lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1c2n(c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c1=O)CCCC2
InChIKey: QDIIXOKIKZJLBZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 134.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 526.68, ALogP 5.16, HBA 6, HBD 1, PSA 72.26, QED 0.32
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: HBGJQZBAGWKSCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 514.65, ALogP 5.29, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): Cc1ccccc1-c1c2n(c(=O)n(CCCCN3CCC(c4c(C)[nH]c5ccccc45)CC3)c1=O)CCCC2
InChIKey: YDDWWIJTBJHJRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 524.71, ALogP 5.77, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2sccc2c1=O
InChIKey: NJJWEWNCWUADKG-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 365.46, ALogP 2.31, HBA 7, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): Cc1csc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c12
InChIKey: DJHNXCBJNMGCIR-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.49, ALogP 2.61, HBA 7, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2scc(C(F)(F)F)c2c1=O
InChIKey: DULMDLBMVWELFG-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.46, ALogP 3.32, HBA 7, HBD 1, PSA 87.94, QED 0.68
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccsc2c1=O
InChIKey: KCZKDUARZRJQHC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 365.46, ALogP 2.31, HBA 7, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): Cc1csc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc12
InChIKey: KATIUIKHAYYOMJ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.49, ALogP 2.61, HBA 7, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): NCCNCCNCCNC(=O)c1c(O)c2ccccc2[nH]c1=O
InChIKey: FCPJAACLGKPDJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 333.39, ALogP -0.9, HBA 6, HBD 6, PSA 132.27, QED 0.33
Compound (SMILES): Cn1c(=O)c(C(=O)NCCNCCNCCN)c(O)c2ccccc21
InChIKey: KVYYZNYNSCMRTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.42, ALogP -0.89, HBA 7, HBD 5, PSA 121.41, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1c(O)c2c(Cl)cccc2[nH]c1=O
InChIKey: RIIOYYVUUQTLBU-FBCYGCLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 373.75, ALogP 2.06, HBA 6, HBD 5, PSA 135.01, QED 0.35
Compound (SMILES): CC1=C2C(=O)Nc3c(cccc3[N+](=O)[O-])C2NC(=O)N1C
InChIKey: PQQCOFMACIGRST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.26, ALogP 1.52, HBA 4, HBD 2, PSA 104.58, QED 0.6
Compound (SMILES): CCN1C(=O)NC2C(=C1C)C(=O)Nc1c2cccc1[N+](=O)[O-]
InChIKey: HGZVFTLDYVJYTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.29, ALogP 1.91, HBA 4, HBD 2, PSA 104.58, QED 0.64
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCn4cc(COc5ccc([C@@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: LPTFUKMDWXCPBR-IDKUVDLHSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at human FSHR receptor expressed in CHO-K1 cells assessed as inhibition of FSH-induced luciferase activity by CRE-driven luciferase reporter gene assay relative to control
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1225.52
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCOCCn4cc(COc5ccc([C@@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: HRBBGJYRISMCKP-XQIOEBDSSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at human FSHR receptor expressed in CHO-K1 cells assessed as inhibition of FSH-induced luciferase activity by CRE-driven luciferase reporter gene assay relative to control
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1269.57
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCOCCOCCn4cc(COc5ccc([C@@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: MJFLMQSEBMRCRT-UPFDQZFOSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at human FSHR receptor expressed in CHO-K1 cells assessed as inhibition of FSH-induced luciferase activity by CRE-driven luciferase reporter gene assay relative to control
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1313.62
Compound (SMILES): CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCN=[N+]=[N-])nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: DDRLORATFRULNL-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at human FSHR receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 682.84, ALogP 3.85, HBA 14, HBD 4, PSA 219.96, QED 0.03
Compound (SMILES): O=P(O)(O)Cc1ccncc1
InChIKey: FMAPICFMLRVVSP-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 173.11, ALogP 0.76, HBA 2, HBD 2, PSA 70.42, QED 0.65
Compound (SMILES): CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IEHSRERHOYOHOA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.5, ALogP 2.71, HBA 7, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): CCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: KPYDTDKHTIUCAB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.53, ALogP 3.1, HBA 7, HBD 0, PSA 86.74, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: GODQVOUTCHZIOJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 428.55, ALogP 3.49, HBA 7, HBD 0, PSA 86.74, QED 0.45
Compound (SMILES): CC(C)CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IQVPMSHPSMKSIK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.58, ALogP 3.73, HBA 7, HBD 0, PSA 86.74, QED 0.43
Compound (SMILES): CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: LWHDLJDNHJFUSI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 308.4, ALogP 0.91, HBA 6, HBD 0, PSA 77.51, QED 0.59
Compound (SMILES): CCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: BXWKQAHPQICDHI-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 322.43, ALogP 1.3, HBA 6, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: FDPYTWXXVNVJLZ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.46, ALogP 1.69, HBA 6, HBD 0, PSA 77.51, QED 0.56
Compound (SMILES): CC(C)CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: NMRGHYQXKHANMB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.48, ALogP 1.94, HBA 6, HBD 0, PSA 77.51, QED 0.55
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ccc4s3)c(F)c2)C1
InChIKey: PVVUFYZWSRTSJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.52, ALogP 5.21, HBA 4, HBD 1, PSA 53.43, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4nc(Cc5ccccc5)ccc4s3)c(F)c2)C1
InChIKey: WCLORTHIBMHSSY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ncc4s3)c(F)c2)C1
InChIKey: WBLGHYZRPQTGFQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)cnc4s3)c(F)c2)C1
InChIKey: QMNUVBHTCZWIBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)cc4s3)c(F)c2)C1
InChIKey: YHUJYSUWHIWQKN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.52, ALogP 5.21, HBA 4, HBD 1, PSA 53.43, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ncc(Cc5ccccc5)cc4s3)c(F)c2)C1
InChIKey: PEGAKMVCMGOLBB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cnc(Cc5ccccc5)cc4s3)c(F)c2)C1
InChIKey: SZUKHKIGVWYCCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)nc4s3)c(F)c2)C1
InChIKey: PXKJTYMRFSNITB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): C[C@@H](c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2n1
InChIKey: CXOPPLGMWBBMQK-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.54, ALogP 5.17, HBA 5, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2n1
InChIKey: CXOPPLGMWBBMQK-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.54, ALogP 5.17, HBA 5, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): CC(C)(c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2n1
InChIKey: QUWSDCUDDZSZRI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.56, ALogP 5.34, HBA 5, HBD 1, PSA 66.32, QED 0.42
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)C1
InChIKey: KCMALGDZUKTGJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay
Measurement: EC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.55, ALogP 5.09, HBA 5, HBD 1, PSA 66.32, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCC5)nc4s3)c(F)c2)C1
InChIKey: KVSCIJUANFKDHN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.57, ALogP 5.48, HBA 5, HBD 1, PSA 66.32, QED 0.4
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCCCC5)nc4s3)c(F)c2)C1
InChIKey: OIQUGXZGFRNXRR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 501.63, ALogP 6.26, HBA 5, HBD 1, PSA 66.32, QED 0.34
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)cc4s3)c(F)c2)C1
InChIKey: RWWBUTGMPHDFGX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 458.56, ALogP 5.7, HBA 4, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1cccc(Cl)c1
InChIKey: AEVIOSRLIRIMJN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.71, ALogP 3.11, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1ccc(Cl)cc1
InChIKey: AYGQGXKXYLVIMD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human MDA-MB-231 cells preincubated for 4 hrs followed by tryptophan addition measured after 5 hrs by methylene blue dye based spectrophotometric method
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 271.71, ALogP 3.11, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): S=C(Nc1cccnc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: RQMLOTDTVWVVKB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.47, ALogP 3.03, HBA 3, HBD 2, PSA 40.19, QED 0.85
Compound (SMILES): Cc1cc(C)c2nc(Nc3nc(C)c(C)c(O)n3)nc(C)c2c1
InChIKey: ZQNLHQMVYUYLMK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed as nuclear translocation by Western blot analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.37, ALogP 3.41, HBA 6, HBD 2, PSA 83.82, QED 0.75
Compound (SMILES): Nc1nc(=O)c2ncn(CCOCP(=O)(O)OP(=O)(O)O)c2[nH]1
InChIKey: HTCVLHBMFDJHHS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta by microplate reader analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 369.17, ALogP -1.03, HBA 9, HBD 5, PSA 202.88, QED 0.29
Compound (SMILES): Nc1nc(=O)c2ncn(CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2[nH]1
InChIKey: WIQKIFHQKGWZBQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta by microplate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.15, ALogP -0.91, HBA 11, HBD 6, PSA 249.41, QED 0.2
Compound (SMILES): Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)OP(=O)(O)O)c2n1
InChIKey: RAGKALDUAYWVMO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta by microplate reader analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 408.25, ALogP 0.25, HBA 10, HBD 5, PSA 194.94, QED 0.28
Compound (SMILES): Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2n1
InChIKey: PPJGRINGMNIPRG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta by microplate reader analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 488.23, ALogP 0.37, HBA 12, HBD 6, PSA 241.47, QED 0.18
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12
InChIKey: QXTWSUQCXCWEHF-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as inhibition of bacterial growth by measuring the NADH consumption rate at 20 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.43, ALogP 3.69, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3cccnc3)sc2n1
InChIKey: PBAJDSDQGTWEPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.97, ALogP 3.11, HBA 9, HBD 1, PSA 110.36, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
InChIKey: KVQYHOITLPMKDW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.33, ALogP 4.22, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CN(C)CCNc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIKey: UTTHZOMQMFDLBQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.36, ALogP 2.45, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ccncc12
InChIKey: QWIQBQDSYRRBAO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 329.36, ALogP 4.09, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12
InChIKey: XNRLOZWUTBNQJG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 343.39, ALogP 4.14, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCCc1ccccc1)c1ccncc12
InChIKey: MQGOUXWJBHWTTJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.41, ALogP 4.53, HBA 4, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): COc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: ORFKRAIKKNYTFV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.36, ALogP 4.23, HBA 5, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12
InChIKey: PZXKXPGUQKOESU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.77, ALogP 5.02, HBA 4, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ccncc12
InChIKey: ROVRRTZZCDGHGR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 333.32, ALogP 4.36, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ccncc12
InChIKey: FDLMFILSLBXXIV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccsc12
InChIKey: SIINIMHTUGVQHA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.26, ALogP 2.44, HBA 3, HBD 2, PSA 70.16, QED 0.69
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(OCCCO)c1ccsc12
InChIKey: DSHCNJPTTSGRAX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 303.34, ALogP 2.91, HBA 5, HBD 2, PSA 79.65, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCCO)c1ccsc12
InChIKey: WNDNHVKGAOSTKP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 302.36, ALogP 2.94, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: OHDIEDKKBOQSGF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.35, ALogP 4.21, HBA 4, HBD 2, PSA 75.11, QED 0.43
Compound (SMILES): N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: LRXAHARGWLKIQK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 340.34, ALogP 4.1, HBA 5, HBD 2, PSA 98.9, QED 0.54
Compound (SMILES): Clc1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3cnccc23)c1
InChIKey: IGKXMIGRJGFVEE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 373.81, ALogP 4.36, HBA 6, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CN/C2=N\O
InChIKey: GZFJKLCZUGRQGP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.39, ALogP 2.95, HBA 6, HBD 4, PSA 111.78, QED 0.42
Compound (SMILES): O=C1CCc2cc(Nc3c(-c4ncccn4)oc4cnccc34)ccc21
InChIKey: NAEIUOBSMUYCRY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 342.36, ALogP 4.16, HBA 6, HBD 1, PSA 80.91, QED 0.6
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CCC2=O
InChIKey: IZQSPKQTWMIXLH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.35, ALogP 3.88, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): O/N=C1\NCc2cc(Nc3c(-c4ncccn4)oc4cnccc34)ccc21
InChIKey: PZUHKQRSUMVMFJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.36, ALogP 3.27, HBA 7, HBD 3, PSA 108.46, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)Cc1c[nH]nc1-2
InChIKey: HGGAFUWUTJOQPZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 373.42, ALogP 4, HBA 5, HBD 3, PSA 95.84, QED 0.44
Compound (SMILES): CN/C=C/NC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)Cc1c[nH]nc1-2
InChIKey: HUHRYGTYUHLTKN-VOTSOKGWSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.42, ALogP 3.29, HBA 6, HBD 4, PSA 107.87, QED 0.37
Compound (SMILES): c1cnc(-c2oc3cnccc3c2Nc2ccc3c(c2)Cc2c[nH]nc2-3)nc1
InChIKey: AORAGEHQXBTRRF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.38, ALogP 4.32, HBA 6, HBD 2, PSA 92.52, QED 0.48
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1cnc2ccccc2c1
InChIKey: CQZDLONFRQFHPO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.35, ALogP 4.3, HBA 6, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(N)cccc2c1
InChIKey: JIKREMGSQBKRBM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 347.37, ALogP 4.48, HBA 6, HBD 2, PSA 90.38, QED 0.42
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1
InChIKey: KEBPJQMTPGEFMC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 348.36, ALogP 4.61, HBA 6, HBD 2, PSA 84.59, QED 0.52
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(O)c(F)ccc2c1
InChIKey: DXZJFGPBCFHUHI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.35, ALogP 4.75, HBA 6, HBD 2, PSA 84.59, QED 0.51
Compound (SMILES): CC(C)NC(=O)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1
InChIKey: UKYPTBNZTNSWQG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 361.4, ALogP 4.57, HBA 5, HBD 3, PSA 87.39, QED 0.5
Compound (SMILES): CN(C)/C=C/NC(=O)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1
InChIKey: ODAKYRNOKBCGQV-ZHACJKMWSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 388.43, ALogP 4.19, HBA 6, HBD 3, PSA 90.63, QED 0.47
Compound (SMILES): Oc1cccc2cc(Nc3c(-c4ncccn4)oc4cnccc34)ccc12
InChIKey: VWKOZUNKVKWHGC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 354.37, ALogP 4.89, HBA 6, HBD 2, PSA 84.07, QED 0.48
Compound (SMILES): CN1CCN(Cc2cnc(-c3oc4cnccc4c3Nc3ccc4c(O)cccc4c3)nc2)CC1
InChIKey: MFJJLZIXKPDJHY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.55, ALogP 4.63, HBA 8, HBD 2, PSA 90.55, QED 0.39
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc(Cl)c(O)c1
InChIKey: LWSFOZQZLISMFL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.74, ALogP 4.11, HBA 6, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1oc2cnccc2c1Nc1ccc(Cl)c(O)c1
InChIKey: OIRYQIYPLLNMQN-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 345.79, ALogP 4.07, HBA 5, HBD 3, PSA 87.39, QED 0.66
Compound (SMILES): O=C(Nc1ncccn1)c1oc2cnccc2c1Nc1ccc(Cl)c(O)c1
InChIKey: WJDMYVBMQQULTP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 381.78, ALogP 3.97, HBA 7, HBD 3, PSA 113.17, QED 0.49
Compound (SMILES): c1cnc(-c2oc3cnccc3c2Nc2cccc3[nH]ncc23)nc1
InChIKey: DXAZNLDWFQEWKT-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.34, ALogP 3.9, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Clc1ccc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c12
InChIKey: FPSVVKGOIPACJI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.78, ALogP 4.56, HBA 6, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): Clc1cc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c2c1
InChIKey: QFBXRRPMXXIQQZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.78, ALogP 4.56, HBA 6, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): CC(C)NC(=O)c1oc2cnccc2c1Nc1ccc(Cl)c2[nH]ncc12
InChIKey: DNYAAHTZRMZFAD-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 369.81, ALogP 4.24, HBA 5, HBD 3, PSA 95.84, QED 0.5
Compound (SMILES): Cc1ccc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c12
InChIKey: RNSNOEBDSVXMIU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.36, ALogP 4.21, HBA 6, HBD 2, PSA 92.52, QED 0.51
Compound (SMILES): Fc1ccc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c12
InChIKey: LVLJJMDKBNKYIH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 346.33, ALogP 4.04, HBA 6, HBD 2, PSA 92.52, QED 0.51
Compound (SMILES): Cc1cc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c2c1Cl
InChIKey: ZOOUXHZNCBQCRB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.81, ALogP 4.87, HBA 6, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): CCc1n[nH]c2c(Cl)ccc(Nc3c(-c4ncccn4)oc4cnccc34)c12
InChIKey: JOIYVAOMEJSCBK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.83, ALogP 5.12, HBA 6, HBD 2, PSA 92.52, QED 0.44
Compound (SMILES): NCCCc1n[nH]c2c(Cl)ccc(Nc3c(-c4ncccn4)oc4cnccc34)c12
InChIKey: WJWJAKINFQRTRI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.88, ALogP 4.45, HBA 7, HBD 3, PSA 118.54, QED 0.37
Compound (SMILES): OCCCc1n[nH]c2c(Cl)ccc(Nc3c(-c4ncccn4)oc4cnccc34)c12
InChIKey: GJPGNFNVUJLBQZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.86, ALogP 4.48, HBA 7, HBD 3, PSA 112.75, QED 0.37