lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15440
Assay: TP_TRANSPORTER: inhibition of PMEA efflux (PMEA: 1 uM) in MRP5-expressing MDCKII cells
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Antagonist activity at human NR13 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 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821001 from human alpha2A adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell membrane vesicles assessed as reduction in ATP or AMP-dependent [3H]-taurocholic acid uptake in to vesicles preincubated for 5 mins followed by ATP/AMP addition measured after 5 mins by scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821001 from human alpha2B adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821001 from human alpha2C adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SIK2
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Compound was evaluated for inhibition of human ERBB2 in an in vitro cell free assay measured by Caliper microfluidic capillary electrophoresis, time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Compound was evaluated for inhibition of human EGFR in an in vitro cell free assay measured by Caliper microfluidic capillary electrophoresis, time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79