPYASCX-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 382.39, ALogP 3.94, HBA 6, HBD 1, PSA 69.04, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)N2CCOCC2)c(C(=O)O)cc1C
InChIKey: LSEYSLVMBAJEOS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 278.31, ALogP 1.87, HBA 3, HBD 2, PSA 78.87, QED 0.87
Compound (SMILES): CN(C(=S)Nc1ccccc1C(=O)O)C1CCCCC1
InChIKey: YTDLGHUVRNJJJP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 292.4, ALogP 3.35, HBA 2, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CN(Cc1ccccc1)C(=S)Nc1ccccc1C(=O)O
InChIKey: FAVMGIVDHHDQLX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 300.38, ALogP 3.21, HBA 2, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ccc(Br)o1
InChIKey: GVUATWMKHYIUJK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 486.2, ALogP 4.25, HBA 4, HBD 1, PSA 54.71, QED 0.61
Compound (SMILES): COc1cc(C)c(Nc2nc(Cl)cn([C@@H](CO)C3CC3)c2=O)cc1C
InChIKey: BGWHXWXUGVBBRJ-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.85, ALogP 3.21, HBA 6, HBD 2, PSA 76.38, QED 0.82
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21
InChIKey: SKTWFEGEMQWEMT-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: ZLLVQOSTXBHAIP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 416.51, ALogP 5.08, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)NC(O)N2CCOCP(=O)(O)O
InChIKey: MOLZRVKUJFFFAQ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 307.2, ALogP -1.99, HBA 8, HBD 6, PSA 174.03, QED 0.26
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cc3ccccc3F)cc2c1=O
InChIKey: RPFHNYIIVRNCNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.29, ALogP 2.96, HBA 2, HBD 2, PSA 70.16, QED 0.78
Compound (SMILES): CC(Oc1ccc(Cl)c2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: GLTFYQGPSRCSKC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.27, ALogP 5.87, HBA 4, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): CC(Oc1ccnc2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: PSGFUTMQBCOQRG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 350.81, ALogP 4.61, HBA 5, HBD 0, PSA 52.83, QED 0.54
Compound (SMILES): CSc1nc(N)nc(-c2ccccc2)n1
InChIKey: WXNISKFTJGYTJO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 218.28, ALogP 1.84, HBA 5, HBD 1, PSA 64.69, QED 0.78
Compound (SMILES): CC(Oc1cccc2c1ccc[n+]2[O-])c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: KWGAZSLMUCKQFA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 366.81, ALogP 3.85, HBA 5, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): CCN(CC)CCOc1cc(-c2nc(N)nc3sc(C(=O)NC4CC4)cc23)c(Cl)cc1Cl
InChIKey: HLKJXAYPYNVMSI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 494.45, ALogP 4.86, HBA 7, HBD 2, PSA 93.37, QED 0.44
Compound (SMILES): C[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: PPCMZJZCQJICAL-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 389.81, ALogP 3.64, HBA 4, HBD 2, PSA 79.53, QED 0.7
Compound (SMILES): CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: XOZSUDLFWVLVDJ-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 417.86, ALogP 4.42, HBA 4, HBD 2, PSA 79.53, QED 0.6
Compound (SMILES): O=C(O)c1cn([C@H](CO)C2CCCCC2)c2ccc(Cc3cccc(Cl)c3F)cc2c1=O
InChIKey: YKTLLZRLPKVVDB-JOCHJYFZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 457.93, ALogP 5.2, HBA 4, HBD 2, PSA 79.53, QED 0.53
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3cc4ccccn4n3)CC2)cc1
InChIKey: JSGXAYKHXNUQAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor V2.61F/FV3.28,3.29LM mutant expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.94, ALogP 4.52, HBA 4, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZJJOMPTIHBGHO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 362.45, ALogP 2.51, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCNC(=S)NCCCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: BVDITAOPQQFWRP-JOKRGFMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1306.6
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CSCCNC(=S)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: VECQOQJVHJQPLP-BFVSDJMKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1235.48
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CSCCNC(=S)NCCNC(=O)c1cc(NC(=O)c2cncn2C)cn1C
InChIKey: WKOZWEWREOSBAF-LTWGHEKMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 783.99, ALogP 2.86, HBA 11, HBD 6, PSA 179.61, QED 0.14