lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-UPFHGQHHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)[C@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-AGGDQXJMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)[C@@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-BCXHYRKLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)O[C@@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: VQWNDNUDIOMNPV-VVHMCBODSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 381.47, ALogP 2.95, HBA 4, HBD 2, PSA 81.58, QED 0.82
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCC[C@@H](O)C2)CC1
InChIKey: RMXOUPIDCOTMSF-VVHMCBODSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 338.44, ALogP 2.85, HBA 3, HBD 2, PSA 49.49, QED 0.89
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](NCCCC(F)(F)F)CC1
InChIKey: KZDLVPSWMDBGSX-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.4, ALogP 4.33, HBA 2, HBD 2, PSA 38.05, QED 0.56
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NATRUDIFDYPBSP-JMUQELJHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 4.4, HBA 3, HBD 1, PSA 53.05, QED 0.8
Compound (SMILES): CN(Cc1cccc(C#N)c1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: HYRVBUOVRJKNRT-JMUQELJHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.49, ALogP 4.4, HBA 3, HBD 1, PSA 53.05, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: QUWKQLILDNQOAB-JMUQELJHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 372.5, ALogP 4.92, HBA 2, HBD 1, PSA 29.26, QED 0.75
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N(CCCC(F)(F)F)Cc2ccccc2)CC1
InChIKey: SBALHHSRJPLVIC-ZFJSRUIDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 454.53, ALogP 6.24, HBA 2, HBD 1, PSA 29.26, QED 0.45
Compound (SMILES): CC(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GHJQMOHMNJXRSC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.33, ALogP 2.09, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CS(=O)(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: QFYSNXQHVXXSSR-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 318.39, ALogP 1.51, HBA 3, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccccn2)CC1
InChIKey: JLLYEEBXCMXDOK-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cccnc2)CC1
InChIKey: OQPAUPGYUAEVCV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccncc2)CC1
InChIKey: BDKLBVJOAHIRMK-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N#Cc1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: FUAFKUHWQPVRHZ-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 342.39, ALogP 3.02, HBA 4, HBD 1, PSA 65.94, QED 0.93
Compound (SMILES): Cc1ccc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c(C)n1
InChIKey: OEBLNQRBMMRVDK-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 345.44, ALogP 3.76, HBA 3, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccc(F)nc2)CC1
InChIKey: QQVUXENLUIUCMJ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 335.37, ALogP 3.29, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CCOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: WORSZPDWEGVQNR-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.45, ALogP 3.32, HBA 5, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): NOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: FGSRUDZYLYKIIO-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 376.41, ALogP 2.18, HBA 6, HBD 2, PSA 94.47, QED 0.78
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ncccn2)CC1
InChIKey: AXNVOZYZWQKYNZ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 318.37, ALogP 2.54, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cncnc2)CC1
InChIKey: LCCVAFNHKYZRIL-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.37, ALogP 2.54, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): COc1ncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)cn1
InChIKey: FLORMQPGMJTURD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 348.4, ALogP 2.55, HBA 5, HBD 1, PSA 64.27, QED 0.9
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cnc(O)nc2)CC1
InChIKey: ZSYKEZDVVNCGSQ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 334.37, ALogP 2.25, HBA 5, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): COC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: ULGNQMQAXLOXHB-PKUWUEBNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.48, ALogP 3.28, HBA 4, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(C2CCCC(C(=O)O)C2)CC1
InChIKey: OUYYJIKUXWSIGZ-ITXXBFQVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 366.45, ALogP 3.19, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): NC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: OASXAPUIZDEBLF-ITXXBFQVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: WXRJQYAAIDCOMB-MOXWOTFGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 538.53, ALogP 3.63, HBA 6, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2ccccn2)c1
InChIKey: FYWLTAKAPWAJKV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as inhibition of PGE2 production
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: CODRFCXJZNEDOM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as inhibition of PGE2 production
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: POYHWBMEXFMZBF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as inhibition of PGE2 production
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 551.61, ALogP 7.02, HBA 2, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccncc2)c1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIKey: OVMCDUWMLQPNBU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as inhibition of PGE2 production
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIKey: LSEXYAQECWMUPY-QGZVFWFLSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of human CaMK2delta
Measurement: IC50 > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 430.51, ALogP 3.92, HBA 6, HBD 2, PSA 100.18, QED 0.59
Compound (SMILES): C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KLCHUAUMSZUJEX-KXBFYZLASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.51, ALogP 1.62, HBA 7, HBD 1, PSA 106.94, QED 0.34
Compound (SMILES): C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: BGUXTVRZPYKBBN-KXBFYZLASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 549.45, ALogP 3.64, HBA 7, HBD 1, PSA 112.93, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: MEGFCBVTRXVKDO-KKSFZXQISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 483.54, ALogP 2.01, HBA 7, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KFGJNQLPIZMSFB-XDHUDOTRSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 595.06, ALogP 5.06, HBA 6, HBD 1, PSA 103.7, QED 0.17
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: UDTXDKDGZMYOBK-DFBJGRDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 541.09, ALogP 4.35, HBA 6, HBD 1, PSA 103.7, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2Br)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: AFXZHRNVMMQHOL-XDHUDOTRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 589.5, ALogP 4.29, HBA 6, HBD 1, PSA 103.7, QED 0.24
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(F)ccc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: JAPLGNWCNXCEJT-XDHUDOTRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 545.05, ALogP 4.18, HBA 6, HBD 1, PSA 103.7, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: JGAIDLBSMBNOAG-XDHUDOTRSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 578.6, ALogP 4.55, HBA 6, HBD 1, PSA 103.7, QED 0.18
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: IXKRFERDVUXQLW-DFBJGRDBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.63, ALogP 3.84, HBA 6, HBD 1, PSA 103.7, QED 0.27
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: AYZCFZMCYDMFMY-DFBJGRDBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 574.64, ALogP 4.72, HBA 6, HBD 1, PSA 103.7, QED 0.18
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2C2CC2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: HUWMGZNULSXXSW-PPHZAIPVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 600.68, ALogP 5.29, HBA 6, HBD 1, PSA 103.7, QED 0.15
Compound (SMILES): Cc1ccc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
InChIKey: NYJKRUFCTNREQN-LVXARBLLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 520.67, ALogP 4.01, HBA 6, HBD 1, PSA 103.7, QED 0.27
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c(C)cn1
InChIKey: SOTNGZPOQMJOPI-BVZFJXPGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1cnc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
InChIKey: PQEGPXRQOCZFEH-DFBJGRDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1nsc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: YAQNYFRHXMKRGE-HJPURHCSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 527.69, ALogP 3.46, HBA 8, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1cc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)cn1
InChIKey: ICCQWMPCYVXIPA-DFBJGRDBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ncc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: WTIUPHRWVGHPRH-HJPURHCSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 596.05, ALogP 4.46, HBA 7, HBD 1, PSA 116.59, QED 0.18
Compound (SMILES): Cc1cc(C(F)(F)F)cnc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: SVXOKXGEZUGFFS-UUOWRZLLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 575.63, ALogP 4.11, HBA 7, HBD 1, PSA 116.59, QED 0.19
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(S(C)(=O)=O)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: BWHNAQMOABQLDB-BVZFJXPGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 605.15, ALogP 3.45, HBA 8, HBD 1, PSA 137.84, QED 0.22
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)n(C)n1
InChIKey: PDHFGTGPEOIGCF-SBUREZEXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 510.64, ALogP 2.43, HBA 8, HBD 1, PSA 121.52, QED 0.28
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: FSXHELJSQFRYHW-NBFOKTCDSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: FSXHELJSQFRYHW-WVQRXBFSSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: PJAVYAJQOLCAOO-RUINGEJQSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 400.52, ALogP 1.15, HBA 5, HBD 2, PSA 123.4, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: PJAVYAJQOLCAOO-LRHAYUFXSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 400.52, ALogP 1.15, HBA 5, HBD 2, PSA 123.4, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: BGDPHHMFGCHIEB-IBYPIGCZSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.55, ALogP 1.19, HBA 5, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: BGDPHHMFGCHIEB-XPKAQORNSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 414.55, ALogP 1.19, HBA 5, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2
InChIKey: ACAYLVCPBSTIHV-NBFOKTCDSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2
InChIKey: ACAYLVCPBSTIHV-WVQRXBFSSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C
InChIKey: VUWSFOHOCYLFCT-CMRZQDLTSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 408.53, ALogP -0.25, HBA 8, HBD 1, PSA 141.55, QED 0.73
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)C[C@]12CCC(CC1=O)C2(C)C
InChIKey: VUWSFOHOCYLFCT-XLJWCVSWSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 408.53, ALogP -0.25, HBA 8, HBD 1, PSA 141.55, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: WGTQOPKMWHLPHY-OZWXPUTRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in african green monkey COS7 cells after 60 mins by fluorescence plate reader
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 552.62, ALogP 3.1, HBA 6, HBD 4, PSA 124.76, QED 0.32
Compound (SMILES): N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O
InChIKey: UOCHFMVPMIYRHJ-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 403.38, ALogP 0.49, HBA 7, HBD 1, PSA 91.48, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2ccn(C)n2)ncn1Cc1cccc(C(F)(F)F)c1
InChIKey: DUTKICDSXNUMBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.34, ALogP 3.24, HBA 5, HBD 1, PSA 64.74, QED 0.77
Compound (SMILES): COc1ncc([C@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1
InChIKey: DQACSDIFXYEAFK-DRUWVYPFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 552.6, ALogP 3.03, HBA 11, HBD 2, PSA 163.96, QED 0.31
Compound (SMILES): CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
InChIKey: ASVWFAVGLYUDFD-PMACEKPBSA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Reversible inhibition of human ABHD16A expressed in HEK293 cells preincubated for 30 mins followed by 40 fold compound dilution and subsequent 1-LG substrate addition and measured at 30 mins time interval for 120 mins by fluorometric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.54, ALogP 5.71, HBA 4, HBD 0, PSA 44.76, QED 0.31
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KXOXGMSSGWQNPP-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.53, ALogP 5.77, HBA 5, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIKey: BJHCYTJNPVGSBZ-QPSGOUHRSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.79, ALogP 2.63, HBA 7, HBD 3, PSA 123.75, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)Nc2scc(C)c2-c2nc(C)n[nH]2)cc1
InChIKey: LXZLCVFQXWMBJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.42, ALogP 3.34, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(-c3ccncc3)cc2)n1
InChIKey: LRMJMUNRVWCGNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.48, ALogP 4.39, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(OCCCN3CCCCC3)cc2)n1
InChIKey: JXLXJDMNSAFVFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.61, ALogP 4.59, HBA 6, HBD 2, PSA 83.14, QED 0.46
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3nccnc23)n1
InChIKey: UBQAXNUSTYBVJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.43, ALogP 3.27, HBA 6, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3ncccc23)n1
InChIKey: YPUXXNJBUOZMOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.45, ALogP 3.88, HBA 5, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1
InChIKey: HQBDXBBDGWHRLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.42, ALogP 3.57, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)CN2C(=O)CCc3ccccc32)n1
InChIKey: UNUTTXCETMYXRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.46, ALogP 3.07, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: JCKBTQZTGPJTII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.3, ALogP 3.21, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: ZOUZXNPDTXVSEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.85, ALogP 3.1, HBA 5, HBD 2, PSA 90.98, QED 0.72
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1
InChIKey: WNRCGOJLZOLSJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.42, ALogP 2.32, HBA 6, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: GLVDZCDUMFNCFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.29, ALogP 4.03, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: MYLVKAPPYVXQKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.84, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): N#Cc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1ncn[nH]1
InChIKey: VINQLWACVZJJIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.4, ALogP 3.13, HBA 6, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: IHBXLESUKAAQDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.29, ALogP 4.03, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: BUCXDWXDBZUFMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.84, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): N#Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1
InChIKey: XCGZBGKVXSQTFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 360.4, ALogP 3.13, HBA 6, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: YRZASYCIZSWCKB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 by fluorimetric method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: WVJCBUXADPESMP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: MDZIRNPRVJEHHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(Cl)cc2)c1
InChIKey: UPJCPFBYPSSQEM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(Br)cc2)c1
InChIKey: QGRMQUFALFJLGQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 91400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 292.13, ALogP 3.89, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: KMYHPILDAZPTQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in baculovirus infected SF-21 cells assessed as formation of PGH2 from PGG2 using arachidonic acid as substrate preincubated for 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.34, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COCC(=O)N[C@H]1Cc2cc3c(c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O)OCOC3
InChIKey: FJGOVJXGOUSTAU-DHUJRADRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in BHK cells assessed as stimulation of agonist-induced cAMP accumulation
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 671.84, ALogP 3.31, HBA 9, HBD 2, PSA 118.83, QED 0.33
Compound (SMILES): COCC(=O)N[C@H]1Cc2ccc(OC)c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O
InChIKey: QXSMBSQHYONEJF-UMSFTDKQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in BHK cells assessed as stimulation of agonist-induced cAMP accumulation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 643.83, ALogP 3.45, HBA 8, HBD 2, PSA 109.6, QED 0.33
Compound (SMILES): CCCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: OPPTYLPEYBJXSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 227.27, ALogP 2.1, HBA 4, HBD 1, PSA 59.39, QED 0.74
Compound (SMILES): COCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: LFEYLOGKMJBODS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 229.24, ALogP 1.29, HBA 5, HBD 1, PSA 68.62, QED 0.73
Compound (SMILES): OCCCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: QMPOOSSNXCXZPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 243.27, ALogP 1.07, HBA 5, HBD 2, PSA 79.62, QED 0.72
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(C2CC2)nn1
InChIKey: RDYFJWQIHCYPRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 225.25, ALogP 2.02, HBA 4, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(C2CCCC2)nn1
InChIKey: IBGBSXSIBQRSNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 253.31, ALogP 2.8, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(CC2CCCCC2)nn1
InChIKey: LBNUFTOENPMFSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 281.36, ALogP 3.27, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): c1ccc(Cc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: VSVKFEMFAYXZKR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.31, ALogP 2.73, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): c1ccc(CCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: VFGWASLDLFTQPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 289.34, ALogP 2.93, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): c1ccc(CCCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: DCBGVRDAEOIKPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 303.37, ALogP 3.32, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): c1cc2[nH]ncc2cc1-c1c[nH]nn1
InChIKey: MCXNJEWRZUGGHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4 after 1 hr using biotinylated L15 peptide as substrate
Measurement: Ki = 69911 nM (pChEMBL 4.159999847412109)
Descriptors: MW 185.19, ALogP 1.35, HBA 3, HBD 2, PSA 70.25, QED 0.6
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: GVMDVMPNOAVKJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 275.31, ALogP 2.87, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIKey: VBNPWXWJZJNXEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 290.33, ALogP 2.45, HBA 5, HBD 2, PSA 85.41, QED 0.61
Compound (SMILES): Clc1ccccc1Cn1cc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: ONQWJQFYUGAKLG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: WVZWFOGYDXWKPT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: QLPKEICBTKFRKM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Fc1ccccc1Cn1cc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: NRDHAKDUAFEDCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 after 1 hr using biotinylated AL1peptide as substrate
Measurement: Ki = 10153 nM (pChEMBL 4.989999771118164)
Descriptors: MW 293.31, ALogP 3.01, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1Cl
InChIKey: WEGHHPFXCHFJFR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.2, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Clc1cc(Cl)cc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: YPLADSZZPCZLET-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 344.21, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): c1ccc(Cc2cc(-c3ccc4[nH]ncc4c3)on2)cc1
InChIKey: WKWGFJFNCXAUEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 275.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Nc1n[nH]c2ccc(-c3cc(Cc4ccccc4)no3)cc12
InChIKey: XFHCSNRQFQRLHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4 after 1 hr using biotinylated L15 peptide as substrate
Measurement: Ki = 3588 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.33, ALogP 3.39, HBA 4, HBD 2, PSA 80.73, QED 0.61
Compound (SMILES): CCCc1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: OHLKBSAOSZPTFS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.27, ALogP 3.17, HBA 3, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): CNC(=O)c1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: PYWUGDQVHDHKLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 after 1 hr using biotinylated AL1peptide as substrate
Measurement: Ki = 3685 nM (pChEMBL 5.429999828338623)
Descriptors: MW 242.24, ALogP 1.58, HBA 4, HBD 2, PSA 83.81, QED 0.71
Compound (SMILES): c1cc2[nH]ncc2cc1-c1cc(CN2CCCCC2)no1
InChIKey: ZTUKHYNMEWPBNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR after 1 hr
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 282.35, ALogP 3.2, HBA 4, HBD 1, PSA 57.95, QED 0.8
Compound (SMILES): Cc1c(Cl)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: HYZGNFIJTUJTBY-PRWKNARSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1O
InChIKey: KEOBSGVCNPPEQR-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.39, ALogP 4.78, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): c1cnc2nc(-c3ccc4[nH]ncc4c3)cn2c1
InChIKey: CPGKMMMSMJKHDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of Pak4
Measurement: Ki > 3750 nM (pChEMBL 5.426000118255615)
Descriptors: MW 235.25, ALogP 2.27, HBA 4, HBD 1, PSA 58.87, QED 0.55