lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(C(F)(F)F)cc4)cc2)C3)cc1
InChIKey: SOEFBMXQSVKOQQ-BKFWDETESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.53, ALogP 6.8, HBA 4, HBD 2, PSA 61.8, QED 0.38
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-n5cccc5)cc4)cc2)C3)cc1
InChIKey: GRRUVQYUCVJROF-SMOJVJMMSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.61, ALogP 6.58, HBA 5, HBD 2, PSA 66.73, QED 0.29
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)C[C@@H](O)c1ccco1
InChIKey: MLTPOKBLQPEELP-HXUWFJFHSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 1 (strain KOS) (HHV-1) (Human herpes simplex virus1)
UniProt: P04292
Assay: Inhibition of HSV1 DNA polymerase by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 469.93, ALogP 3.47, HBA 7, HBD 2, PSA 100.85, QED 0.41
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1CN
InChIKey: CWGFQZMJLFGWDN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.58, ALogP 5.83, HBA 4, HBD 2, PSA 60.17, QED 0.51
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1C(=O)O
InChIKey: VXYOHQKMVSYNID-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 430.55, ALogP 6.07, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1C(N)=O
InChIKey: AYDHVJYCWGENRJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 5.47, HBA 4, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1C(=O)OC
InChIKey: GAXYXQSOUSMSGI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 6.16, HBA 5, HBD 1, PSA 60.45, QED 0.44
Compound (SMILES): N#Cc1cc(F)ccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: QSMGSHRTJIIOPE-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1c(F)cc(F)cc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: OOUJXBPKJBAPMD-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 389.38, ALogP 1.32, HBA 5, HBD 1, PSA 83.16, QED 0.84
Compound (SMILES): N#Cc1cc(F)cc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: YFKTXNNRNCXKQC-VNDHCKRVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c2ccccc12
InChIKey: FKGDSXFKNXUMHQ-NWCKEZIKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.46, ALogP 2.2, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: MQAXROIBCXVIDL-AMVUTOCUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 514.62, ALogP 3.82, HBA 5, HBD 2, PSA 101.57, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIKey: VOYLVYZXDUOZSD-BBMPLOMVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 500.6, ALogP 3.73, HBA 4, HBD 3, PSA 112.57, QED 0.33
Compound (SMILES): COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: KEYVXBPTASBLDW-NSOVKSMOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 528.65, ALogP 4.21, HBA 5, HBD 2, PSA 101.57, QED 0.26
Compound (SMILES): O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): CCN1CCc2c(n(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: LDFDDPSORNXELF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.48, ALogP 3.3, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CCN1C(N2CCCCC2)=Nc2ccccc2C1CC(=O)NCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: PEIFDCMYVCGNKX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 alpha1G expressed in HEK293 cells by whole cell patch-clamp method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 563.7, ALogP 5.18, HBA 6, HBD 2, PSA 94.11, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CNC(=O)CC3c4ccccc4N=C(N(C)C)N3c3ccccc3)cc2)cc1
InChIKey: BUARRUHMMCHOQJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 alpha1G expressed in HEK293 cells by whole cell patch-clamp method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 567.72, ALogP 5.61, HBA 6, HBD 2, PSA 94.11, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1
InChIKey: VEEAJIJNOVSTTJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 alpha1G expressed in HEK293 cells by whole cell patch-clamp method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 555.72, ALogP 6.23, HBA 6, HBD 3, PSA 95.06, QED 0.24
Compound (SMILES): CN(CCCN(C)CC1CCC(C(=O)O)CC1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: LJDVNJXFHPZSQC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.61, ALogP 4.56, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1F)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: KWPPULAADZMARI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.55, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1[N+](=O)[O-])CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: XFGLLSDJDCPUKI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.56, ALogP 4.48, HBA 7, HBD 2, PSA 125.25, QED 0.26
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)c(F)c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: CTUGJPFPEFLOSX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.55, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): O=C(Nc1nccs1)/C(=C/c1cccs1)c1ccccc1
InChIKey: BPJACHGKVVOUIW-SDNWHVSQSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 312.42, ALogP 4.38, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2cccs2)C(=O)Nc2nccs2)cc1
InChIKey: ZCRHVAOVNFNLDX-RVDMUPIBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 390.51, ALogP 3.79, HBA 6, HBD 1, PSA 76.13, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\C2CCOCC2)C(=O)Nc2nccs2)cc1
InChIKey: HPFMVRXIWVGCSW-FOWTUZBSSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.5, ALogP 3, HBA 6, HBD 1, PSA 85.36, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2nccs2)cc1
InChIKey: HMJAUNHXYJKDGD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.52, ALogP 3.09, HBA 6, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CC2CCOCC2)C(=O)Nc2nccs2)cc1
InChIKey: HMJAUNHXYJKDGD-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 394.52, ALogP 3.09, HBA 6, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): c1ccc2[nH]c(Oc3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: FPKGILRFIBMTJZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.4, ALogP 3.07, HBA 5, HBD 1, PSA 59.61, QED 0.75
Compound (SMILES): OC1CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1
InChIKey: QWCBCDWVFAMHOI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.41, ALogP 3.46, HBA 6, HBD 1, PSA 67.96, QED 0.73
Compound (SMILES): OC1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: QEEKSUQXDWTJIW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 370.47, ALogP 3.92, HBA 6, HBD 1, PSA 54.82, QED 0.71
Compound (SMILES): OCC1CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1
InChIKey: MVWHGHDOPRCATH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.43, ALogP 3.7, HBA 6, HBD 1, PSA 67.96, QED 0.69
Compound (SMILES): OCC1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: NTOXQUBAGYBHEG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 384.5, ALogP 4.17, HBA 6, HBD 1, PSA 54.82, QED 0.66
Compound (SMILES): C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: MUVGVMUWMAGNSY-VKCGGMIFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 2.48, HBA 5, HBD 1, PSA 67.87, QED 0.38
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5nccs5)cc4)cc2)C3)cc1
InChIKey: KUAJKCHGBMBYOH-OOSCYNTBSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.65, ALogP 6.91, HBA 6, HBD 2, PSA 74.69, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5ccccc5)cc4)cc2)C3)cc1
InChIKey: KGYJSEPGYDIMDF-RLPLKTQASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.63, ALogP 7.45, HBA 4, HBD 2, PSA 61.8, QED 0.26
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4nc5ccccc5s4)cc2)C3)cc1
InChIKey: OPKSCFOGUKTIRK-NUNAXRQHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.61, ALogP 6.39, HBA 6, HBD 2, PSA 74.69, QED 0.32
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1C(C)=O
InChIKey: SMZHFIFHPVFBPX-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.58, ALogP 6.57, HBA 4, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1C(F)(F)F
InChIKey: AESSRSHXFGCUGF-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.54, ALogP 7.39, HBA 3, HBD 1, PSA 34.15, QED 0.42
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1C#N
InChIKey: FFSLJNPGKCOLQL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 411.55, ALogP 6.24, HBA 4, HBD 1, PSA 57.94, QED 0.52
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1CO
InChIKey: GNIBGPISNCZPAE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.57, ALogP 5.86, HBA 4, HBD 2, PSA 54.38, QED 0.51
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1
InChIKey: YDYSCRZHYWLSPQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 378.43, ALogP 1.94, HBA 6, HBD 2, PSA 127.8, QED 0.38
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIKey: NXGCDTBNUXWSGM-XOBFJNJYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 330.37, ALogP -0.04, HBA 6, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]21
InChIKey: CCAHGNFSCCVYCY-QHUBEEEXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.36, ALogP 0.98, HBA 6, HBD 1, PSA 85.15, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccs3)C[C@@H]21
InChIKey: JGKLCLPAWVWMML-ZXPJVPCYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.41, ALogP 0.63, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]21
InChIKey: KFFWURJBCLXNDL-AUQLDDPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 380.43, ALogP 1.12, HBA 6, HBD 1, PSA 85.15, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIKey: RBXJYCNCFOQUKN-GEVKEYJPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 514.62, ALogP 4.12, HBA 4, HBD 3, PSA 112.57, QED 0.3
Compound (SMILES): COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC1c2ccccc2-c2ccccc21
InChIKey: ZWXMFRUOSPOFGY-CPRJBALCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.63, ALogP 4.19, HBA 5, HBD 2, PSA 101.57, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIKey: BSPGDQQJNKKETA-GEVKEYJPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.61, ALogP 4.1, HBA 4, HBD 3, PSA 112.57, QED 0.33
Compound (SMILES): CCOC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: QUBDSCYCHYYQJC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 297.4, ALogP 2.88, HBA 5, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCNC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: XYCXRCZOADBEQC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.42, ALogP 2.46, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(CNC(C)=O)c1
InChIKey: BSSKBTXEJGYBKF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 38240 nM (pChEMBL 4.420000076293945)
Descriptors: MW 327.5, ALogP 3.28, HBA 5, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CNC(C)=O)cc1
InChIKey: FMQROAYESWRZHI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.5, ALogP 3.28, HBA 5, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CN(C)C(C)=O)cc1
InChIKey: SFAAXJJCODFPCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.52, ALogP 3.62, HBA 5, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: IOOHWYYUGBNCJS-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.43, ALogP 1.24, HBA 10, HBD 3, PSA 143.77, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ONQPQIDMCZKLIM-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 441.43, ALogP 2.35, HBA 8, HBD 3, PSA 100.63, QED 0.41
Compound (SMILES): Cc1cccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: IYLHQKHKIKDHEG-YKTARERQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 387.46, ALogP 1.64, HBA 8, HBD 3, PSA 100.63, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RFAUOSSDKGASND-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 391.42, ALogP 1.47, HBA 8, HBD 3, PSA 100.63, QED 0.45
Compound (SMILES): O=C(/N=c1\sccn1Cc1ccc(Cl)nc1)C(F)(F)F
InChIKey: VBEAIKGZKGLSLL-YVLHZVERSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Gallus gallus
UniProt: P09482
Assay: Displacement of [3H]nicotine from chick alpha4beta2 nAChR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.71, ALogP 2.64, HBA 4, HBD 0, PSA 47.25, QED 0.8
Compound (SMILES): N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIKey: HOKKPVIRMVDYPB-UVTDQMKNSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 252.73, ALogP 2.12, HBA 4, HBD 0, PSA 52.28, QED 0.6
Compound (SMILES): CN(C)Cc1cc(Br)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: UNSWDCIYZPOJLJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.2, ALogP 5.32, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: YZFBWQVFTDRJGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.3, ALogP 4.44, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: YZSUSCODCJEDGG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 257.33, ALogP 3.55, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCOc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: DUKLUAWTTPYZNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 271.36, ALogP 3.94, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Br)cc1
InChIKey: OLYZEORLRJZNQC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.2, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1
InChIKey: BWVMAAWEEKUCNA-YQJFHSMKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N
Measurement: IC50 = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 426.47, ALogP 3.51, HBA 6, HBD 2, PSA 93.21, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIKey: HHZNDOJXEPMOON-YQJFHSMKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 453.48, ALogP 3.28, HBA 8, HBD 2, PSA 136.35, QED 0.3
Compound (SMILES): CCn1cc([C@H]2CC[C@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: MOSKUJJUMANAJX-YHBQERECSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 451.62, ALogP 5.86, HBA 4, HBD 1, PSA 50.99, QED 0.42
Compound (SMILES): CCCn1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: MCPMBLGHBQTMIY-PSWAGMNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 465.65, ALogP 6.25, HBA 4, HBD 1, PSA 50.99, QED 0.38
Compound (SMILES): CCCn1cc([C@H]2CC[C@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: MCPMBLGHBQTMIY-RQNOJGIXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465.65, ALogP 6.25, HBA 4, HBD 1, PSA 50.99, QED 0.38
Compound (SMILES): CC(C)n1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIKey: RCJOXOPCIUQSKW-PSWAGMNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 465.65, ALogP 6.42, HBA 4, HBD 1, PSA 50.99, QED 0.38
Compound (SMILES): C[C@H](Nc1nccc(-c2ncn(Cc3cccc(C(N)=O)c3)c2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: YIUIGDBPPMTYQK-IBGZPJMESA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.72, QED 0.3
Compound (SMILES): NC(=O)c1cccc(Cn2cnc(-c3ccnc(NC4CC4)n3)c2-c2ccc(F)cc2)c1
InChIKey: LJAFWPZOQBHMDS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 3.87, HBA 6, HBD 2, PSA 98.72, QED 0.47
Compound (SMILES): COc1nccc(-c2ncn(Cc3cccc(C(N)=O)c3)c2-c2ccc(F)cc2)n1
InChIKey: GCKIWFODOQQTPN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.42, ALogP 3.3, HBA 6, HBD 1, PSA 95.92, QED 0.53
Compound (SMILES): C[C@H](Nc1nccc(-c2ncn(Cc3ccc(C(N)=O)cc3)c2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: ZFSPJTXISGTVLZ-IBGZPJMESA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.72, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIKey: RNXOLWASFROMKB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 461.95, ALogP 5.22, HBA 5, HBD 2, PSA 76.38, QED 0.38
Compound (SMILES): CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1.Cl
InChIKey: ZTRKNPKWZIDOQI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 474.99, ALogP 5.44, HBA 5, HBD 2, PSA 68.18, QED 0.34
Compound (SMILES): CCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1.Cl
InChIKey: KTKWWIWXOFVLML-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 489.02, ALogP 5.83, HBA 5, HBD 2, PSA 68.18, QED 0.29
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIKey: IFXCECACKOFMCQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.02, ALogP 5.79, HBA 5, HBD 1, PSA 59.39, QED 0.32
Compound (SMILES): N#Cc1ncc2cc(COc3ccc(C(=O)O)cc3)n(CCC3CCCCC3)c2n1
InChIKey: HXZUIAMQFNWBQA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.47, ALogP 4.55, HBA 6, HBD 1, PSA 101.03, QED 0.62
Compound (SMILES): N#Cc1ncc2cc(COc3cccc(CCC(=O)O)c3)n(CCC3CCCCC3)c2n1
InChIKey: UHQGMIAMZZAVQJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.52, ALogP 4.87, HBA 6, HBD 1, PSA 101.03, QED 0.52
Compound (SMILES): N#Cc1ncc2cc(COc3cccc(C(N)=O)c3)n(CCC3CCCCC3)c2n1
InChIKey: ZTDDKDQCLBTSDB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.49, ALogP 3.95, HBA 6, HBD 1, PSA 106.82, QED 0.64
Compound (SMILES): N#Cc1ncc2cc(COc3ccc(C(N)=O)cc3)n(CCC3CCCCC3)c2n1
InChIKey: NBJUMGLMSOHJOR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.49, ALogP 3.95, HBA 6, HBD 1, PSA 106.82, QED 0.64
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: AXLDTHFWOBTJAN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.44, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: RNNPMJNEXTUZEL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.41, ALogP 4.28, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): CN(C)CCCOc1ccc(CN(C)CCCNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: BVHMEFMIZAWJTC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.43, ALogP 4.58, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCc1ccccc1)C(=O)O)C(=O)O
InChIKey: HMSFZCZUJKRFNW-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR7
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 308.33, ALogP 0.59, HBA 4, HBD 4, PSA 129.72, QED 0.53
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: SMSXKPZTNBOCFF-MJGOQNOKSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of glutamate-induced depolarization in human EAAT2 expressed in HEK293 cells by FMP assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 398.46, ALogP 2.22, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(Cc3ccccc3)Cc3ccccc3)c2)[nH]1
InChIKey: ZNEWZPXFQLRDNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 494.64, ALogP 7.27, HBA 4, HBD 2, PSA 53.6, QED 0.21
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccc(C(C)(C)C)cc3)c2)[nH]1
InChIKey: VHRJFSSFOYNUHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 446.6, ALogP 6.91, HBA 4, HBD 2, PSA 53.6, QED 0.32
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccc(F)cc3)c2)[nH]1
InChIKey: MIRRNXYKDJNFQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.48, ALogP 5.75, HBA 4, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCc3cc(C)ccc3C)c2)[nH]1
InChIKey: MIYJKVFFUICQPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.57, ALogP 6.27, HBA 4, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: FVGKVEPCTCPZRZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 375.54, ALogP 4.89, HBA 5, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2ccccc2)n1O
InChIKey: PBXAZWLCMYEYEJ-BUHFOSPRSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 356.38, ALogP 0.32, HBA 7, HBD 2, PSA 126.03, QED 0.74
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1
InChIKey: HSROTFIOLUBXTL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 368.44, ALogP 1.66, HBA 7, HBD 1, PSA 102.43, QED 0.75
Compound (SMILES): CCOC(=O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2ccccc2)n1O
InChIKey: PCWNRXQAFWVYIE-FOCLMDBBSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.44, ALogP 0.79, HBA 8, HBD 1, PSA 115.03, QED 0.58
Compound (SMILES): O=C(O)Cc1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1
InChIKey: JIKIRBNTRURZIH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 340.38, ALogP 1.18, HBA 6, HBD 2, PSA 113.43, QED 0.82
Compound (SMILES): CC(C(=O)O)c1cs/c(=N/C(=O)CS(=O)(=O)c2ccccc2)n1O
InChIKey: HYOCAVUKZVJHHL-CCEZHUSRSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.41, ALogP 0.88, HBA 7, HBD 2, PSA 126.03, QED 0.75
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc3c(O)ccc(O)c3c(=O)c2c1O
InChIKey: TWEXJIOSYZXWGT-NTUHNPAUSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 396.44, ALogP 5, HBA 6, HBD 4, PSA 111.13, QED 0.27
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2ccccc2Cl)n1O
InChIKey: ZOHIUWKGOJYBSV-FYWRMAATSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 390.83, ALogP 0.97, HBA 7, HBD 2, PSA 126.03, QED 0.73
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2cccc(Cl)c2)n1O
InChIKey: CRPBODLTUIQBHS-FYWRMAATSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 390.83, ALogP 0.97, HBA 7, HBD 2, PSA 126.03, QED 0.73
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2ccc(Cl)cc2)n1O
InChIKey: PLEWCQRFVFSLDQ-FYWRMAATSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.83, ALogP 0.97, HBA 7, HBD 2, PSA 126.03, QED 0.73
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2ccc3ccccc3c2)n1O
InChIKey: JCCVXWCZHDUKHC-ISLYRVAYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.44, ALogP 1.47, HBA 7, HBD 2, PSA 126.03, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NRFGKAQTKFOVRK-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.88, ALogP 1.99, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): CCCCNC(=O)c1cccc(NC(=O)CCCCCCNc2cc(N)ncn2)c1
InChIKey: QZGYUGUJRPAOKU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 412.54, ALogP 3.59, HBA 6, HBD 4, PSA 122.03, QED 0.37
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3cccs3)c2)[nH]1
InChIKey: JLPTWLXBWHFIGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 396.52, ALogP 5.67, HBA 5, HBD 2, PSA 53.6, QED 0.41
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCc3cccs3)c2)[nH]1
InChIKey: PNFHYGOAHZSEER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.54, ALogP 5.72, HBA 5, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3cc4ccccc4s3)c2)[nH]1
InChIKey: WCBPVKDVVMCIKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 446.58, ALogP 6.83, HBA 5, HBD 2, PSA 53.6, QED 0.28
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NCc3ccccc3)c2)[nH]1
InChIKey: ATAHCXJCJNXPJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.49, ALogP 6.49, HBA 4, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NC(C)c3ccccc3)c2)[nH]1
InChIKey: UVFAVFCHWWKWNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.52, ALogP 7.05, HBA 4, HBD 2, PSA 53.6, QED 0.31
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NC3CCCc4ccccc43)c2)[nH]1
InChIKey: ZPZCIOHWBPWKQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 480.56, ALogP 7.37, HBA 4, HBD 2, PSA 53.6, QED 0.29
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(C#N)cc1
InChIKey: RQDOQYXVLGVVBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 252.32, ALogP 3.41, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(N[C@H](C)C3CCCCC3)c2)[nH]1
InChIKey: MTTMKCUNIYFZNR-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.57, ALogP 7.26, HBA 4, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NC(C)C(C)C)c2)[nH]1
InChIKey: AYBVIYITZRMSPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 420.5, ALogP 6.34, HBA 4, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NCCCO)c2)[nH]1
InChIKey: DBHKCDGUVYYIBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.45, ALogP 4.67, HBA 5, HBD 3, PSA 73.83, QED 0.39
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(N[C@H]3CC[C@H](O)CC3)c2)[nH]1
InChIKey: MBRJDXHBZOIWQL-QAQDUYKDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.51, ALogP 5.59, HBA 5, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H]3CC[C@@H](C)CC3)c2)[nH]1
InChIKey: DDHYZAOORBKEHA-UJKQEGAGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.54, ALogP 5.99, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H]3CC[C@H](C)CC3)c2)[nH]1
InChIKey: DDHYZAOORBKEHA-PPUGGXLSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.54, ALogP 5.99, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCC(C)CC3)c2)[nH]1
InChIKey: DDHYZAOORBKEHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.54, ALogP 5.99, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CCC(C)CNc1cc(-c2[nH]c(SC)nc2-c2ccc(F)cc2)ccn1
InChIKey: UONTXHJQWUXNHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 370.5, ALogP 5.46, HBA 4, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)CCCC(C)C)c2)[nH]1
InChIKey: HOKNJZWOUSWNLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.58, ALogP 6.63, HBA 4, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCO)c2)[nH]1
InChIKey: OSQFNXDYWMUZLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.42, ALogP 3.4, HBA 5, HBD 3, PSA 73.83, QED 0.6
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCC(C)O)c2)[nH]1
InChIKey: FIKQEBVZFVOWKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.44, ALogP 3.79, HBA 5, HBD 3, PSA 73.83, QED 0.58
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCC3CCCO3)c2)[nH]1
InChIKey: FTURNLLJKXQXEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.48, ALogP 4.59, HBA 5, HBD 2, PSA 62.83, QED 0.61