lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: IIHSBRSDVGUWER-IPPBACCNSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 441.54, ALogP 4.49, HBA 6, HBD 1, PSA 73.44, QED 0.38
Compound (SMILES): CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UGGGUUOMJJSLOR-FJEPWZHXSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.56, ALogP 4.56, HBA 6, HBD 1, PSA 73.44, QED 0.36
Compound (SMILES): CCCCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: GYGDJIJJUWOMRC-FJEPWZHXSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 455.56, ALogP 4.71, HBA 6, HBD 1, PSA 73.44, QED 0.35
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: RQJXNGZLPCZKFS-WCMJOSRZSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.59, ALogP 4.95, HBA 6, HBD 1, PSA 73.44, QED 0.33
Compound (SMILES): C/C(=N\OC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: BZALTIILUKKHEU-VTNSRFBWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 483.62, ALogP 5.34, HBA 6, HBD 1, PSA 73.44, QED 0.31
Compound (SMILES): C/C(=N\OCC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: XDTHMZDYYMXLKO-DPNNOFEESA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.64, ALogP 5.59, HBA 6, HBD 1, PSA 73.44, QED 0.28
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: QGMACHJORMNYMR-FJEPWZHXSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.56, ALogP 4.88, HBA 6, HBD 1, PSA 73.44, QED 0.35
Compound (SMILES): C/C(=N\OC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WZPJVJBPNASYEY-WCMJOSRZSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 469.59, ALogP 5.27, HBA 6, HBD 1, PSA 73.44, QED 0.33
Compound (SMILES): C/C(=N\OCC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WBNNWMOEDXYOBE-VTNSRFBWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 483.62, ALogP 5.51, HBA 6, HBD 1, PSA 73.44, QED 0.3
Compound (SMILES): CCn1c2ccc(/C(C)=N/OCC(C)C)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: RWSJUXSATAVQQG-WCMJOSRZSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 469.59, ALogP 4.95, HBA 6, HBD 1, PSA 73.44, QED 0.33
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccccc13)CNC2=O
InChIKey: GOPWMXCRSJOJRB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.38, ALogP 3.06, HBA 3, HBD 2, PSA 62.71, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JDVIBJLNEIKOTF-VDXNIVNJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 760.98, ALogP 0.63, HBA 10, HBD 9, PSA 272.3, QED 0.07
Compound (SMILES): C#CCN1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1
InChIKey: PRJCFROAJDAXAD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 428.51, ALogP 2.47, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N(C)C)c34)cc2C)cn1
InChIKey: XNXUDGXKTVZKLB-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.53, ALogP 5.03, HBA 7, HBD 1, PSA 89.47, QED 0.42
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C
InChIKey: XGGPNQWFYUZWNO-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.53, ALogP 4.02, HBA 8, HBD 1, PSA 98.06, QED 0.39
Compound (SMILES): C[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C
InChIKey: XGGPNQWFYUZWNO-KRWDZBQOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.53, ALogP 4.02, HBA 8, HBD 1, PSA 98.06, QED 0.39
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(N)=O
InChIKey: RGTLKPMCFJUHDZ-OAHLLOKOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 439.48, ALogP 3.42, HBA 8, HBD 2, PSA 120.84, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12
InChIKey: PMDGVRFVXOHVGF-MRXNPFEDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 453.51, ALogP 3.68, HBA 8, HBD 2, PSA 106.85, QED 0.39
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N1CCOCC1
InChIKey: SMSWJYWJBIOKNH-LJQANCHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 509.57, ALogP 3.79, HBA 9, HBD 1, PSA 107.29, QED 0.35
Compound (SMILES): C[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N1CCOCC1
InChIKey: SMSWJYWJBIOKNH-IBGZPJMESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 509.57, ALogP 3.79, HBA 9, HBD 1, PSA 107.29, QED 0.35
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12)C(=O)N(C)C
InChIKey: BBJFDODASSZYKE-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.54, ALogP 4.77, HBA 7, HBD 1, PSA 85.17, QED 0.36
Compound (SMILES): C[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12)C(=O)N(C)C
InChIKey: BBJFDODASSZYKE-KRWDZBQOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.54, ALogP 4.77, HBA 7, HBD 1, PSA 85.17, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: WXVGRYVQNLPYBE-MRXNPFEDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 470.51, ALogP 4.42, HBA 7, HBD 2, PSA 93.96, QED 0.37
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12)C(=O)N1CCOCC1
InChIKey: PJOBQWOUMSIZKE-LJQANCHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 526.57, ALogP 4.54, HBA 8, HBD 1, PSA 94.4, QED 0.33
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12)C(=O)N(C)C
InChIKey: SPQOUTREGZQUFW-OAHLLOKOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.56, ALogP 4.08, HBA 9, HBD 1, PSA 98.06, QED 0.38
Compound (SMILES): C[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12)C(=O)N(C)C
InChIKey: SPQOUTREGZQUFW-HNNXBMFYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.56, ALogP 4.08, HBA 9, HBD 1, PSA 98.06, QED 0.38
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12)C(N)=O
InChIKey: RVVGPIUUCSXRDL-CYBMUJFWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.51, ALogP 3.48, HBA 9, HBD 2, PSA 120.84, QED 0.39
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12)C(=O)N1CCOCC1
InChIKey: OPUMJZOXVSSCCU-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.6, ALogP 3.85, HBA 10, HBD 1, PSA 107.29, QED 0.35
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N(C)C
InChIKey: FCBLJVFIYLTZPQ-OAHLLOKOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.56, ALogP 4.08, HBA 9, HBD 1, PSA 98.06, QED 0.38
Compound (SMILES): C[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N(C)C
InChIKey: FCBLJVFIYLTZPQ-HNNXBMFYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.56, ALogP 4.08, HBA 9, HBD 1, PSA 98.06, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12
InChIKey: HUSDYKHBBUDXHX-CQSZACIVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.54, ALogP 3.74, HBA 9, HBD 2, PSA 106.85, QED 0.38
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1
InChIKey: RZPOCZHUFDCVQZ-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 515.6, ALogP 3.85, HBA 10, HBD 1, PSA 107.29, QED 0.35
Compound (SMILES): C[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1
InChIKey: RZPOCZHUFDCVQZ-KRWDZBQOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB2 autophosphorylation in MCF7 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.6, ALogP 3.85, HBA 10, HBD 1, PSA 107.29, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1n[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ONAOYFWOLYWDEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.29, ALogP 2.65, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): CCNc1ccc2[nH]nc(NC(=O)Cc3ccccc3)c2c1
InChIKey: JKEUUKRCNVYFCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.36, ALogP 3.18, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): CCN(CC)c1ccc2[nH]nc(NC(=O)Cc3ccccc3)c2c1
InChIKey: YIOLMUUAQMURCL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.41, ALogP 3.59, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CCCN(CCC)c1ccc2[nH]nc(NC(=O)Cc3ccccc3)c2c1
InChIKey: GAVACURIHQESLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 350.47, ALogP 4.37, HBA 3, HBD 2, PSA 61.02, QED 0.63
Compound (SMILES): CCCCN(CCCC)c1ccc2[nH]nc(NC(=O)Cc3ccccc3)c2c1
InChIKey: FWVPTQWJTSGJSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.52, ALogP 5.15, HBA 3, HBD 2, PSA 61.02, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)Nc1n[nH]c2ccc(N3CCCC3=O)cc12
InChIKey: UXNFEAZGNVZCSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 334.38, ALogP 2.87, HBA 3, HBD 2, PSA 78.09, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1n[nH]c2ccc(N3CCCCC3=O)cc12
InChIKey: KUOVCBYFBMMJGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.41, ALogP 3.26, HBA 3, HBD 2, PSA 78.09, QED 0.76
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC2CC2)s1
InChIKey: OCTFEANBRUHNTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 307.81, ALogP 3.93, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)Nc1n[nH]c2ccc(N3C(=O)CNC3=O)cc12
InChIKey: KVTWTBGBZFXXJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.35, ALogP 1.8, HBA 4, HBD 3, PSA 107.19, QED 0.62
Compound (SMILES): CCNc1ncc(C(=O)Nc2c(C)cccc2Cl)s1
InChIKey: BMPGTXGFJHNBIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 295.8, ALogP 3.79, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CCCNc1ncc(C(=O)Nc2c(C)cccc2Cl)s1
InChIKey: WDRDWBPWVMWQDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.82, ALogP 4.18, HBA 4, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: DULLSEQKLNMVJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 370.43, ALogP 2.28, HBA 4, HBD 2, PSA 95.16, QED 0.74
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(C)C)s1
InChIKey: TWWJCLVWTGDEFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.82, ALogP 4.18, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): O=C(Cc1cccc(F)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: SYQYDDZJODBESY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.42, ALogP 2.42, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: JXSGQHRSUUOSAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.42, ALogP 2.42, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: SNTQCQYHQRHGKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.88, ALogP 2.94, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC2CCC2)s1
InChIKey: WQDSHOZNYXLPFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 321.83, ALogP 4.32, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: UYSFMAROJRGQCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.88, ALogP 2.94, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): CCCNc1ncc(C(=O)Nc2cc(C(N)=O)ccc2C)s1
InChIKey: IAICHONISYBRSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 318.4, ALogP 2.62, HBA 5, HBD 3, PSA 97.11, QED 0.76
Compound (SMILES): Cc1ccc(C(N)=O)cc1NC(=O)c1cnc(NC(C)C)s1
InChIKey: HUOOCINGGPARSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 318.4, ALogP 2.62, HBA 5, HBD 3, PSA 97.11, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: DJXFMECMJJONCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.88, ALogP 2.94, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): CCCNc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
InChIKey: RPWKWRDKUGCMCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 332.43, ALogP 2.89, HBA 5, HBD 3, PSA 83.12, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(C)c(NC(=O)c2cnc(NC(C)C)s2)c1
InChIKey: VKUZYKGBWQZFIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 332.43, ALogP 2.88, HBA 5, HBD 3, PSA 83.12, QED 0.79
Compound (SMILES): O=C(Cc1cccc(Br)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: XKDKTKPNGXUGSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 449.33, ALogP 3.05, HBA 4, HBD 2, PSA 95.16, QED 0.64
Compound (SMILES): CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
InChIKey: OYOUIHFZUAKCEF-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): CC[C@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
InChIKey: OYOUIHFZUAKCEF-NSHDSACASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: WSNJGDJRGNRVDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 449.33, ALogP 3.05, HBA 4, HBD 2, PSA 95.16, QED 0.64
Compound (SMILES): CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: OVTPSSRHMPJRCX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.45, ALogP 3.24, HBA 4, HBD 2, PSA 102.82, QED 0.66
Compound (SMILES): CNC(=O)c1ccc(C)c(NC(=O)c2cnc(NCCOC)s2)c1
InChIKey: KDLHBWKPZPMEHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 348.43, ALogP 2.12, HBA 6, HBD 3, PSA 92.35, QED 0.67
Compound (SMILES): CN(C(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12)S(C)(=O)=O
InChIKey: FFOMDIJZKUMUMF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 413.47, ALogP 3.59, HBA 4, HBD 1, PSA 94.03, QED 0.67
Compound (SMILES): Cc1cccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)c1
InChIKey: DLFSESWOWKXVMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.46, ALogP 2.59, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12
InChIKey: YADMBOONGRGHEI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.33, ALogP 4.14, HBA 3, HBD 2, PSA 79.03, QED 0.59
Compound (SMILES): CCCNc1ncc(C(=O)Nc2cc(C(=O)NCC)ccc2C)s1
InChIKey: BTKKSVLVRWFINE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.46, ALogP 3.28, HBA 5, HBD 3, PSA 83.12, QED 0.72
Compound (SMILES): CCS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: VWJFTNNUZFOFFH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 413.47, ALogP 3.63, HBA 4, HBD 2, PSA 102.82, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(C)c(NC(=O)c2cnc(NC(C)C)s2)c1
InChIKey: NHJIWURDWROFKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): CCCS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: LVHFCQSCVSCITQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.5, ALogP 4.02, HBA 4, HBD 2, PSA 102.82, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccn[nH]2)cc1NC(=O)c1cnc(NC(C)C)s1
InChIKey: QYSRTLVDKVDMSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 384.47, ALogP 3.5, HBA 6, HBD 4, PSA 111.8, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)Cc3ccccc3)c2c1
InChIKey: OSYRYXTXKLOGCP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.55, ALogP 4.81, HBA 4, HBD 2, PSA 102.82, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccnn2C)cc1NC(=O)c1cnc(NC(C)C)s1
InChIKey: GGZLVZQLKRUGGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 398.49, ALogP 3.51, HBA 7, HBD 3, PSA 100.94, QED 0.59
Compound (SMILES): CC(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: MBASOEPXYIUDPU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.5, ALogP 4.02, HBA 4, HBD 2, PSA 102.82, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)c3ccccc3)c2c1
InChIKey: PNQHJRKWZCVHHU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.52, ALogP 4.67, HBA 4, HBD 2, PSA 102.82, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnc(NC(C)C)s1
InChIKey: QGJDHDIEZQDSIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 385.45, ALogP 3.76, HBA 7, HBD 3, PSA 109.15, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)C(F)(F)F)c2c1
InChIKey: GVMNNUOOILCXIW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.42, ALogP 4.13, HBA 4, HBD 2, PSA 102.82, QED 0.55
Compound (SMILES): Cc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: BNXUVHSQMZRHIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.46, ALogP 2.59, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): COc1cc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(C)(=O)=O)c2cc1C#N
InChIKey: FIOACYLNJGQQFQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.47, ALogP 3.25, HBA 5, HBD 2, PSA 112.05, QED 0.6
Compound (SMILES): Cc1cc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(C)(=O)=O)c2cc1C#N
InChIKey: ZBOGZELFAGAESY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.47, ALogP 3.55, HBA 4, HBD 2, PSA 102.82, QED 0.64
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: MEKQZIRNPYPHGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.43, ALogP 1.99, HBA 5, HBD 3, PSA 115.39, QED 0.63
Compound (SMILES): CCCNc1nc2c(s1)C(=O)N(c1cc(C(=O)NC)ccc1C)C2
InChIKey: AFBREGDWOIYTHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.44, ALogP 2.79, HBA 5, HBD 2, PSA 74.33, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: ANXLTXNOZIKJSV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.49, ALogP 3.09, HBA 4, HBD 2, PSA 106.06, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(C)c(N2Cc3nc(NC(C)C)sc3C2=O)c1
InChIKey: HNHNFTHBXYHJQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.44, ALogP 2.79, HBA 5, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): Nc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: ODZNFTDJLNIURO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.45, ALogP 1.87, HBA 5, HBD 3, PSA 121.18, QED 0.59
Compound (SMILES): CNS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: OEKBSTHRROXMTR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.46, ALogP 2.75, HBA 4, HBD 3, PSA 114.85, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(N)(=O)=O)c2c1
InChIKey: REIWJOYRVJTUSV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.44, ALogP 2.49, HBA 4, HBD 3, PSA 128.84, QED 0.59
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: HLPOAKREBSMEOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.5, ALogP 2.35, HBA 5, HBD 2, PSA 98.4, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: URPJQPAEWCTXGU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.54, ALogP 3.87, HBA 4, HBD 2, PSA 106.06, QED 0.51
Compound (SMILES): CCCCNS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: OMXAYNLRGMUIBT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.54, ALogP 3.92, HBA 4, HBD 3, PSA 114.85, QED 0.4
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)Nc3ccccc3)c2c1
InChIKey: UZJDWBXVWOOLGQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.53, ALogP 4.64, HBA 4, HBD 3, PSA 114.85, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: YFIUABKREHXFIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.56, ALogP 3.13, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: ZXYIRNXOAJYLCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.57, ALogP 3.27, HBA 5, HBD 2, PSA 98.4, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(C)c(N2Cc3nc(NC4CCCC4)sc3C2=O)c1
InChIKey: LDCRZESTSIGKMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.48, ALogP 3.33, HBA 5, HBD 2, PSA 74.33, QED 0.87
Compound (SMILES): CSc1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: WNMRVXGHICLEOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.53, ALogP 3.01, HBA 5, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CCCNc1nc2c(s1)C(=O)N(c1cc(C(=O)NCC)ccc1C)C2
InChIKey: JZAVADFQZOENPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.47, ALogP 3.18, HBA 5, HBD 2, PSA 74.33, QED 0.83
Compound (SMILES): CCNC(=O)c1ccc(C)c(N2Cc3nc(NC(C)C)sc3C2=O)c1
InChIKey: DXAQHRDWQFMMLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 358.47, ALogP 3.18, HBA 5, HBD 2, PSA 74.33, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIKey: CXNXFUAHKZOVID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.53, ALogP 1.69, HBA 6, HBD 2, PSA 129.3, QED 0.61
Compound (SMILES): COCCNS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: CCQIMWXDQUFPQD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.52, ALogP 2.77, HBA 5, HBD 3, PSA 124.08, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc(C)c(N2CC3N=C(NC4CCCC4)SC3C2=O)c1
InChIKey: RSSZRZUNYKIVBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.52, ALogP 2.46, HBA 5, HBD 2, PSA 73.8, QED 0.83
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)N3CCOCC3)c2c1
InChIKey: OTHPPVLCKCFVAW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 470.53, ALogP 2.86, HBA 5, HBD 2, PSA 115.29, QED 0.55
Compound (SMILES): CCNC(=O)c1ccc(C)c(NC(=O)c2sc(NCC)nc2C)c1
InChIKey: NUOOEHBAGRZEFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 346.46, ALogP 3.19, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: AHERCVYSASKJDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.49, ALogP 3.44, HBA 4, HBD 2, PSA 95.16, QED 0.53
Compound (SMILES): CCCNc1nc(C)c(C(=O)Nc2cc(C(=O)NCC)ccc2C)s1
InChIKey: LOAVGPVCMJLVCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.48, ALogP 3.58, HBA 5, HBD 3, PSA 83.12, QED 0.7
Compound (SMILES): COc1cc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)N(C)C)c2cc1C#N
InChIKey: HZYSYLZPHSUAIN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.52, ALogP 3.1, HBA 5, HBD 2, PSA 115.29, QED 0.54
Compound (SMILES): Cc1cc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)N(C)C)c2cc1C#N
InChIKey: IVGVAVOXKWZRTA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.52, ALogP 3.4, HBA 4, HBD 2, PSA 106.06, QED 0.58
Compound (SMILES): CS(=O)(=O)NC(=O)NCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12
InChIKey: ASQXPPFKSBAWCP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.32, ALogP 3.54, HBA 3, HBD 3, PSA 91.06, QED 0.55
Compound (SMILES): CS(=O)(=O)NC(=O)NCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: AMPDDZBKINMTEI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.44, ALogP 2.65, HBA 4, HBD 3, PSA 114.85, QED 0.61
Compound (SMILES): O=C(NCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12)NS(=O)(=O)c1ccccc1
InChIKey: LHYCSAHLAIJJOV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 516.39, ALogP 4.97, HBA 3, HBD 3, PSA 91.06, QED 0.34
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC(=O)NS(=O)(=O)c3ccccc3Cl)c2c1
InChIKey: DIHOHCOABOMUCZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.95, ALogP 4.73, HBA 4, HBD 3, PSA 114.85, QED 0.36
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC(=O)NS(=O)(=O)c3ccc(F)cc3)c2c1
InChIKey: MRJFDMXTGXVYKU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.5, ALogP 4.22, HBA 4, HBD 3, PSA 114.85, QED 0.38
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC(=O)NS(=O)(=O)c3ccccc3)c2c1
InChIKey: DIFZTTKFHZJISC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of europium labeled-human IL8 from human cloned CXCR2 expressed in Sf9 membrane with Galphai3-beta-1-gamma-2 by DELFIA binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.51, ALogP 4.08, HBA 4, HBD 3, PSA 114.85, QED 0.4
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: ORZSTHMXZBZWIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.49, ALogP 3.44, HBA 4, HBD 2, PSA 95.16, QED 0.53
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: ACNJMIYZGUUYIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.53, ALogP 3.95, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): O=C(Cc1ccc(-c2ccncc2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
InChIKey: KAQTYVZQFWHKBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.52, ALogP 3.35, HBA 5, HBD 2, PSA 108.05, QED 0.49
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)c(F)c1
InChIKey: PJBCNDYSDXMUJE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.42, ALogP 3.28, HBA 6, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(OC)c(F)c1
InChIKey: JYTMUJIPYPATSA-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 441.46, ALogP 3.14, HBA 7, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): COc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)cc1F
InChIKey: YVJJMTMVIRUTNS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 455.49, ALogP 3.39, HBA 7, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)(F)F)c(F)c1
InChIKey: XRWMNVSTKRFTQU-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 479.43, ALogP 4.15, HBA 6, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)(F)F)c(F)c1
InChIKey: LFIGEYJGJXVKQN-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 493.46, ALogP 4.4, HBA 6, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)c(C)c1
InChIKey: POWWYPHZCLIFJG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 425.46, ALogP 3.44, HBA 6, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)c(OC)c1
InChIKey: MZPGIPIQQNZECD-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.46, ALogP 3.14, HBA 7, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): COc1cc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)ccc1F
InChIKey: DLCFLPILOQKELS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.49, ALogP 3.39, HBA 7, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)c(C(F)(F)F)c1
InChIKey: AMARTMBZWFOXQM-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.43, ALogP 4.15, HBA 6, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(F)c1
InChIKey: GVXHPTZRUCVIHJ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 429.42, ALogP 3.28, HBA 6, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(F)c1
InChIKey: BQMOKZAFKQYYAS-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 by SPA assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 443.45, ALogP 3.52, HBA 6, HBD 3, PSA 98.74, QED 0.38