lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from recombinant ORL1 receptor Tyr207Ala mutant expressed in COS7 cells by competitive receptor binding assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRA
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of HCV 1a NS3-4A protease R155S mutant after 60 mins
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Binding affinity to recombinant ORL1 receptor Asp206Ala mutant expressed in COS7 cells by saturation binding assay
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of HCV 1a NS3-4A R155I mutant protease after 60 mins
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from recombinant ORL1 receptor Trp208Ala mutant expressed in COS7 cells by competitive receptor binding assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human Neutrophil elastase 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from recombinant ORL1 receptor Tyr207Ala mutant expressed in COS7 cells by competitive receptor binding assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Binding affinity to recombinant ORL1 receptor Tyr207Ala mutant expressed in COS7 cells by saturation binding assay
Measurement: Kd = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from recombinant ORL1 receptor Gln205Ala mutant expressed in COS7 cells by competitive receptor binding assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human Cathepsin V
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from recombinant ORL1 receptor Trp208Ala mutant expressed in COS7 cells by competitive receptor binding assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at recombinant ORL1 receptor expressed in COS7 cells assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Agonist activity at recombinant ORL1 receptor Gln205Ala mutant expressed in COS7 cells assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Inhibition of human Pancreatic elastase 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from recombinant ORL1 receptor expressed in COS7 cells by competitive receptor binding assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Chymase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Agonist activity at recombinant ORL1 receptor Asp206Ala mutant expressed in COS7 cells assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human Trypsin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Agonist activity at recombinant ORL1 receptor Tyr207Ala mutant expressed in COS7 cells assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cathepsin F
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Agonist activity at recombinant ORL1 receptor Tyr207Ala mutant expressed in COS7 cells assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Measurement of Inhibitory Activity Against JAK3 and BTK Enzymes: JAK3 and BTK kinases inhibitory activities were measured for the compounds prepared in the Examples through in vitro analysis on the ADP Glow (Glo) platform.Specifically, the inhibitory activities against JAK3 and BTK kinase were measured using a JAK3 kinase assay kit (Promega, V9441) and a BTK kinase assay kit (Promega, V9071) which were purchased from Promega. Recombinant purified human JAK3 and BTK were diluted with 1× kinase reaction buffer (JAK3: 40 mM Tris-Cl, pH 7.5, 20 mM MgCl2, 0.1 mg/mL BSA and 50 uM DTT/BTK: 40 mM Tris-Cl, pH 7.5, 20 mM MgCl2, 0.1 mg/mL BSA, 2 mM MnCl2 and 50 uM DTT) and added to 96 well plates (JAK3: final concentration of 4 ng per reaction/BTK: final concentration of 8 ng per reaction). The compounds prepared in the previous Examples were treated so as to be finally a 1% DMSO aqueous solution, and a substrate cocktail containing ATP (JAK3: final concentration of 5 uM/BTK: final concentration of 10 uM) and 0.2 ug/uL of Poly(Glu4, Tyr1) peptide (JAK3 and BTK final concentration) in the total 25 uL reactants was added to 96-well plates to initiate enzymatic reaction. After incubation (30° C.) for 1 hour, equivalent volume (25 uL per reaction) of ADP Glo was added and incubated (30° C.) for 40 minutes at room temperature. Then, a kinase detection reagent (50 uL per reaction) was added and incubated (30° C.) for 30 minutes at room temperature. The kinase activity was measured by chemiluminescence according to the instructions of ADP Glo kinase assay kit, and the inhibitory activity of the compounds according to the present invention was calculated. For the analysis of the results of each compound, Microsoft Excel was used, and IC50 values were calculated by SigmaPlot software.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at recombinant ORL1 receptor expressed in COS7 cells assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK: The study of the effect of compounds on the activity of purified recombinant JAK was performed by studying the inhibitory activity of the compounds on JAK from the enzymatic level. The experimental principle is to use a luminescence kinase assay to detect the ADP content produced by the reaction of JAK with the substrate Poly (4:1 Glu, Tyr) peptide: after ADP is converted to ATP, ATP can act as a substrate for the Ultra-Glo luciferase catalytic reaction, producing an optical signal. The luminescence signal is positively correlated with the amount of ADP and kinase activity. Therefore, the inhibitory effect of the compounds on the recombinant JAK was determined by observing the luminescence signal produced by the reaction of JAK and the substrate, and was expressed by IC50.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Agonist activity at recombinant ORL1 receptor Asp206Ala mutant expressed in COS7 cells assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1809.07
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK: The study of the effect of compounds on the activity of purified recombinant JAK was performed by studying the inhibitory activity of the compounds on JAK from the enzymatic level. The experimental principle is to use a luminescence kinase assay to detect the ADP content produced by the reaction of JAK with the substrate Poly (4:1 Glu, Tyr) peptide: after ADP is converted to ATP, ATP can act as a substrate for the Ultra-Glo luciferase catalytic reaction, producing an optical signal. The luminescence signal is positively correlated with the amount of ADP and kinase activity. Therefore, the inhibitory effect of the compounds on the recombinant JAK was determined by observing the luminescence signal produced by the reaction of JAK and the substrate, and was expressed by IC50.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5