lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10830.8 nM (pChEMBL 4.960000038146973)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 25430.2 nM (pChEMBL 4.590000152587891)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 = 869.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 1644.5 nM (pChEMBL 5.78000020980835)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 1132.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro ability to inhibit Monoamine oxidase A activity in rat whole brain in vitro
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro ability to inhibit Monoamine oxidase B activity in rat whole brain in vitro
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine)
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant soluble MAO-B expressed in Pichia pastoris incubated for 30 mins prior to substrate addition measured after 60 mins by MAO-Glo assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Agonist activity at alpha5beta1 integrin receptor in human K562 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 1 hr incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of vascular cell adhesion molecule 1-induced cell adhesion
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha1/beta2 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P56199
Assay: Antagonist activity at alpha1beta2 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of ICAM-1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in ICAM-1 coated wells by fluorescence based assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Binding affinity to alpha4beta7 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Binding affinity to alphaMbeta2 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibrinogen coated wells by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha1/beta2 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P56199
Assay: Binding affinity to alpha1beta2 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in ICAM-1 coated wells by fluorescence based assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to alpha5beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 adhesion to JY cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha5-beta1 adhesion to K562 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaIIb-beta3 adhesion to human citreated platelets
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIKey: AQSCKLPAYKBBCU-MYKRZTLLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.65, ALogP 4.92, HBA 5, HBD 3, PSA 96.89, QED 0.33
Compound (SMILES): CC(C)CNC(=O)[C@@H](C)NC(=O)[C@@H](C)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: YJAJNVDECBFWNJ-XARGGIHNSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 510.72, ALogP 2.58, HBA 5, HBD 4, PSA 133.47, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4cccc(F)c34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: DYFJGOOJNUUTLF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 605.67, ALogP 6.02, HBA 5, HBD 1, PSA 98.84, QED 0.22
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC2(CCCN(Cc3n[nH]c(O)n3)C2c2ccccc2)C1
InChIKey: LSRPAIIWDVLKSE-RVCSHAMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 556.55, ALogP 3.79, HBA 10, HBD 2, PSA 127.1, QED 0.36
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1
InChIKey: HCJYSIGJDKNVRU-TVQRCGJNSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibitory concentration against adenosine deaminase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 342.23, ALogP 2.84, HBA 4, HBD 2, PSA 81.14, QED 0.85
Compound (SMILES): C#CC(N)CCC(=O)O
InChIKey: BJNIHWSOVCDBHS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 127.14, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): COc1cc2ncnc(N3CCc4ccccc43)c2cc1OC
InChIKey: HILIXBSGQQWNDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 307.35, ALogP 3.34, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: RYFQAQHGJPGWIW-QKDODKLFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 488.63, ALogP 4.91, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N)sc2C1
InChIKey: YDIIMEYIGWYMMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 462.66, ALogP 5.17, HBA 5, HBD 2, PSA 71.25, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
InChIKey: NWVKEDNUZKBKRO-URORMMCBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 504.63, ALogP 4.62, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): COc1ccccc1N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)C(C)C
InChIKey: DSQYSAXIAUUBET-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 587.68, ALogP 5.88, HBA 5, HBD 1, PSA 98.84, QED 0.23
Compound (SMILES): CCOC(=O)CC(O)C(N)CCCCNC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: RMLOITKZKQVOBJ-IEDZXBAOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 500.68, ALogP 1.24, HBA 7, HBD 5, PSA 159.85, QED 0.15