lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: SNQBIXDKXMCXGQ-RPWUZVMVSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 585.73, ALogP 2.19, HBA 7, HBD 4, PSA 171.75, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BHIBHRDHPNQSNW-PKTZIBPZSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 571.7, ALogP 1.8, HBA 7, HBD 4, PSA 171.75, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: LCMZZAYNITZFAI-PKTZIBPZSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.68, ALogP 1.2, HBA 6, HBD 5, PSA 171.47, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: HDHQCDZBZNXVEN-IHLOFXLRSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 662.81, ALogP 3.16, HBA 7, HBD 5, PSA 183.78, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: KELZFVUFZSHVNN-SXOMAYOGSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 561.71, ALogP 2.7, HBA 5, HBD 4, PSA 145.45, QED 0.2
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BTZOUFLORPKMGE-FCHUYYIVSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.64, ALogP 1.72, HBA 5, HBD 4, PSA 145.45, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: VAMQUIIDPUWWSK-FTJBHMTQSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 547.68, ALogP 2.31, HBA 5, HBD 4, PSA 145.45, QED 0.22
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(C#N)ccn23)n1
InChIKey: YXHZXFRJNWHEFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 502.97, ALogP 3.74, HBA 9, HBD 1, PSA 111.68, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(Cl)ccn23)n1
InChIKey: VNZXNBJMCXDCSK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.4, ALogP 4.52, HBA 8, HBD 1, PSA 87.89, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(N4CCCC4)ccn23)n1
InChIKey: QNEXUFYNUMBJSS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.06, ALogP 4.47, HBA 9, HBD 1, PSA 91.13, QED 0.38
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(F)cn23)n1
InChIKey: RYOADGQVMBXQNN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.95, ALogP 4, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(C)cn23)n1
InChIKey: FTTYGUORGGLIEI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.98, ALogP 4.17, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1ccc2ncc(-c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)ncc3Cl)n2c1
InChIKey: USTYCAYMLDJVPF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 507.98, ALogP 3.87, HBA 9, HBD 1, PSA 97.12, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(C#N)cn23)n1
InChIKey: KDJDCZHWFOQUSR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 502.97, ALogP 3.74, HBA 9, HBD 1, PSA 111.68, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(N(C)C)cn23)n1
InChIKey: FQVBSUZPKJKZTD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.03, ALogP 3.93, HBA 9, HBD 1, PSA 91.13, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cc(F)cn23)n1
InChIKey: AOUATNRHHSRWML-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 513.94, ALogP 4.14, HBA 8, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)OP(=O)(O)O
InChIKey: CSNLLTCSCRKMKI-SEVDSDJXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to human polo-box domain of PLK1 after 1 hr by fluorescence polarization-based assay
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1114.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FUGMSFVJNSDLQF-HFUUFOHKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to human polo-box domain of PLK1 after 1 hr by fluorescence polarization-based assay
Measurement: Kd = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 3165.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)OP(=O)(O)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: ABVRDLWLESUJPR-NMOXAQNZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to human polo-box domain of PLK1 after 1 hr by fluorescence polarization-based assay
Measurement: Kd = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 4261.96
Compound (SMILES): CC(C)C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: DQTHQWDHVZBQHX-PKTZIBPZSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 513.66, ALogP 2.11, HBA 5, HBD 4, PSA 145.45, QED 0.27
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(C(=N)N)cc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: KSNMRDRVDBSGNM-FTJBHMTQSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 589.72, ALogP 1.59, HBA 6, HBD 6, PSA 195.32, QED 0.14
Compound (SMILES): N#Cc1ccc(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: UKHADIJBUYJNGB-SXOMAYOGSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 572.69, ALogP 2.18, HBA 6, HBD 4, PSA 169.24, QED 0.2
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: XPWOFOOTIJPQSH-UXHICEINSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 515.59, ALogP 0.54, HBA 6, HBD 5, PSA 182.75, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(c3ncccn3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: COCOPACOCDNRAM-IZLXSDGUSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 675.82, ALogP 0.99, HBA 9, HBD 4, PSA 194.78, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ODAGEWXXQNKGPN-ZWXJPIIXSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 731.88, ALogP 2.33, HBA 8, HBD 4, PSA 195.3, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCN(c3ncccn3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: LDPGCQYXHHEKBS-SXOMAYOGSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 661.79, ALogP 0.59, HBA 9, HBD 4, PSA 194.78, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: VMWSTSFZJLCRPU-RPBOFIJWSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 597.74, ALogP 0.28, HBA 7, HBD 5, PSA 177.79, QED 0.17
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)NCc3ccc(C(=N)N)cc3)CC2)c1
InChIKey: WUUKQSZMHJKYPC-JSOSNVBQSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 687.87, ALogP 2.42, HBA 7, HBD 4, PSA 169, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: KZFLEPFLZCVMBQ-JSOSNVBQSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 717.85, ALogP 1.94, HBA 8, HBD 4, PSA 195.3, QED 0.15
Compound (SMILES): CN(C)CCCN1CCN(C(=O)C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: RMXYCMJHNDRXSN-WDYNHAJCSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 668.86, ALogP 0.55, HBA 8, HBD 4, PSA 172.24, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCN(Cc3ccccc3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: CZAUWJFJROXMSN-JSOSNVBQSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 673.84, ALogP 1.8, HBA 7, HBD 4, PSA 169, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCOCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: RMWXGWVSUPXDID-RPWUZVMVSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 584.7, ALogP 0.31, HBA 7, HBD 4, PSA 174.99, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: QZULTDLPYZTNSX-RPWUZVMVSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 583.71, ALogP -0.11, HBA 7, HBD 5, PSA 177.79, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCN(CCO)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: YHDPMDHEWNENKE-FTJBHMTQSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 627.77, ALogP -0.41, HBA 8, HBD 5, PSA 189.23, QED 0.15
Compound (SMILES): CC(C)N1CCN(C(=O)C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: SUVKWOLSDPDTDN-SXOMAYOGSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 625.8, ALogP 1.01, HBA 7, HBD 4, PSA 169, QED 0.2
Compound (SMILES): CCC(NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: HTOGBQJUJBBWIE-BPGUCPLFSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.66, ALogP 1.16, HBA 6, HBD 7, PSA 187.04, QED 0.11
Compound (SMILES): CCC[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: PXVSKSKOTDZVPH-FCHUYYIVSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.68, ALogP 1.55, HBA 6, HBD 7, PSA 187.04, QED 0.1
Compound (SMILES): CC(C)[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: PAHLSHHSYZMZRN-YADHBBJMSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.68, ALogP 1.41, HBA 6, HBD 7, PSA 187.04, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: YGRVLWUTIQEYQB-NMNUPHIUSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 529.71, ALogP 1.8, HBA 6, HBD 7, PSA 187.04, QED 0.1
Compound (SMILES): C[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: URPPDOVITGWCNB-OXJNMPFZSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.63, ALogP 0.77, HBA 6, HBD 7, PSA 187.04, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCc1ccc(C(=N)N)cc1
InChIKey: HGSIMSMWHRVLJD-XZWHSSHBSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 678.86, ALogP 2.85, HBA 8, HBD 8, PSA 225.37, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](CO)NCc1ccc(C(=N)N)cc1
InChIKey: AKONMZDZNATZKC-UXHICEINSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 503.63, ALogP -0.26, HBA 7, HBD 8, PSA 207.27, QED 0.09
Compound (SMILES): CC(C)C[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: PPVQRZZJMMPLIX-PKTZIBPZSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 529.71, ALogP 1.8, HBA 6, HBD 7, PSA 187.04, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NCc1ccc(C(=N)N)cc1
InChIKey: FLWUPTRCXWFCHH-FTJBHMTQSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 563.73, ALogP 1.99, HBA 6, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](CC(=O)O)NCc1ccc(C(=N)N)cc1
InChIKey: JCMLGDHLWHMJCR-UXHICEINSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 531.64, ALogP 0.22, HBA 7, HBD 8, PSA 224.34, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: NUFYRQVPEAXSPJ-FCHUYYIVSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 572.74, ALogP 0.01, HBA 7, HBD 10, PSA 248.94, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)C[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: ZZJGITAKIQCFNN-PKTZIBPZSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 587.75, ALogP 1.48, HBA 8, HBD 7, PSA 213.34, QED 0.07
Compound (SMILES): CC(C)Cc1nc2ccc(OCC(N)=O)cc2c(-c2ccccc2)c1CN
InChIKey: FYGLQYNWOKXQFN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.46, ALogP 3.42, HBA 4, HBD 2, PSA 91.23, QED 0.67
Compound (SMILES): CC(C)Cc1nc2ccc(OCC(N)=O)cc2c(-c2cccc(F)c2)c1CN
InChIKey: JQOASVGBJHCDMC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.45, ALogP 3.56, HBA 4, HBD 2, PSA 91.23, QED 0.65
Compound (SMILES): Cc1cccc(-c2c(CN)c(CC(C)C)nc3ccc(OCC(N)=O)cc23)c1
InChIKey: BYBQMJXVOCMKNT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 377.49, ALogP 3.73, HBA 4, HBD 2, PSA 91.23, QED 0.66
Compound (SMILES): C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIKey: ZUPHXNBLQCSEIA-CPCISQLKSA-N
Target: Integrin subunit alpha 2b/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q8R2H2
Assay: Binding affinity to GP2b/3a in rat blood assessed as conformational change by measuring soluble GP2b/3a levels after 12 hrs by UV-spectrophotometric analysis
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 230.27, ALogP 1.83, HBA 2, HBD 3, PSA 65.12, QED 0.7
Compound (SMILES): COc1cc(OC)c([C@H]2COc3cc(O)ccc3C2=O)cc1CC=C(C)C
InChIKey: NJYHQLKQBUJZIS-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.43, ALogP 4.28, HBA 5, HBD 1, PSA 64.99, QED 0.8
Compound (SMILES): O=Cc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)ccc1O
InChIKey: RSYFAEGTDAJQDM-HNNXBMFYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 2.62, HBA 5, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): COc1cc(O)c(C2COc3cc(O)ccc3C2=O)cc1CC=C(C)C
InChIKey: QRGFRUURCOOJEV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 354.4, ALogP 3.97, HBA 5, HBD 2, PSA 75.99, QED 0.81
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)cc2c1OC(C)(C)C(O)C2
InChIKey: AEHJHBXVNUEEJH-BBQAJUCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.49, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.72
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)ccc1O
InChIKey: VSYNGSXKXHXJHX-AWEZNQCLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): CC1(C)Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2CC1O
InChIKey: KFJHLYOLDWDIBO-KKFHFHRHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 3.17, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): COc1cc(O)c([C@]2(O)COc3cc(O)ccc3C2=O)cc1CC=C(C)C
InChIKey: YKWUEYRKTBAEFM-OAQYLSRUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 370.4, ALogP 3.08, HBA 6, HBD 3, PSA 96.22, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: NKXTXFLPVZGEII-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin assessed as spectrozyme TH hydrolysis after 10 mins by spectrophotometric analysis
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 578.55, ALogP 4.62, HBA 12, HBD 1, PSA 170.17, QED 0.19
Compound (SMILES): COC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OC)cc12.[Na+]
InChIKey: MTDAROGUSJQWJD-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of full-length human factor-11a-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 550.49, ALogP 3.84, HBA 12, HBD 1, PSA 170.17, QED 0.24
Compound (SMILES): COc1cc2oc(C)c(C(=O)OC(C)(C)C)c2cc1OCc1oc2cc(OC)c(OS(=O)(=O)[O-])cc2c1C(=O)OC(C)(C)C.[Na+]
InChIKey: QDGPIWXRISKZKR-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin assessed as spectrozyme TH hydrolysis after 10 mins by spectrophotometric analysis
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 634.66, ALogP 6.18, HBA 12, HBD 1, PSA 170.17, QED 0.16
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC(C)C)c(OCc3oc4cc(OC(C)C)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: NWFGLFKDNOODFR-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin assessed as spectrozyme TH hydrolysis after 10 mins by spectrophotometric analysis
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 634.66, ALogP 6.18, HBA 12, HBD 1, PSA 170.17, QED 0.13
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)c(OC)cc12.[Na+]
InChIKey: GZWLQMIXKXZRNA-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin assessed as spectrozyme TH hydrolysis after 10 mins by spectrophotometric analysis
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 578.55, ALogP 4.62, HBA 12, HBD 1, PSA 170.17, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OCC(O)COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: UGFIKIGTGQQKQW-MFCGNMLWSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of Fragile histidine triad protein hydrolytic activity
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 782.65, ALogP -1.43, HBA 23, HBD 9, PSA 329.91, QED 0.05
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OCC(COP(=O)(O)S)(COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: YGEUMMZTPBVMQP-CFWAMSQASA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of Fragile histidine triad protein hydrolytic activity
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1268.03
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OCC(COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)(COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: MNPGASMAWIUAOU-CUCUUNOZSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of Fragile histidine triad protein hydrolytic activity
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1517.26
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OCC(COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: NVCKLNCNJDLPLR-SVEDUDAOSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of Fragile histidine triad protein hydrolytic activity
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1127.92
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OCC(COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OP(=O)(O)S)[C@@H](O)[C@H]1O
InChIKey: ZEUCQIKJOSFPPZ-WXDQSIDJSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of Fragile histidine triad protein hydrolytic activity
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 878.7, ALogP -0.37, HBA 24, HBD 10, PSA 356.21, QED 0.05
Compound (SMILES): CCCCCCCC(=O)N[C@H]1CCSC1=O
InChIKey: HUVNJHDSZQVSJY-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri ESI 114 (delta-LuxI) LuxR assessed as inhibition of OdDHL-induced quorum sensing activation after 8 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 243.37, ALogP 2.5, HBA 3, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCSC1=O
InChIKey: RPWDLHYCWNMCOW-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Agonist activity at Vibrio fischeri ESI 114 (delta-LuxI) LuxR after 8 hrs by beta-galactosidase reporter gene assay relative to OdDHL
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.31, ALogP 1.29, HBA 5, HBD 1, PSA 89.31, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N[C@H]1CCSC1=O
InChIKey: HNQJBAIRULVARP-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri ESI 114 (delta-LuxI) LuxR assessed as inhibition of OdDHL-induced quorum sensing activation after 8 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 314.2, ALogP 2.14, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCSC1=O
InChIKey: ZJCYNOIVVJFROX-INIZCTEOSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri ESI 114 (delta-LuxI) LuxR assessed as inhibition of OdDHL-induced quorum sensing activation after 8 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.41, ALogP 3.04, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)NC1CCCC1
InChIKey: LEYSBJAPOFFZSZ-UHFFFAOYSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli JLD271 harboring QscR expression plasmid pJN105Q and pPA1897-lacZ transcriptional fusion reporter pSC11-Q measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 359.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.44, ALogP 4.15, HBA 2, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): O=C1C=C2OCC(O)(Cc3ccccc3)c3cccc(c32)C1=O
InChIKey: GWIAICGWVZLAEW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 306.32, ALogP 2.25, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC1COC2=CC(=O)C(=O)c3cccc1c32
InChIKey: DBCUFRYAUMHTRE-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 214.22, ALogP 1.93, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C=CCC1=COC2=C(Cl)C(=O)C(=O)c3cccc1c32
InChIKey: WTCAISUIYLUFAH-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 272.69, ALogP 3.31, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIKey: LNOVHERIIMJMDG-XZXLULOTSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Lipoxygenase-15 Assay: Briefly, reactions were carried out in Corning 96 half-well black, flat bottom assay plates and contained final concentrations of 50 μM arachidonic acid (Cayman Chemical) as a substrate, 1:10 (v:v) cholate mix (2% (w:v) sodium cholate (Sigma-Aldrich) and 2% (v:v) DMSO with or without test compounds), 40 μM dihydrorhodamine 123 (Sigma-Aldrich) and 1:200 lipoxygenase-15 enzyme (soybean enzyme from Lipoxygenase Inhibitor Screening Assay Kit Item No. 760700 (Cayman Chemical)) in 100 mM Tris-HCl, pH 7.5. Cholate mix contained 2% (w:v) sodium cholate dissolved in 2% (v:v) DMSO. Cholate mix is used for the positive control wells (100% enzymatic activity). Due to the fact, that test compound stocks were dissolved in 100% DMSO, cholate mix was adjusted (sodium cholate was dissolved in water) and test compound DMSO stocks were further diluted with this solution in order to keep the final DMSO concentration in reaction below 0.2% and equal in all wells. Assay buffers and DMSO were deoxygenated to keep test compounds in the reduced state**. Stock solutions of test compounds were prepared in DMSO and then diluted to final assay concentrations in cholate mix such that final cholate and DMSO concentrations were maintained at 0.2%. Reactions were initiated by the addition of 50 μL of enzyme mix (80 μM dihydrorhodamine 123 and 1:100 lipoxygenase-15 enzyme in 100 mM Tris-HCl, pH 7.5) to wells containing 50 μL substrate and cholate mix in 100 mM Tris-HCl, pH 7.5 and linear rates were assessed by measuring fluorescence, using excitation/emission of 485/535 nm on a Hidex Sense microplate reader every 10 seconds for 5 minutes at room temperature.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 440.67, ALogP 7.52, HBA 3, HBD 1, PSA 54.37, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCn2cnc3c(cnc4ccccc43)c2=O)CC1.Cl
InChIKey: WKVZNMFRIXYMTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.5, ALogP 2.78, HBA 7, HBD 0, PSA 63.49, QED 0.47
Compound (SMILES): Cl.O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: INSOPNWKCAAKIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 433.94, ALogP 3.81, HBA 6, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(CCCCn3cnc4c(cnc5ccccc54)c3=O)CC2)cc1.Cl
InChIKey: GRVNSVJFWZNMDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP 3.56, HBA 7, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YRSNYVOLJDMYBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 431.52, ALogP 3.69, HBA 6, HBD 0, PSA 54.26, QED 0.34
Compound (SMILES): Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WMZAUZMTVDGLKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.52, ALogP 4.57, HBA 6, HBD 0, PSA 54.26, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cnc3c(cnc4cc(C)ccc43)c2=O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FCILLFICCQENFR-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.58, ALogP 3.86, HBA 7, HBD 0, PSA 63.49, QED 0.31
Compound (SMILES): N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIKey: NASCAWUSOSJBJH-GOSISDBHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using rhodamine as substrate after 1 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.85, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1
InChIKey: JFWNERIMAUEHNN-MRXNPFEDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using rhodamine as substrate after 1 hrs by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.23, ALogP 3.41, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)CCl)ccc3[nH]2)cc1
InChIKey: NAMMFALAYMFCHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hrs by luminescence assay
Measurement: IC50 = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 299.76, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(CC)cc21
InChIKey: BZFUHGHGMPRYNR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.93, ALogP 7.37, HBA 1, HBD 0, PSA 4.93, QED 0.38
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)CO)cc21
InChIKey: XHJTXNMFHJEGJU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 371.95, ALogP 6.9, HBA 2, HBD 1, PSA 25.16, QED 0.41
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)NS(C)(=O)=O)cc21
InChIKey: DXSABMOADCQBAV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 463.04, ALogP 5.99, HBA 4, HBD 1, PSA 68.17, QED 0.38
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(O)cc21
InChIKey: YKLDNHOPFKEADH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 295.43, ALogP 5.86, HBA 2, HBD 1, PSA 25.16, QED 0.54
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(O)C(F)(F)F)cc21
InChIKey: RBFVOYOTNMDCIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 407.48, ALogP 6.46, HBA 3, HBD 1, PSA 34.39, QED 0.39
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCBr)cc21
InChIKey: FTQGQQTVNLOEQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.35, ALogP 6.89, HBA 2, HBD 0, PSA 14.16, QED 0.29
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC#N)cc21
InChIKey: JCSMLAPLLKTZII-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 334.46, ALogP 6.06, HBA 3, HBD 0, PSA 37.95, QED 0.45
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCC(=O)O)cc21
InChIKey: AKIKTRPNRVIETL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCS(=O)(=O)O)cc21
InChIKey: BEUBNLLZYYRDHQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 403.54, ALogP 5.42, HBA 4, HBD 1, PSA 68.53, QED 0.34
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(Oc3ccccc3C(=O)O)cc21
InChIKey: DTTUKIWTBFYLBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 415.53, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21
InChIKey: WOKBDCPDAYMRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 393.48, ALogP 5.86, HBA 5, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)CNC3=O)cc21
InChIKey: JDWJVCURCAJIMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.5, ALogP 5.43, HBA 4, HBD 2, PSA 63.49, QED 0.48