lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1939 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1
InChIKey: DTWRYSLEWSOAST-JWGURIENSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.56, ALogP 3.15, HBA 5, HBD 3, PSA 93.78, QED 0.51
Compound (SMILES): COc1ccc(Cn2cccc(NC(=O)Nc3cccc(OC)c3)c2=O)cc1
InChIKey: IXALCMDXGSZDGO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.42, ALogP 3.56, HBA 5, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CSc1nc(C)cc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1.Cl
InChIKey: XRPNXBRSKYDUMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.4, ALogP 3.37, HBA 6, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)nc(C2CC2)n1.Cl
InChIKey: KXPDUNKSCJWNNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 407.56, ALogP 3.22, HBA 5, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccoc4)cc3)[nH]c2c1
InChIKey: NMXNGDRZMHTXDQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.39, ALogP 3.89, HBA 4, HBD 1, PSA 75.96, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccs4)cc3)[nH]c2c1
InChIKey: FFLACNAXGFCCBT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.46, ALogP 4.36, HBA 4, HBD 1, PSA 62.82, QED 0.59
Compound (SMILES): O=C1C(Cl)=C(NCc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: XSOMTERRMCAGSK-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.65, ALogP 4.11, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: MWSUIZKGNWELRF-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 361.61, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: RKOOMTFLQHEJFF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 388.68, ALogP 2.95, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNC(C)(C)C3)cn2)n1
InChIKey: JEEUJOMJWBHMCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2787 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): COc1ccccc1-c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: QZEXFNKCPOFGAE-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp technique
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1
InChIKey: WCWCVRCRBPFOOB-JWGURIENSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.58, ALogP 2.05, HBA 6, HBD 3, PSA 97.02, QED 0.53
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(CN2CCCCC2)cc1
InChIKey: GNNMAPGYHFHFJB-QNGOZBTKSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 1292 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.51, ALogP 3.83, HBA 4, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): COc1c(C)nc(C)nc1C(=O)NCCCN1CCN(c2cccc(C)c2C)CC1.Cl
InChIKey: UETCBWKKMOBPNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 411.55, ALogP 2.66, HBA 6, HBD 1, PSA 70.59, QED 0.71
Compound (SMILES): COc1c(C)nc(C)nc1C(=O)NCCN1CCN(c2cccc(C)c2C)CC1.Cl
InChIKey: UNSFBRHQHPUNOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 397.52, ALogP 2.27, HBA 6, HBD 1, PSA 70.59, QED 0.81
Compound (SMILES): CS(=O)(=O)c1cnc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: BWABONCEYZCPSJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.41, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1
InChIKey: WUMYVNAGGQHXJW-MRVPVSSYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 374.66, ALogP 2.61, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): C[C@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1
InChIKey: WUMYVNAGGQHXJW-QMMMGPOBSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.66, ALogP 2.61, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CC1C(=O)NCCN1C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: LAJCAHFPXAHWMM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 388.64, ALogP 2.14, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CC1CN(c2ccc(Nc3nccc(-c4c(C(C)C)n[nH]c4Cl)n3)nc2)CC(C)N1
InChIKey: RRMMUFLOCMXAIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3625 nM (pChEMBL 5.440000057220459)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3862 nM (pChEMBL 5.409999847412109)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(C3CC3)nc12
InChIKey: OUENCNZMGZDHGX-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp technique
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 311.39, ALogP 2.53, HBA 4, HBD 1, PSA 58.37, QED 0.95
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(C)C(=O)CN(C)C)cc1
InChIKey: PNLWAVIPRZPHPC-UYRXBGFRSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 2928 nM (pChEMBL 5.53000020980835)
Descriptors: MW 421.5, ALogP 2.37, HBA 5, HBD 3, PSA 93.78, QED 0.6
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCN(C)CC1)c1ccccc1
InChIKey: DVCSUGRKKGJBHN-FCQUAONHSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.54, ALogP 3.28, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3OC(F)(F)F)ncc1CC2
InChIKey: GCFCQBCBKXQUCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 404.35, ALogP 2.72, HBA 7, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): COc1c(C)nc(C)nc1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: LSXRPPLOEWTOFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.36, ALogP 2.96, HBA 6, HBD 1, PSA 70.59, QED 0.75
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1Cc1ccco1
InChIKey: AKOLLOOKOCBFDX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.47, ALogP 3.68, HBA 9, HBD 1, PSA 98.98, QED 0.47
Compound (SMILES): CCCCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: KSGKTOITXHOGGI-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 416.74, ALogP 3.73, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: LYCGWUODYAKCJR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 404.68, ALogP 1.93, HBA 5, HBD 1, PSA 64.09, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 4142 nM (pChEMBL 5.380000114440918)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 5265 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCCCC1)c1ccccc1
InChIKey: ZBIAZQFNVYYLOE-FCQUAONHSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.53, ALogP 4.52, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: YDKNADAGXQBUTQ-IZHYLOQSSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 504.61, ALogP 4.11, HBA 5, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: IMPLASSOUGGFTO-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 547.68, ALogP 3.7, HBA 6, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)c1
InChIKey: VTQGIZQKCPGUNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.83, ALogP 4.34, HBA 4, HBD 2, PSA 72.36, QED 0.67
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(O)ccc31)OCO2
InChIKey: FFJSPULNDJGPKT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in membranes
Measurement: IC50 = 15561.5 nM (pChEMBL 4.809999942779541)
Descriptors: MW 501.49, ALogP 4.03, HBA 7, HBD 3, PSA 135.29, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: VEFDUZNTHFBSFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6
Measurement: IC50 = 1664 nM (pChEMBL 5.78000020980835)
Descriptors: MW 502.5, ALogP 2.47, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N)ccc3OC(F)(F)F)ncc1CC2
InChIKey: NCDFJOWBEBTLBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 419.37, ALogP 2.3, HBA 8, HBD 3, PSA 133.97, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: CTZLXTQEVUMJMU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.43, ALogP 6.33, HBA 1, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): N#Cc1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: DYBZWZFBKLZNTG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.34, ALogP 4.91, HBA 2, HBD 1, PSA 52.47, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)nc3)[nH]c2c1
InChIKey: FCKLYWUQEVLIRI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.41, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)n1
InChIKey: DADSECVBBZZYMI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.5, ALogP 3.98, HBA 9, HBD 1, PSA 98.98, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: CINFJKPJKCBEHV-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.73, ALogP 1.94, HBA 6, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: IJQMOYMWPPVLOA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 436.73, ALogP 4.14, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(C)C)C2=O)C(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
InChIKey: GYYXKPBLWDDQQK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Flu-BakBH3 peptide binding to recombinant human MCL1 after 15 mins by fluorescence polarization assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.51, ALogP 4.85, HBA 8, HBD 4, PSA 149.2, QED 0.45
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 13964 nM (pChEMBL 4.860000133514404)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: DJQVUYJBUCHJDH-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 561.71, ALogP 4.04, HBA 6, HBD 2, PSA 102.06, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
InChIKey: XXDZSNJTAQNIAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(CO)nc3ccccc32)ccc1Cl
InChIKey: FDKWBNMTKPSTKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.83, ALogP 1.71, HBA 6, HBD 2, PSA 115.28, QED 0.65
Compound (SMILES): CN1CCCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: UYAHRXNGFXMMIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.53, ALogP 2.86, HBA 9, HBD 2, PSA 114.43, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: BITOVZIDEAIQGL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.41, ALogP 3.68, HBA 3, HBD 2, PSA 88.84, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccn2cc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: QBKAATYCRQYMOC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.43, ALogP 4.07, HBA 4, HBD 0, PSA 51.44, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: FFIODSCICHFHOU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1
InChIKey: DMHGHAFCFRGIAY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CC(C)C)C2=O)C(=O)c2cc(O)c(O)c(CC(C)C)c2C1=O
InChIKey: QMQSAWHWCPIWPF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 518.56, ALogP 5, HBA 8, HBD 4, PSA 149.2, QED 0.4
Compound (SMILES): CSc1nc(Cl)c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: NLZOFAOZKQDCKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.83, ALogP 2.11, HBA 7, HBD 2, PSA 121.76, QED 0.49
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: ZYSFQPYDGIWDSA-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.63, ALogP 4.28, HBA 5, HBD 3, PSA 93.78, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIKey: UUAIBIWLOHLXLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 439.92, ALogP 3.81, HBA 5, HBD 1, PSA 95.05, QED 0.46
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): CCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: JZVDVZMUHGSKGI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 2868.4 nM (pChEMBL 5.539999961853027)
Descriptors: MW 543.57, ALogP 5.12, HBA 7, HBD 2, PSA 124.29, QED 0.28
Compound (SMILES): O=C(O)c1[nH]c(-c2ccccc2)nc1C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIKey: XJLNQOIHQWKQEL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 in serum starved human PC3 cells assessed as reduction in insulin-induced p7)S6 kinase phosphorylation
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 425.49, ALogP 4.66, HBA 3, HBD 2, PSA 86.29, QED 0.43
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCC(N5CCCC5)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: WTGYPEXVSDUQOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.59, ALogP 3.78, HBA 9, HBD 2, PSA 114.43, QED 0.47
Compound (SMILES): C[S+]([O-])c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: OGJNEVVUAVJJLL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.42, ALogP 4.77, HBA 2, HBD 1, PSA 51.74, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)cc1
InChIKey: DZKSQKSIOPMNAA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1
InChIKey: MHNYBXVFZLPFIQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.75, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)n1C
InChIKey: PPLGDSLAUUXVNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.46, ALogP 4.36, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): CSc1nc(Cl)c(C#N)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KPGBMKKTYAQUGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 369.86, ALogP 1.98, HBA 7, HBD 2, PSA 121.76, QED 0.47
Compound (SMILES): CSc1nc(Cl)c(C#N)c(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KGPDPAGUNPLPNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 383.89, ALogP 2.03, HBA 7, HBD 2, PSA 121.76, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1
InChIKey: YLJGNMFEAJARMT-IZHYLOQSSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 440.55, ALogP 4.43, HBA 4, HBD 3, PSA 73.47, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN(C)C)cc1)c1ccccc1
InChIKey: JVOASSRFSRQUDN-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 497.6, ALogP 3.89, HBA 5, HBD 3, PSA 93.78, QED 0.41
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: PXKXNBMBKGONPB-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.65, ALogP 4.63, HBA 5, HBD 2, PSA 84.99, QED 0.4
Compound (SMILES): CCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: QAMASBKIYJEUQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.88, ALogP 3.17, HBA 5, HBD 1, PSA 95.05, QED 0.65
Compound (SMILES): CCCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: KIJYPBCMKSZQGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.91, ALogP 3.56, HBA 5, HBD 1, PSA 95.05, QED 0.61
Compound (SMILES): CN1CCC(Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: WNSIYZQLZXMELB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 3451 nM (pChEMBL 5.460000038146973)
Descriptors: MW 516.53, ALogP 3.22, HBA 9, HBD 3, PSA 123.22, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: OBNJEGKQRUDUQM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.42, ALogP 4.44, HBA 3, HBD 1, PSA 62.82, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: PEDJHCMYIVIMPX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1
InChIKey: ZJXIUGNEAIHSBI-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]almorexant from recombinant human OX2R expressed in CHO cells
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 477.56, ALogP 5.43, HBA 5, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: PQZACRBVZDBFDV-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.72, ALogP 5.16, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SBNOUSIFZCQQID-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 450.75, ALogP 4.13, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: LOYSCNBYDPTSAA-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 285.39, ALogP 3.73, HBA 4, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCNCC2)n1
InChIKey: JKOBDZOYRWHJIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 286.38, ALogP 2.15, HBA 5, HBD 3, PSA 78.52, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CNCCCC(C#N)(c1ccccc1C)C(C)C
InChIKey: VTFYVPYYPOIEIU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.38, ALogP 3.41, HBA 2, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CNCCCC1Sc2ccccc2Oc2ccccc21
InChIKey: OKHWNJARAFKRRE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.41, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CN(C)CCC(=O)c1cc2c(cc1Br)OCCCO2
InChIKey: AAUXSCJWHPEDAN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.21, ALogP 2.74, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FJPCLEAXXQFJFD-KTHKBMNISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 611.74, ALogP 0.75, HBA 7, HBD 6, PSA 199.61, QED 0.17
Compound (SMILES): N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: NLSMVHZVUXJRBT-AQRCPPRCSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 766.9, ALogP -0.12, HBA 11, HBD 8, PSA 248.94, QED 0.11
Compound (SMILES): N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VONFJXUWECQUIR-CJKOIZGMSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 794.96, ALogP 0.66, HBA 11, HBD 8, PSA 248.94, QED 0.12
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Cl)c1O
InChIKey: RJMZIUFNDNYWDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Competitive inhibition of human recombinant AKR1C1 Leu308Val mutant by fluorescence assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 248.66, ALogP 3.41, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CNCCCCOc1ccc(C)cc1OC
InChIKey: LTGSNCRURKZBPD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.32, ALogP 2.38, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CCc1cc(OCCCCNC)ccc1Cl
InChIKey: OVMRPTRWLMVAPK-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.76, ALogP 3.28, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-QWHCGFSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(F)c1O
InChIKey: TWDUDGDZLVAYPU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human AKR1C1-mediated progesterone metabolism expressed in bovine aortic endothelial cells assessed as formation of 20alpha-hydroxyprogesterone pretreated for 2 hrs before progesterone challenge measured after 6 hrs by LC/MS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 232.21, ALogP 2.9, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCN2CCCC2)cc1
InChIKey: PQSPRJCWUCYYOV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 282.41, ALogP 1.76, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)CCCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: BWRRMRDTWHDSFT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.83, ALogP 2.49, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CNCC1CCN(CCc2ccc(Cl)cc2)CC1
InChIKey: HTIBPJUCZFPXPN-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.82, ALogP 2.81, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: YPWHECVRDQMPJB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(F)cc23)C1
InChIKey: LRSVJJWABVMKRA-PWSUYJOCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIKey: KBRAYUZSEMVULO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.72, ALogP 2.13, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): CCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2C)c(C(C)(C)CC)c1.[Br-]
InChIKey: FECVABMYWNCYPV-UHFFFAOYSA-M
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 31250 nM (pChEMBL 4.5)
Descriptors: MW 396.64, ALogP 6.83, HBA 1, HBD 0, PSA 13.11, QED 0.32
Compound (SMILES): CCOC(=O)c1c[nH]c2c(CC)cccc2c1=O
InChIKey: IXXFUMUBUIACJY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 245.28, ALogP 2.27, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): COc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIKey: SSTCHTLFFVJUGP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.4, ALogP 4.15, HBA 5, HBD 2, PSA 59.07, QED 0.71
Compound (SMILES): COc1cc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: SJRKOTAQYRWPTE-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 480.59, ALogP 7.28, HBA 5, HBD 2, PSA 67.37, QED 0.26
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3ccc(Br)cc3)c2c1
InChIKey: MZVSIBXXRHWCLZ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.25, ALogP 5.45, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): Cc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O
InChIKey: HSYUWLOZMGPYKC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.34, ALogP 2.69, HBA 5, HBD 1, PSA 89.27, QED 0.62
Compound (SMILES): CC(=O)N(C)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O
InChIKey: XLQDLTNRQJXBOY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.34, ALogP 1.09, HBA 5, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NC(C)C
InChIKey: VGIYTWUCLMICKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Assay on TRPM8 Modulators: A test comparable with that previously described in the literature by Behrendt H. J. et al., Br. J. Pharmacol. 141, 2004, 737-745, is carried out. The agonisation or antagonisation of the receptor can be quantified by means of a Ca2+-sensitive dye (e.g. FURA, Fluo-4, etc.). Agonists on their own bring about an increase in the Ca2+-signal; antagonists in the presence of, for example, menthol bring about a reduction in the Ca2+-signal (in each case detected by means of the Fluo-4 dye, which due to the Ca2+ has other fluorescent properties).To begin with, in a manner known per se, in cell culture flasks a fresh culture of transformed HEK cells is prepared. The HEK293-TRPM8 test cells are removed using trypsin from the cell culture flasks and 40 000 cells/well are sown with 100 μl medium in 96-well plates (Greiner #655948 Poly-D-lysine coated). In order to induce the TRPM8 receptor the growth medium tetracycline is mixed in (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline). The next day the cells are charged with Fluo-4Am dye and the test is performed. The procedure is as follows:    Addition of 100 μl/well of dye solution Ca-4 Kit (RB 141, Molecular Devices) per 100 μl of medium (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline).    Incubation in the incubator for 30 minutes/37° C./5% CO2, 30 minutes/RT.    Preparation of the test substances (different concentrations in 200 μl HBSS buffer), and of positive controls (different concentrations of menthol or icilin or ionomycin in 200 μl HBSS buffer) and negative controls (just 200 μl of HBSS buffer).    Addition of the test substances in quantities of 50 μl/well and measurement of the change in fluorescence (e.g. in the FLIPR assay device, Molecular Devices or NovoStar, BMG) at 485 nm excitation, 520 nm emission, and evaluation of the effective strength of the various substances/concentrations and determination of the EC50 values.The test substances are used in triplicate in concentrations of between 0.1 and 200 μm in the assay. Normally the compounds are kept ready in DMSO solutions and diluted for the assay to a maximum DMSO concentration of 2%.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 244.3, ALogP 2.37, HBA 5, HBD 1, PSA 59.93, QED 0.89
Compound (SMILES): CC1=C(CC(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2C1=O
InChIKey: TZGKWYPKVUZODV-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.32, ALogP 3.56, HBA 5, HBD 0, PSA 94.35, QED 0.48