lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCNCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: TUMFLMZHCVJRAN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.6, ALogP 0.57, HBA 7, HBD 5, PSA 162.57, QED 0.3
Compound (SMILES): O=C(NCCSSCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: DWRLFPOSPUWKDE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 587.55, ALogP 3.05, HBA 8, HBD 4, PSA 150.54, QED 0.23
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCSSCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: STZYRUHZZBAWLL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 546.72, ALogP 2.36, HBA 8, HBD 4, PSA 150.54, QED 0.25
Compound (SMILES): N[C@H](C(=O)O)[C@H](Cc1ccccc1)C(=O)O
InChIKey: KMVYGTIPJNGNRD-IUCAKERBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of [3H]-D-Asp uptake at human EAAT2 expressed in HEK293 cells measured after 3 mins by TopCount method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 223.23, ALogP 0.34, HBA 3, HBD 3, PSA 100.62, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
InChIKey: USJOBWDHNSUTQH-ZCYQVOJMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.95, ALogP 5.19, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1F
InChIKey: QCPSPGIFNYOACL-URXFXBBRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 439.91, ALogP 5.02, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): COc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
InChIKey: KGGCGHBFJHUWOQ-UPVQGACJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.95, ALogP 4.89, HBA 4, HBD 3, PSA 78.79, QED 0.48
Compound (SMILES): CC(C)Oc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
InChIKey: GIANIUAUTNMTHQ-AHWVRZQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480, ALogP 5.67, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)c1n[nH]c2ccccc12
InChIKey: XQJXNILPLUCHQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1cc[nH]n1
InChIKey: WMZYZYFPPQOFKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 187.2, ALogP 1.66, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1
InChIKey: CWQKPKYIMQTGJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 262.24, ALogP 1.76, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCC(F)(F)CC2)n1
InChIKey: YEOKXFGVPJIODJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.45, ALogP 3.56, HBA 5, HBD 2, PSA 90.7, QED 0.74
Compound (SMILES): CC1(C)CCC(CNc2nc(C#N)ncc2C(=O)NCCc2ccccc2)CC1
InChIKey: ZLAPVQNLMNZLGF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 391.52, ALogP 3.95, HBA 5, HBD 2, PSA 90.7, QED 0.75
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCC3(CC2)CC3)n1
InChIKey: DONJICVWTATVDX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 389.5, ALogP 3.7, HBA 5, HBD 2, PSA 90.7, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)c(-c2ccccc2)cc1OC
InChIKey: YIUAAJTVPXTPNW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.6, ALogP 5.67, HBA 7, HBD 2, PSA 109.16, QED 0.41
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3cnc(C#N)nc3NCC3CCC4(CC3)CC4)c(-c3ccccc3)c2)CC1
InChIKey: PTUYLYPDSJMPGU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.71, ALogP 6.12, HBA 7, HBD 2, PSA 103.17, QED 0.35
Compound (SMILES): CCN(CC)CCC(=O)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: JOWBTMNHXTYWFA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.5, ALogP 3.8, HBA 6, HBD 0, PSA 65.07, QED 0.55
Compound (SMILES): CCN(C)CCC(=O)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: ZQTCXVJEBYTDAF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 4509 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.47, ALogP 3.41, HBA 6, HBD 0, PSA 65.07, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(=O)CCN3CCCC3)c1)C2
InChIKey: FIIVANIWTPRMMG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 11110 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.48, ALogP 3.56, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): CCN(CC)CCC(=O)c1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: NPXDWWBCXAECOQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.5, ALogP 3.8, HBA 6, HBD 0, PSA 65.07, QED 0.55
Compound (SMILES): Oc1ccccc1-c1c[nH]cn1
InChIKey: BYAAMOMNSVKNMA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase by Eadie-Hofstee plot
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 160.18, ALogP 1.78, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): Oc1cccc(O)c1-c1c[nH]cn1
InChIKey: VMNQZTQDHXFNPD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 176.17, ALogP 1.49, HBA 3, HBD 3, PSA 69.14, QED 0.62
Compound (SMILES): Sc1cccc(-c2c[nH]cn2)c1
InChIKey: GZDISEVTMUIDGB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase by Eadie-Hofstee plot
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 176.24, ALogP 2.37, HBA 2, HBD 2, PSA 28.68, QED 0.64
Compound (SMILES): Sc1ccc(-c2c[nH]cn2)cc1
InChIKey: PYCYXXICQDEFAY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase by Eadie-Hofstee plot
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 176.24, ALogP 2.37, HBA 2, HBD 2, PSA 28.68, QED 0.64
Compound (SMILES): Fc1ccc(-c2c[nH]cn2)cc1
InChIKey: QYDAFWKRBZYBOB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 162.17, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: CQJMULDOPNMGJD-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.39, ALogP 3.38, HBA 6, HBD 1, PSA 85.6, QED 0.3
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(F)cc2c1=O
InChIKey: DLKSOJWVTUWOMM-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(F)ccc2c1=O
InChIKey: RLNMAVHJZWWTMJ-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): O=C(NCCCOCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: WVICCPHCXNAJAS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 567.47, ALogP 2.47, HBA 7, HBD 4, PSA 159.77, QED 0.29
Compound (SMILES): O=C(NCCCNCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: KSSILXXJPRUDKM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 13727 nM (pChEMBL 4.860000133514404)
Descriptors: MW 566.49, ALogP 2.04, HBA 7, HBD 5, PSA 162.57, QED 0.25
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(Cl)cc1)CC2
InChIKey: IAHJITSEABYJCG-ZCYQVOJMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.95, ALogP 5.19, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)c(F)c1
InChIKey: UVDANYQDYZAYQI-URXFXBBRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 439.91, ALogP 5.02, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1
InChIKey: HVWXMQOSMQSZLU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.34, ALogP 2.98, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)C1CCCCC1
InChIKey: WYHMIZJZCQZTDC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.36, ALogP 3.32, HBA 3, HBD 3, PSA 86.88, QED 0.8
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIKey: ZMWYSLJBNJUCRK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.32, ALogP 3.05, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: BDRDBXXWQDFXEC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.3, ALogP 3.33, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): O=C(NCC1CC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: VZNOTQXWDLWJSQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.3, ALogP 2.08, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): N#Cc1ncc(C(=O)N[C@@H](Cc2ccccc2)CN2CCCC2)c(NCC2CCC3(CC2)CC3)n1
InChIKey: ZFWPNYQSYFERIU-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.64, ALogP 4.17, HBA 6, HBD 2, PSA 93.94, QED 0.57
Compound (SMILES): N#Cc1ncc(C(=O)N[C@H](Cc2ccccc2)CN2CCCC2)c(NCC2CCC3(CC2)CC3)n1
InChIKey: ZFWPNYQSYFERIU-HSZRJFAPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 472.64, ALogP 4.17, HBA 6, HBD 2, PSA 93.94, QED 0.57
Compound (SMILES): N#Cc1ncc(C(=O)N[C@H](Cc2ccccn2)CN2CCCC2)c(NCC2CCC3(CC2)CC3)n1
InChIKey: FQIORMPHDPHLKL-JOCHJYFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.63, ALogP 3.56, HBA 7, HBD 2, PSA 106.83, QED 0.57
Compound (SMILES): C[C@@](Cc1ccccc1)(CN1CCCC1)NC(=O)c1cnc(C#N)nc1NCC1CCC2(CC1)CC2
InChIKey: HTAQILYWQZTREH-MUUNZHRXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.66, ALogP 4.56, HBA 6, HBD 2, PSA 93.94, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(=O)CCCN3CCCCC3)cc1)C2
InChIKey: AEGALWVHTUOTTL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 8973 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.54, ALogP 4.34, HBA 6, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(=O)CCCN3CCCC3)cc1)C2
InChIKey: NHCYSCZRGKNAEJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 423.51, ALogP 3.95, HBA 6, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): CCN(CC)CCCC(=O)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: IAVYLAZBAFDIRN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 37650 nM (pChEMBL 4.420000076293945)
Descriptors: MW 425.53, ALogP 4.19, HBA 6, HBD 0, PSA 65.07, QED 0.5
Compound (SMILES): CCN(C)CCCC(=O)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: NCTRQLDFFFBOHV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 26870 nM (pChEMBL 4.570000171661377)
Descriptors: MW 411.5, ALogP 3.8, HBA 6, HBD 0, PSA 65.07, QED 0.55
Compound (SMILES): Oc1ccccc1-c1cc[nH]n1
InChIKey: LKTJPAUDNOBJAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human 12/15-LOX using arachidonic acid as substrate by UV-visible spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 160.18, ALogP 1.78, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(F)cccc2c1=O
InChIKey: QJKHPAWTYHMKAA-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc2c1=O
InChIKey: FCUICOVWODYVNM-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.83, ALogP 4.03, HBA 6, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc2c1=O
InChIKey: QANIVAYNKKIVHS-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 429.83, ALogP 4.03, HBA 6, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(Cl)cccc2c1=O
InChIKey: YTYFVHPGYOULCX-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 429.83, ALogP 4.03, HBA 6, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCS)c1
InChIKey: CALOUQXNCIXXTN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 10589 nM (pChEMBL 4.96999979019165)
Descriptors: MW 274.37, ALogP 0.91, HBA 4, HBD 3, PSA 75.27, QED 0.71
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3ccccc3)C2)c1
InChIKey: DZJYISGBNCCXKA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide as substrate preincubated for 15 min
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.44, ALogP 5.75, HBA 3, HBD 1, PSA 32.59, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1
InChIKey: YDPRNGAPPNPYQQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.97, ALogP 2.22, HBA 6, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: GJHVXBPCYTULDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.35, ALogP 3, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: IZIPWCFRXVNDNX-MGCOHNPYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.35, ALogP 1.97, HBA 4, HBD 4, PSA 107.11, QED 0.67
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)CC1
InChIKey: UTSGUQQUFYMTLL-MGCOHNPYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.37, ALogP 1.94, HBA 4, HBD 4, PSA 112.9, QED 0.66
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: CXBHMSHVCKEEGW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.34, ALogP 1.42, HBA 4, HBD 4, PSA 98.91, QED 0.67
Compound (SMILES): CC(=O)NCCc1c2n(c3ccccc13)CC1Cc3ccccc3N1C2
InChIKey: FBDNZRUUCXINGI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.45, ALogP 3.26, HBA 3, HBD 1, PSA 37.27, QED 0.79
Compound (SMILES): CN1CCC(CNC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)(c2ccccc2)CC1
InChIKey: FJKPOCSUBVDARQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.64, ALogP 4.12, HBA 6, HBD 2, PSA 93.94, QED 0.63
Compound (SMILES): CN1CCC(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)(c2ccccc2)CC1
InChIKey: SOHAERZROOTNSG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.61, ALogP 4.08, HBA 6, HBD 2, PSA 93.94, QED 0.68
Compound (SMILES): CN1CCC(Cc2ccccc2)(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)CC1
InChIKey: NBEARLDWGIZSTM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.64, ALogP 4.17, HBA 6, HBD 2, PSA 93.94, QED 0.63
Compound (SMILES): CN1CCC(Oc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2C(=O)NCc2ccccc2)CC1
InChIKey: AEWVXQSQQHUKLB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.64, ALogP 4.13, HBA 7, HBD 2, PSA 103.17, QED 0.58
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: TZNQLVLILPGVRT-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in insect microsomes after 45 mins in presence of BZR substrate
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 628.84, ALogP 5.51, HBA 5, HBD 2, PSA 88.23, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: UWQDLKXMRMJIJF-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 612.78, ALogP 4.17, HBA 5, HBD 3, PSA 116.91, QED 0.39
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: MMNFZCWXLBJTKN-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in insect microsomes after 45 mins in presence of BZR substrate
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(Oc3ccc(F)c(Cl)c3)cc2c1=O
InChIKey: ALBFJUXADGFSEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.76, ALogP 3.28, HBA 5, HBD 2, PSA 88.76, QED 0.71
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(Sc3ccccc3)cc2c1=O
InChIKey: DUESKTCVAFTLPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 341.39, ALogP 2.84, HBA 5, HBD 2, PSA 79.53, QED 0.75
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(Cc3ccc(Cl)cc3Cl)cc2c1=O
InChIKey: NLGQHMUAHAFRFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.24, ALogP 3.59, HBA 4, HBD 2, PSA 79.53, QED 0.7
Compound (SMILES): O=C(O)c1cn(CCCO)c2ccc(Cc3ccc(Cl)cc3Cl)cc2c1=O
InChIKey: ZKWJXAYBLHZWQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.27, ALogP 3.98, HBA 4, HBD 2, PSA 79.53, QED 0.65
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)c(Cl)cc2c1=O
InChIKey: RUXGXNLCHAWCBN-UKWGHVSLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 464.28, ALogP 4.68, HBA 6, HBD 1, PSA 85.6, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCCC3)ccc2c1=O
InChIKey: ILTKHGJVTJFJEH-OYKKKHCWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 464.49, ALogP 3.98, HBA 7, HBD 1, PSA 88.84, QED 0.25
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: ZRMMCNKCRVTQKU-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.33, ALogP 2.9, HBA 5, HBD 2, PSA 96.6, QED 0.41
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(F)cc2c1=O
InChIKey: JHZGEAJMTRTONI-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: BTCGQAJWZRCLRP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
InChIKey: NPXXCZXQTLRXTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 330.29, ALogP 1.53, HBA 10, HBD 2, PSA 162.54, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(C(=O)O)cc3)c(O)c2n(CCC)c1=O
InChIKey: UIZNDBWZKQAOFG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 371.39, ALogP 2.38, HBA 6, HBD 3, PSA 117.32, QED 0.61
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccco3)c(OS(=O)(=O)O)c2n(CCC)c1=O
InChIKey: OFVGDJVBVLQLLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 397.41, ALogP 1.75, HBA 8, HBD 2, PSA 136.53, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)c(O)c2n(CCC)c1=O
InChIKey: IDZLUCZVCCNUTR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 555.43, ALogP 4.46, HBA 7, HBD 3, PSA 118.35, QED 0.28
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)c(O)c2n(CCC)c1=O
InChIKey: REAPVGFCEFRXCU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 559.67, ALogP 3.41, HBA 8, HBD 2, PSA 112.8, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(=O)O
InChIKey: JKUDIEXTAYKJNX-DOFZRALJSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Reversible non-competitive inhibition of human GlyT2a expressed in Xenopus laevis oocytes by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.58, ALogP 6.11, HBA 2, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21
InChIKey: YCHYFHOSGQABSW-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 170.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.56, ALogP 6.32, HBA 3, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br
InChIKey: SNMVGQOESNPUOV-ROUUACIJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 639.31, ALogP 6.66, HBA 4, HBD 3, PSA 107.97, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2Br)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1
InChIKey: RWXLEGJTWXHYFT-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 618.89, ALogP 6.31, HBA 4, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): Cc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: TVEYZMJRXVGMPY-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 557.98, ALogP 5.69, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CCCCC(=O)c1ccc(OC2CCOC2)c(OC)c1
InChIKey: SYWVVOVITPAKPU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 278.35, ALogP 3.24, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): COc1ccc(C(=O)c2cnc3ccccc3c2)cc1OC1CCOCC1
InChIKey: MSWWVIPSJKCDFV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.41, ALogP 4.03, HBA 5, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): CCCC(=O)c1ccc(OC)c(OC2CCOCC2)c1
InChIKey: QCQXJZORBODQNG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human cloned PDE7A1 catalytic domain expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.35, ALogP 3.24, HBA 4, HBD 0, PSA 44.76, QED 0.75
Compound (SMILES): CCCCC(=O)c1ccc(OC)c(OC2CCOC2)c1
InChIKey: KQSMOCOKRRUBDZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.35, ALogP 3.24, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CCCC(=O)c1ccc(OC)c(OC2CCOC2)c1
InChIKey: JCXIGXAORCJRAX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 264.32, ALogP 2.85, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): COc1ccc(C(=O)CCCc2ccccc2)cc1OC1CCOC1
InChIKey: GHQKWQXABDARHD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.42, ALogP 4.07, HBA 4, HBD 0, PSA 44.76, QED 0.68
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: HYYDYCCTMBTVAC-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.55, ALogP 2.21, HBA 8, HBD 0, PSA 114.7, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: XBILASWQSBQTIV-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 549.53, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COCc3cn(CCF)nn3)cc21
InChIKey: GPUUTKKXWRMCFC-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 545.57, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.36
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H](CCCN1CCN1CCN(c3ccccc3)CC1)C2
InChIKey: NAPNWCZWDZJHJF-SQJMNOBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.56, ALogP 3.39, HBA 4, HBD 1, PSA 29.95, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H](CCCN1CCN1CCN(c3cccc(Cl)c3Cl)CC1)C2
InChIKey: WHAZETDLHOXKNK-YADARESESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 460.45, ALogP 4.7, HBA 4, HBD 1, PSA 29.95, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)C[C@H]1[C@@H](CCCN1CCN1CCN(c3ccccc3)CC1)C2
InChIKey: NAPNWCZWDZJHJF-OFVILXPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2522 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.56, ALogP 3.39, HBA 4, HBD 1, PSA 29.95, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)C[C@H]1[C@@H](CCCN1CCN1CCN(c3cccc(Cl)c3Cl)CC1)C2
InChIKey: WHAZETDLHOXKNK-CYFREDJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 460.45, ALogP 4.7, HBA 4, HBD 1, PSA 29.95, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QWMBNRVWDTXENF-LJQDGMHUSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium-labeled galanin from human GalR1 expressed in HEK293 EBNA cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1654.89
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(N)=O
InChIKey: KIBFTRZSIFTOGK-OOFOAJPUSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium-labeled galanin from human GalR1 expressed in HEK293 EBNA cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1936.38
Compound (SMILES): CNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: NJTGSJIMKWTQSD-GFUYWXIVSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium-labeled galanin from human GalR1 expressed in HEK293 EBNA cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1874.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(N)=O
InChIKey: MRYZRGDKKJFCGR-CMDPNKGGSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2112.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PXGGYRPYWLMGSV-CMDPNKGGSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 2112.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: TUOHQKKPZBPGDS-CMDPNKGGSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 2112.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HQXOWAPGIRPHHM-CMDPNKGGSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 2112.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CYRNKOJFIDMNMV-WCXAHCKYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 2041.6
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PXGGYRPYWLMGSV-XQSMGEHCSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2112.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FUVBWPLFMCRKPJ-RUUCUJBTSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 2098.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCN)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SMJGXOJOZWGTDJ-JUOOEUJGSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 2154.76
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QGRWAHHXTRLEIO-IFALJCIQSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 214.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 2214.86