lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production by FRET assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro potency was measured against human Opioid receptor mu 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-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 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro potency was measured against human Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-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 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro potency was measured against human Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-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 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-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 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-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 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells cotransfected with EYFP at -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of U-69,593 binding at human recombinant Opioid receptor kappa 1 transfected into CHO cells.
Measurement: EC50 = 4365 nM (pChEMBL 5.360000133514404)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit the binding of [3H]DSLET to Opioid receptor delta 1 in rat brain membranes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes in unblocked condition
Measurement: Kd = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Delta opioid receptor in using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes blocked with 20 nM NTI
Measurement: Kd = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against kappa opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes blocked with 6 nM nor-BNI
Measurement: Kd = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 180.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for inhibition of [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 9.89 nM (pChEMBL 8.010000228881836)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding activity against human Opioid receptor mu 1 using [3H]DAMGO as a radioligand
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat mu-opioid receptor expressed in CHO cells by competitive inhibition of 1 nM [3H]DAMGO
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity against [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity against [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1841 nM (pChEMBL 5.739999771118164)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu opioid receptor in NMRI mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 75.55 nM (pChEMBL 7.119999885559082)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]DAMGO from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Activity at CCK2R-MOPR coexpressed in CHO cells co-transfected with delta-6-Galphaqi4-myr assessed as intracellular calcium release by FLIPR
Measurement: EC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of human mu opioid receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine receptor A1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: ED50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): NCCCC(N)(C(=O)O)C(F)F
InChIKey: VLCYCQAOQCDTCN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): NCCCC(N)(C(=O)O)C(F)F
InChIKey: VLCYCQAOQCDTCN-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChIKey: IDYZIJYBMGIQMJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase GyrA/GyrB
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.32, ALogP 0.66, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMSLNRUNVUAOJS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: PKVBGKUACUZPER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 81-127
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: JTXVBGNJVYUFNK-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 33.96 nM (pChEMBL 7.46999979019165)
Descriptors: MW 554.76, ALogP 4.15, HBA 5, HBD 3, PSA 125.58, QED 0.35
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1C
InChIKey: KIRQVCXFBXDMRQ-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 31.99 nM (pChEMBL 7.5)
Descriptors: MW 565.72, ALogP 0.9, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): COC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: XITXJWXDVLVJHN-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.62, ALogP 1.92, HBA 6, HBD 3, PSA 145.89, QED 0.32
Compound (SMILES): Cc1c(C)c2cc(OCc3ccccc3)c(O)cc2oc1=O
InChIKey: NQGPNJBRKKWSBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): Cc1ccnc(CNC(=O)Cn2c(C#N)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F
InChIKey: IFDUYEWXRUUGCH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.42, ALogP 1.87, HBA 8, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): Cc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1
InChIKey: ZPULVJAGGJKMCK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 448.86, ALogP 2.52, HBA 7, HBD 2, PSA 101.8, QED 0.55
Compound (SMILES): Cc1c(C)c2ccc(OC(C)c3ccccc3)cc2oc1=O
InChIKey: QFJGCDWXDUDFAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.35, ALogP 4.55, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CNC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TYMQNVQSZHECHF-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.64, ALogP 2, HBA 5, HBD 4, PSA 145.45, QED 0.26
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIKey: WHSIXKUPQCKWBY-TXRROPDSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: ZSBUPDFCHJYDDP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 611.7, ALogP 5.29, HBA 7, HBD 2, PSA 134.12, QED 0.15
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(C)CC
InChIKey: HQFOINUBSRTORQ-CTOTTWEZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 573.77, ALogP 3.46, HBA 8, HBD 4, PSA 152.29, QED 0.22
Compound (SMILES): NC(=O)N1c2ccccc2C2OC2c2ccccc21
InChIKey: ZRWWEEVEIOGMMT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.03, HBA 2, HBD 1, PSA 58.86, QED 0.73
Compound (SMILES): CCC1=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: UJAZDXIAIGDQSX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 607.66, ALogP 3.8, HBA 9, HBD 2, PSA 160.42, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)c1
InChIKey: LJPUJNBCWHTDLT-JDXGNMNLSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 597.74, ALogP 3.57, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): C[C@@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NTXUAWGNGBSCRS-FOYZEKKQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.15, ALogP 0.26, HBA 7, HBD 3, PSA 106.42, QED 0.62
Compound (SMILES): OC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QUTCTTBGQRFQRQ-JEBQKTDQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 418.45, ALogP 2.45, HBA 8, HBD 4, PSA 112.66, QED 0.39
Compound (SMILES): CCCCC1=NC(Cl)=C(C(=O)O)C(C)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FFGOUCLZEVSODP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 464.96, ALogP 4.86, HBA 6, HBD 2, PSA 107.36, QED 0.46
Compound (SMILES): CC(c1cccc(O)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: NAGZZNDAPGZOFB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 296.41, ALogP 3.27, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JJLGQWCKMHPBEB-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): O=C(O)CCCCCN(CCCC1CCCCC1)S(=O)(=O)/C=C/c1ccc(NC(=O)[C@H]2CC[C@H](C(C(=O)O)C(=O)O)CC2)cc1
InChIKey: GCYPWUBBUANHMX-RPQDXPNCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against Syk C-terminal SH2.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 648.82, ALogP 5.82, HBA 6, HBD 4, PSA 178.38, QED 0.11
Compound (SMILES): O=C(O)CCCCCN(CCCC1CCCCC1)S(=O)(=O)/C=C/c1ccc(NC(=O)[C@H]2CC[C@@H](C(C(=O)O)C(=O)O)CC2)cc1
InChIKey: GCYPWUBBUANHMX-IQELZUOLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against Syk C-terminal SH2.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 648.82, ALogP 5.82, HBA 6, HBD 4, PSA 178.38, QED 0.11
Compound (SMILES): CC(C)CCCCN(CCCCCC(=O)O)S(=O)(=O)/C=C/c1ccc(NC(=O)C2CC=C(C(C(=O)O)C(=O)O)CC2)cc1
InChIKey: WBTQYTFVXBAKPZ-DYTRJAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against Syk C-terminal SH2.
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 620.76, ALogP 5.21, HBA 6, HBD 4, PSA 178.38, QED 0.09
Compound (SMILES): Cc1ncccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: ZWUFFLCHMLJDOS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 391.48, ALogP 2.23, HBA 6, HBD 2, PSA 88.91, QED 0.61
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIKey: VIQGIWIWABCQHU-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 20.99 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.62, ALogP 3.42, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: KNBFBAKJXMBBBG-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 339.63 nM (pChEMBL 6.46999979019165)
Descriptors: MW 479.61, ALogP 2.67, HBA 5, HBD 3, PSA 129.24, QED 0.35
Compound (SMILES): COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: HPELWHQWTSQFOC-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 598.81, ALogP 4.64, HBA 6, HBD 3, PSA 142.65, QED 0.2
Compound (SMILES): CCCCc1nc(C)c(C(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
InChIKey: CWLKGTLUOFXIKC-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.52, ALogP 4.48, HBA 6, HBD 1, PSA 98.49, QED 0.48
Compound (SMILES): CCCCc1ncc(C(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
InChIKey: SIHKDTXSTXQHRR-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.49, ALogP 4.18, HBA 6, HBD 1, PSA 98.49, QED 0.51
Compound (SMILES): CCCCC1=NC(C)(C)C(C(=O)OCC)=C(Cl)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DGKMIANMJJJSJY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 507.04, ALogP 5.73, HBA 7, HBD 1, PSA 96.36, QED 0.29
Compound (SMILES): Oc1cccc(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: HZZCYHBEEHSRRI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.49, ALogP 4.3, HBA 3, HBD 1, PSA 26.71, QED 0.74
Compound (SMILES): COC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KKNAAPVJEPGURT-UPVQGACJSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): COC(=O)[C@H]1CCC[C@H](C)N1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ONXYHSNJRFTIRY-RIEVBORMSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 419.76 nM (pChEMBL 6.380000114440918)
Descriptors: MW 536.65, ALogP 2.96, HBA 6, HBD 3, PSA 142.65, QED 0.23
Compound (SMILES): COc1cccc(C(c2ccc(C(C)(C)C)cc2)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: POUSMXNITPRXFI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 428.62, ALogP 5.9, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCCC2
InChIKey: RMBDGDFCQUTEBF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C-BHQ1)-3' as substrate measured every 1 min by fluorescence analysis
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 306.36, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: KLNHCORKYXXGEP-JWEFNPAHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 666.9, ALogP 4.55, HBA 6, HBD 5, PSA 140.23, QED 0.19
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: WHESDQYRTIPYOT-BTMBRXEJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 679.95, ALogP 4.46, HBA 6, HBD 5, PSA 134.24, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OCCc2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: PIXIENULWHGBCZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 568.62, ALogP 4.14, HBA 6, HBD 2, PSA 100.21, QED 0.4
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCC(C)C)CC1
InChIKey: HFDKQLUXTAJGHK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.09, ALogP 7.12, HBA 4, HBD 0, PSA 30.29, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCCC2)cc1
InChIKey: RNNMXTSTLVYYQG-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 339.63 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.56, ALogP 2.18, HBA 4, HBD 3, PSA 116.35, QED 0.46
Compound (SMILES): COc1cc(Cn2ccc3c4c(N)nc(N)nc4nc(O)c32)cc(OC)c1OC
InChIKey: CLIYQBFSKSFJAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.41, ALogP 1.92, HBA 10, HBD 3, PSA 143.56, QED 0.46
Compound (SMILES): NC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BWNFRRROBVAMGH-JEBQKTDQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 417.47, ALogP 2.42, HBA 8, HBD 4, PSA 118.45, QED 0.39
Compound (SMILES): NC[C@@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SRBPVSSBBJGNEB-TXRROPDSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.17, ALogP -0.8, HBA 8, HBD 4, PSA 132.44, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIKey: OIRDTQYFTABQOQ-HGOUYRHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)cc1
InChIKey: KWZVQZYBWLFLOA-TWVZQSRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 659.83, ALogP 1.42, HBA 9, HBD 6, PSA 188.95, QED 0.23
Compound (SMILES): CCCCC1=NC(Cl)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+]
InChIKey: RNCYHVFWQHXVTC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 493.01, ALogP 5.34, HBA 7, HBD 1, PSA 96.36, QED 0.32
Compound (SMILES): CCCCc1nc(-c2ccccc2)c(C(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
InChIKey: RQGBOYSVLLBSCZ-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.59, ALogP 5.84, HBA 6, HBD 1, PSA 98.49, QED 0.27
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O)C(C)CC
InChIKey: QJVBGGFSEUUFEP-MLJQLLOASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 501.67, ALogP 2.82, HBA 6, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: RKRQAWUHVNRFPB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GVSGUDGNTHCZHI-HGOUYRHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(=O)O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: QBCDWYYFGNYODX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 579.61, ALogP 3.33, HBA 8, HBD 3, PSA 171.42, QED 0.17
Compound (SMILES): CCC1=C(C(=O)NC)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: QYNUTROASKYRGA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 606.68, ALogP 3.38, HBA 8, HBD 3, PSA 163.22, QED 0.16
Compound (SMILES): CCCCC1=NC(C)(C)C(C(=O)OCC)=C(Cl)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
InChIKey: SOYGYJIXLOMPBZ-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.01, ALogP 6.25, HBA 5, HBD 1, PSA 79.2, QED 0.34