lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of N6-[3H]cyclohexyladenosine binding to guinea pig forebrain membrane Adenosine A1 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor using N6-[3H]cyclohexyladenosine in guinea pig membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory activity at Angiotensin II type 2 receptor.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of [3H]cyclohexyladenosine binding to guinea pig forebrain membranes Adenosine A1 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor using [3H]-NECA in rat brain striatal membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 31737.3 nM (pChEMBL 4.5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-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 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03