lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1
InChIKey: LLFJFMRGKQNBGZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.81, ALogP 3.06, HBA 5, HBD 2, PSA 91.14, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4c(F)cccc4F)c3)[nH]c2n(CCC)c1=O
InChIKey: QZQKNNNGAPXOFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.44, ALogP 2.9, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O2)cc1
InChIKey: PLVHSDRBIYXRLL-QGMBQPNBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 404.5, ALogP 3.77, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O2)cc1
InChIKey: PLVHSDRBIYXRLL-LSCVHKIXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.5, ALogP 3.77, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): Cn1nc(C[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): CCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: NQIOUHXNYUMMLV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 506.6, ALogP 4.59, HBA 8, HBD 2, PSA 107.73, QED 0.37
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2Cc2ccccc2)N1
InChIKey: LPQQOOVVTUMAGU-FSSWDIPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 389.5, ALogP 3.29, HBA 4, HBD 1, PSA 65.36, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)O)cc2Cl)N1
InChIKey: OOTQGBQMGZXPSV-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 377.83, ALogP 2.05, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YBARRDJYEQOOBX-MCPULCOISA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 840.03, ALogP 0.59, HBA 10, HBD 10, PSA 278.38, QED 0.06
Compound (SMILES): CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: GEBSEXCAFAETPS-BEVBOTRVSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 868.09, ALogP 1.37, HBA 10, HBD 10, PSA 278.38, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YCMKOHGHLOKOCM-CHQNGUEUSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 661.88, ALogP 5.87, HBA 6, HBD 6, PSA 182.13, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YYARDJODEXMNEY-RLKDAVGGSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 634.82, ALogP 3.21, HBA 7, HBD 7, PSA 208.15, QED 0.08
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(CCCCCCN=C(N)N)CC4)c3Cl)c2n1
InChIKey: FNVANISCBXLVHO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 692.71, ALogP 4.46, HBA 7, HBD 3, PSA 156.24, QED 0.13
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)CN5CCNCC5)CC4)c3Cl)c2n1
InChIKey: JERJSCDMQAAUEA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 677.65, ALogP 3.06, HBA 8, HBD 2, PSA 124.18, QED 0.35
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: NSSOKQCGRWKWIV-DEOSSOPVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 707.72, ALogP 4.22, HBA 8, HBD 2, PSA 138.17, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(N(Cc3ccccc3)Cc3ccccc3)cc(C(F)(F)F)cc2[nH]1
InChIKey: AUFLGFDRZBYTIH-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 621.11, ALogP 7.04, HBA 6, HBD 2, PSA 71.52, QED 0.19
Compound (SMILES): CCOP(=O)(F)CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: DXIPUHOKKWYVAJ-IPAHOBEZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of beta tryptase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 859.05, ALogP 4.38, HBA 13, HBD 4, PSA 190.24, QED 0.04
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(F)cc2C1
InChIKey: YUJVPLHCLCZNNR-BBRMVZONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 331.39, ALogP 1.27, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: RTZVMFGFRDBNOG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.83, ALogP 3.63, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2
InChIKey: QJRNDHDYUZGXKA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.28, ALogP 3.74, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XAEWTDMGFGHWFK-IMJSIDKUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing HeLa cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 204.18, ALogP -1.62, HBA 4, HBD 4, PSA 129.72, QED 0.43
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: RVWHUGYOAUGVAQ-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CCOC(=O)Cn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: LYUCMSBGXASQAS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.35, ALogP 2.76, HBA 7, HBD 1, PSA 116.36, QED 0.41
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H]4CC[C@@H](CC(=O)O)N4)cc3)no2)cc1
InChIKey: SJSQQBATFXLXQC-SFTDATJTSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from S1P2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.87, HBA 5, HBD 2, PSA 88.25, QED 0.58
Compound (SMILES): CCOc1nc(NC(=O)CN2CCC(C(=O)NC(C)C)CC2)cc(N)c1C#N
InChIKey: AEHOYSAJZSVRLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.47, ALogP 1.11, HBA 7, HBD 3, PSA 133.37, QED 0.64
Compound (SMILES): CCCCC(=O)Nc1nc(OCC)c(C#N)c(N)c1Cl
InChIKey: ZRABHHLKMNBQLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.76, ALogP 2.72, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): CCCCC(=O)N(C)c1cc(N)c(C#N)c(OCC)n1
InChIKey: OBWCGQRUYUKDJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 2.09, HBA 5, HBD 1, PSA 92.24, QED 0.86
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: UUFONDUGPMFVOP-BOFATVSRSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 856.97, ALogP 0.03, HBA 11, HBD 11, PSA 309.89, QED 0.06
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccc(OC)cc2)cc(N)c1C#N
InChIKey: ABBHPRNOFIXTQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 326.36, ALogP 2.12, HBA 6, HBD 2, PSA 110.26, QED 0.84
Compound (SMILES): C=Cc1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1
InChIKey: VEHTYICSCHKEAY-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 551.92, ALogP 7.07, HBA 4, HBD 1, PSA 48.05, QED 0.22
Compound (SMILES): Cc1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: GLMUPSMDHQHUED-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.41, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COc1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: JCVTVVMLZPHZQF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 2.99, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): FC(F)(F)c1cccnc1N1CCN(c2nc3cc(Br)ccc3[nH]2)CC1
InChIKey: JDNSEHIHGMTNPI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 426.24, ALogP 4.07, HBA 4, HBD 1, PSA 48.05, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(C)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: ZGEGHWWAMJAODB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.49, ALogP 2.93, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)C1NC(C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CN2C(=O)c3cc4ccc(N(C)C)cc4cc3C2=O)C(N)=O)Cc2ccccc21
InChIKey: XJJAERVDDMSANL-TXQDRJNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 805.89, ALogP 1.54, HBA 11, HBD 7, PSA 254.56, QED 0.08
Compound (SMILES): C[C@H](O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1
InChIKey: MVTYPGQUVNWNEB-OLZOCXBDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 569.94, ALogP 6.48, HBA 5, HBD 2, PSA 68.28, QED 0.22
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIKey: JTQSBYUBJLIDAK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 532.52, ALogP 4.35, HBA 8, HBD 2, PSA 107.73, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1
InChIKey: VUDQMHAFTAQNOM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 438.48, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: KVAMNKDTDYENRF-ILXRZTDVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 373.41, ALogP 1.41, HBA 6, HBD 2, PSA 111.89, QED 0.78
Compound (SMILES): CCOCCOCCNC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)NCCOCCOCC)C(=O)N[C@H](Cc2ccc(NC(=O)NCCOCCOCC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: RQUVCGPIIWGBQP-HQCNFOQISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1884.68
Compound (SMILES): CONC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(=O)NOC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: IWTHHASIDMGNDN-ABWRNTMPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1575.23
Compound (SMILES): CCCCCCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: FFELJISJCSTAFN-ILLQJYCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1679.43
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: PDUIWVYZQOPZET-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 342.42, ALogP 3.18, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: MJGCPQJHUDAXAP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.49, ALogP 4.28, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: VSPBUXMHBOITMH-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4CC[C@@H](CCC(=O)O)N4)cc3)no2)cc1
InChIKey: QEBXXPLHWMZIKW-FCHUYYIVSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from S1P2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 5.26, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): Fc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: ZQEBKQUIKOLFRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.41, ALogP 3.33, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(-c2cc3ccccc3s2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: AQFJEFUFERVZLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 547.53, ALogP 7.2, HBA 5, HBD 1, PSA 48.05, QED 0.24
Compound (SMILES): FC(F)(F)c1cc(N2CCCCC2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: HHTJUOATJDYQCI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 498.48, ALogP 5.31, HBA 5, HBD 1, PSA 51.29, QED 0.5
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: KQMPRSZTUSSXND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 356.38, ALogP 2.13, HBA 7, HBD 2, PSA 119.49, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: GPCDDSGATDSOEO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cc(N)c(C#N)c(OCC)n1
InChIKey: BUHUUNCDPICPOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 1.08, HBA 5, HBD 3, PSA 113.06, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIKey: KQIYEDLDIYJYPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 534.51, ALogP 6.06, HBA 5, HBD 1, PSA 51.29, QED 0.32
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCC2
InChIKey: VPJJUDAXEIWYQR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.83, ALogP 3.63, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC
InChIKey: FSPQCTGGIANIJZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 360.44, ALogP 3, HBA 5, HBD 2, PSA 90.65, QED 0.86
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CCCC2
InChIKey: MBACYXWIPQUEBZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.39, ALogP 2.71, HBA 5, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): Clc1cccc(-n2nnnc2Cc2cccnc2)c1Cl
InChIKey: IJLSAUVIDVEOME-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.16, ALogP 2.95, HBA 5, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)c1
InChIKey: XYBUBAWPEKATEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 575.44, ALogP 6.89, HBA 5, HBD 1, PSA 57.28, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2ncc(C(O)CO)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: VZBVEWNPFLFUCS-FXADVQPWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 585.94, ALogP 5.46, HBA 6, HBD 3, PSA 88.51, QED 0.21
Compound (SMILES): FC(F)(F)c1ccnc(N2CC[C@H]3CNC[C@H]32)n1
InChIKey: LGUHTSNWHUTCTC-JGVFFNPUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Induction of 5HT2C receptor mediated increase in intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.25, ALogP 1.29, HBA 4, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCCNC1=NCCCC1
InChIKey: MNSHWMCGPFNHKK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.52, ALogP 2.89, HBA 8, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1
InChIKey: JWBIVRADHWRRRA-YXKWSERDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.95, ALogP 2.89, HBA 4, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)NO)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ZYLCANLEJMKHHC-XYAYPHGZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1648.29
Compound (SMILES): CONC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: GSLYUOBUEBSTPA-BWBLBVTNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1662.32
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NCc3ccccc3)cc(C(F)(F)F)cc2[nH]1
InChIKey: JVPDXKIAAGISME-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.98, ALogP 5.45, HBA 6, HBD 3, PSA 80.31, QED 0.31
Compound (SMILES): CCCCSc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: NNPBMPLESHIGAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.35, ALogP 2.39, HBA 5, HBD 2, PSA 91.8, QED 0.63
Compound (SMILES): CCNc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: FEKVVYPLYASVRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 219.25, ALogP 0.93, HBA 5, HBD 3, PSA 103.83, QED 0.7
Compound (SMILES): CCCn1c(=O)c2c(nc(-n3cccn3)n2Cc2ccccc2)n(CCC)c1=O
InChIKey: KUROAWGKBQUBDI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 392.46, ALogP 2.41, HBA 8, HBD 0, PSA 79.64, QED 0.48
Compound (SMILES): CCCn1c(=O)c2c(nc(-n3cc(I)cn3)n2Cc2ccccc2)n(CCC)c1=O
InChIKey: IIXLKKGNJNOSOT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 518.36, ALogP 3.02, HBA 8, HBD 0, PSA 79.64, QED 0.35
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIKey: UTUCAVNEOKJWJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.41, ALogP 3.33, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCC(=O)Nc2ccccc2Cl)n1
InChIKey: NNVVKOVHRSDRSQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 519.14, ALogP 7.05, HBA 8, HBD 1, PSA 67.77, QED 0.21
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(C(F)(F)F)cc2C1
InChIKey: ZXYMQVABWZXTNI-BBRMVZONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.4, ALogP 2.15, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1ccc(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: AJBWMHGSVUAWPG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 423.52, ALogP 3.84, HBA 6, HBD 2, PSA 118.41, QED 0.56
Compound (SMILES): Fc1ccc(Cc2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1F
InChIKey: USDZYVNZOTXUIS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 541.45, ALogP 6.19, HBA 4, HBD 1, PSA 48.05, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc(-n2nnnc2Cc2cccnc2)c1Cl
InChIKey: FFRBXZXABYMLJL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.71, ALogP 3.32, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): c1ccc(-c2nnnn2Cc2cccnc2)cc1
InChIKey: XWXCZDHNCFWBBS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.27, ALogP 1.78, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): FC(F)(F)c1ccnc(N2CC[C@@H]3CNC[C@@H]32)n1
InChIKey: LGUHTSNWHUTCTC-SFYZADRCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Induction of 5HT2C receptor mediated increase in intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 258.25, ALogP 1.29, HBA 4, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): NCCCCN(CCCN)Cc1ccccc1
InChIKey: BFURQINQUKOEFD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 235.38, ALogP 1.58, HBA 3, HBD 2, PSA 55.28, QED 0.64
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccccc2)C(=O)O1)C(C)C
InChIKey: KULWAWWGKZEAHR-VCHYOVAHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.48, ALogP 3.61, HBA 5, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC[C@]1(O)C=C[C@H](O)[C@H]1C(=O)OC
InChIKey: SOLXJOFQECGRPS-FUDKSRODSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 382.59, ALogP 5.31, HBA 4, HBD 2, PSA 66.76, QED 0.22
Compound (SMILES): FC(F)(F)c1ccnc(N2C[C@@H]3CCN[C@@H]3C2)n1
InChIKey: REYMEWVLBHCGCI-JGVFFNPUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Induction of 5HT2C receptor mediated increase in intracellular calcium concentration in HEK293 cells
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.25, ALogP 1.29, HBA 4, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): Clc1ccc(Cl)c(-c2ccnc(N3C[C@@H]4CCN[C@@H]4C3)n2)c1
InChIKey: YCYWLCIZCILZPB-ZUZCIYMTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Induction of 5HT2C receptor mediated increase in intracellular calcium concentration in HEK293 cells
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.24, ALogP 3.25, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(NC(C)C)n1
InChIKey: RDXBCBNOXIJBTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 233.28, ALogP 1.31, HBA 5, HBD 3, PSA 103.83, QED 0.73
Compound (SMILES): CCCn1c(=O)c2nc(-n3cccn3)[nH]c2n(CCC)c1=O
InChIKey: ATPZFUSNEMDJAE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 302.34, ALogP 0.89, HBA 7, HBD 1, PSA 90.5, QED 0.76
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(C)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JAQTXCMQCRGJTP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 330.39, ALogP 1.42, HBA 7, HBD 1, PSA 90.5, QED 0.77
Compound (SMILES): O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1)Nc1ccc(C(F)(F)F)cc1
InChIKey: QECWOSUSNVKLGQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 525.34, ALogP 6.86, HBA 6, HBD 1, PSA 80.91, QED 0.22
Compound (SMILES): O=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1ccc(Cl)cc1
InChIKey: UQVHELVNDYDRGX-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 457.34, ALogP 5.84, HBA 6, HBD 1, PSA 80.91, QED 0.29
Compound (SMILES): COC(=O)c1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: WJIQCKAAXSQZSL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 405.38, ALogP 3.09, HBA 6, HBD 1, PSA 74.35, QED 0.68
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)c(Br)n2)c1
InChIKey: PLRZOOMWBABQJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.23, ALogP 2.5, HBA 6, HBD 2, PSA 110.26, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1
InChIKey: ZKMRRJOUWKSONY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 234.26, ALogP 1.28, HBA 5, HBD 2, PSA 101.03, QED 0.82
Compound (SMILES): CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: RCIPJKSHSPBVLT-YSGKMPHKSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 885.02, ALogP 0.81, HBA 11, HBD 11, PSA 309.89, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: BBBLQKKIZIIBIA-KVBYWJEESA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 678.96, ALogP 6.62, HBA 5, HBD 5, PSA 150.62, QED 0.06
Compound (SMILES): FC(F)(F)c1cc(/C=C/c2ccccc2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: MMFYDYCMTYSGLC-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 517.48, ALogP 6.49, HBA 4, HBD 1, PSA 48.05, QED 0.25
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ccccn4)CC3)nc2c1
InChIKey: JHGRMVKNCSKXLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 347.34, ALogP 3.3, HBA 4, HBD 1, PSA 48.05, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3cn[nH]c3)[nH]c2n(CCC)c1=O
InChIKey: FJOWCRNUYDSBQY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 302.34, ALogP 1.1, HBA 6, HBD 2, PSA 101.36, QED 0.74
Compound (SMILES): O=C(Nc1nc2cc(F)c(F)cc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIKey: DTYRVUAKZAOGMF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.24, ALogP 3, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCO)c1cccc([N+](=O)[O-])c1
InChIKey: NIEAGFFWRPLQKJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.31, ALogP 2.19, HBA 6, HBD 2, PSA 110.29, QED 0.55
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(OCCN(C)C)n1
InChIKey: IICSLWGDTCOKQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 0.43, HBA 6, HBD 2, PSA 104.27, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(OCCC(=O)O)n1
InChIKey: FIMZFHOMDORDLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 264.24, ALogP 0.35, HBA 6, HBD 3, PSA 138.33, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(OC2CCOC2)n1
InChIKey: JZUXWYNHBVWNHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 262.27, ALogP 0.66, HBA 6, HBD 2, PSA 110.26, QED 0.83
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: GSAQUTYXPUBDFU-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.45, ALogP 1.08, HBA 6, HBD 1, PSA 96.83, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncccc4I)CC3)nc2c1
InChIKey: ZVJLLKQCENKWAU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 473.24, ALogP 3.91, HBA 4, HBD 1, PSA 48.05, QED 0.57
Compound (SMILES): CC(C)n1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: HPNWGWKHYDWKGE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.34, ALogP 3.78, HBA 5, HBD 1, PSA 90.06, QED 0.58
Compound (SMILES): CCCCN(CCCC)CC(=O)Nc1cc(N)c(C#N)c(OCC)n1
InChIKey: SIRGBQYYJHVTIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 347.46, ALogP 2.77, HBA 6, HBD 2, PSA 104.27, QED 0.64
Compound (SMILES): CCCCNCC(=O)Nc1cc(N)c(C#N)c(OCC)n1
InChIKey: KEFGAFQWWUPWSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.36, ALogP 1.26, HBA 6, HBD 3, PSA 113.06, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: OUYIEMLENYKDPH-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 429.37, ALogP 4.71, HBA 4, HBD 1, PSA 48.05, QED 0.6
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DUBNBDOVKSGEIA-SDHOMARFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P23724
Assay: Inhibition of post acid activity of yeast 20S proteasome
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 577.72, ALogP 3.53, HBA 6, HBD 6, PSA 182.13, QED 0.12
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1OC
InChIKey: KSKKTEOMELLSQN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.41, ALogP 2.61, HBA 5, HBD 2, PSA 90.65, QED 0.87
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(CCN=C(N)N)CC4)c3Cl)c2n1
InChIKey: MJEAYKOHKNVCFD-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 636.61, ALogP 2.9, HBA 7, HBD 3, PSA 156.24, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC(=N\O)/C(=N\O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: QPNCOGYYNUSGOI-ULUBXBCVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 588.83, ALogP 8.8, HBA 6, HBD 2, PSA 91.48, QED 0.16
Compound (SMILES): C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: MUXHRGJGWXXYBF-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 569.89, ALogP 6.13, HBA 5, HBD 2, PSA 85.35, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: ZLVQQEYNCCJVLQ-DLUPLFPHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 556.78, ALogP 7.65, HBA 4, HBD 2, PSA 100.9, QED 0.27
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnc(-c2ccccc2OC)o1
InChIKey: RZDNUHXDWHWWIR-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 375.43, ALogP 3.62, HBA 7, HBD 1, PSA 103.55, QED 0.74
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnc(C(C)C)o1
InChIKey: XPAUHZPCDDOFJM-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 311.38, ALogP 3.07, HBA 6, HBD 1, PSA 94.32, QED 0.81
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnc(-c2cccs2)o1
InChIKey: HKXMUSYUJHMGHH-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 351.43, ALogP 3.67, HBA 7, HBD 1, PSA 94.32, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3ncccc3C(F)(F)F)cc2)cc1
InChIKey: XGSXYPCLVFLLOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 398.43, ALogP 6.32, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): COc1cccc(-c2nnnn2Cc2ccccc2Cl)c1OC
InChIKey: OAVXXEZFXHHAQZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.78, ALogP 3.06, HBA 6, HBD 0, PSA 62.06, QED 0.72
Compound (SMILES): c1ccc(Cn2nnnc2-c2ccncc2)cc1
InChIKey: HKDLJNVOGCXZAA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 237.27, ALogP 1.78, HBA 5, HBD 0, PSA 56.49, QED 0.7