lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-])c1ccc(O)cc1.[Na+]
InChIKey: OAKVTVYCSROLQN-UHVCZCIOSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.35, ALogP -0.99, HBA 6, HBD 3, PSA 141.24, QED 0.47
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UNZBXPOQIUSTIB-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1460.51
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GCTTVQKEWBOCKL-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1416.06
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OGKNRWXOEHEYOV-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1399.6
Compound (SMILES): NC(=O)/C=C1\CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@H]12.[Na+]
InChIKey: MFLMTSLWKHTIFH-GIAWZCLVSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 381.37, ALogP -0.57, HBA 6, HBD 2, PSA 147.31, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIKey: GJTWFSFZLIOXFD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 482.97, ALogP 4.62, HBA 8, HBD 1, PSA 88.87, QED 0.44
Compound (SMILES): CCN(CC)C(=O)Cc1ccc2c(c1)CC[C@H]1N(C)C(=O)CC[C@]21C
InChIKey: WDCTUQIXUQBBEI-WIYYLYMNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.48, ALogP 2.92, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccccc1
InChIKey: LOEMUCWNSZVSGY-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Cn1ccnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: LLOIYJBNMDKIDW-JXLXBRSFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP -0.87, HBA 7, HBD 1, PSA 112.81, QED 0.43
Compound (SMILES): Cn1nnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: UIVCGYVJNMLFPH-PACXSXMQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.37, ALogP -2.08, HBA 9, HBD 1, PSA 138.59, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: UDIMUSLIQBNJGQ-HHQFNNIRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.31, ALogP 0.01, HBA 5, HBD 1, PSA 104.22, QED 0.54
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: CKPDIGPEVROHOG-DHXVBOOMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.33, ALogP 0.41, HBA 5, HBD 1, PSA 104.22, QED 0.64
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cc(C)cc(C)c1
InChIKey: FHQCHOTUQBIXHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 298.43, ALogP 3.52, HBA 2, HBD 1, PSA 36.1, QED 0.94
Compound (SMILES): CCc1c(C)[nH]c(=O)c(NC=O)c1Cc1cc(C)cc(C)c1
InChIKey: XECRNUYXGTTZHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.39, ALogP 3.02, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCCCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: SWPUVWWNIQGBGY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.44, ALogP 6.43, HBA 7, HBD 1, PSA 79.64, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VFKHECGAEJNAMV-HETMPLHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 251.25, ALogP -1.56, HBA 8, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NIEYJJXWPSBIJP-JONZOVCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of radioligand [3H]CTOP to Opioid receptor mu 1 in rat brain
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 792.98, ALogP 1.84, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CCCN(CCC)C(CC)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: ONKSXNPGHPILCI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TIn vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.58, ALogP 5.76, HBA 3, HBD 0, PSA 21.7, QED 0.44
Compound (SMILES): O=C(OCc1ccccc1)N1C[C@H](F)[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: YQHXUBNIHGWRRB-MRDWIYSCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 344.32, ALogP 0.36, HBA 5, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIKey: MIGREITXIMIAAD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 261.3, ALogP 1.69, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): NC(=O)c1ccc(NC(=O)N2CCC3C2C(=O)N3OS(=O)(=O)[O-])cc1.[Na+]
InChIKey: OAKGOJCUHFEEFK-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of beta-lactamase of Pseudomonas aeruginosa 18 SH (class C)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.34, ALogP -0.66, HBA 6, HBD 3, PSA 159.34, QED 0.47
Compound (SMILES): N#Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: RHMNKKOAWUCDRK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to the human histamine H3 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 244.34, ALogP 2.81, HBA 3, HBD 0, PSA 36.26, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: UACUTZCMVVGDIS-YXOOPPKZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 880.01, ALogP -1.23, HBA 11, HBD 11, PSA 330.34, QED 0.13
Compound (SMILES): NC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1.[Na+]
InChIKey: PEMMQHBRKQQYBB-UXQCFNEQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 369.36, ALogP -0.2, HBA 5, HBD 4, PSA 162.14, QED 0.43
Compound (SMILES): NC(=O)c1cccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])c1.[Na+]
InChIKey: GDWJVMGYQXKRGL-UXQCFNEQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.34, ALogP -0.59, HBA 5, HBD 3, PSA 150.11, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: IGFCHPOBDMMSBH-UXQCFNEQSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase;NA=not active
Measurement: IC50  420 nM (pChEMBL 6.376999855041504)
Descriptors: MW 311.32, ALogP 0.31, HBA 4, HBD 2, PSA 107.02, QED 0.6
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
InChIKey: RRZGZMUPDJEOKD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.29, ALogP 1.83, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C4=NC(C)ON4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: IZWVNIOBAHBJRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Cos-7 cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 499.62, ALogP 4.3, HBA 7, HBD 2, PSA 78.43, QED 0.53
Compound (SMILES): O=C(CNc1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: BHESLIOPLYORHD-IYJPBCIQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.35, ALogP -0.58, HBA 6, HBD 3, PSA 127.25, QED 0.38
Compound (SMILES): COc1cccc(N2CC(C)NC(=O)N2)n1
InChIKey: NKNBJFAZVZMEBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 222.25, ALogP 0.51, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): O=C(O)c1[nH]nc2c1COC2
InChIKey: VBEOEILKNBIXDR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 154.12, ALogP 0.14, HBA 3, HBD 2, PSA 75.21, QED 0.6
Compound (SMILES): O=C(NC1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: PSZBLGOZCKEZNR-RJUBDTSPSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.36, ALogP -1.46, HBA 5, HBD 3, PSA 119.05, QED 0.42
Compound (SMILES): CN(C)CCOc1ccc(CN2CCCCC2)cc1
InChIKey: ZXZGSTIBDLJCKH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine-induced inhibition of forskolin- stimulated cAMP accumulation in SK-N-MC cells overexpressing the human Histamine H3 receptor
Measurement: Kd = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 262.4, ALogP 2.61, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: YHFMZBHLJMFAID-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor L175'5.39V mutant transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 243.31, ALogP 1.56, HBA 2, HBD 1, PSA 39.34, QED 0.83
Compound (SMILES): CC1CN(c2cccc(Br)n2)NC(=O)N1
InChIKey: DZINOKVJNTWLOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 271.12, ALogP 1.27, HBA 3, HBD 2, PSA 57.26, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIKey: BGTWUOQARPOYER-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 202.21, ALogP 2.08, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: WYTQCLKZYRFUIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.63, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=C(O)c1n[nH]c2c1CCC2
InChIKey: FCYBBDFUBSEGMX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 152.15, ALogP 0.6, HBA 2, HBD 2, PSA 65.98, QED 0.62
Compound (SMILES): O=C1NCCN(c2cccc(Br)n2)N1
InChIKey: GRQXIWVBEWUYTH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 257.09, ALogP 0.88, HBA 3, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): COc1ccc2ccc(N3CCNCC3)cc2c1
InChIKey: FRTFBUOBLXTGSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Cos-7 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 242.32, ALogP 2.26, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): Cn1ccc(Cc2cnc(SCCCCCCCC(=O)c3ccc(Cl)cc3)nc2O)cc1=O
InChIKey: WFQWFYMRSSXQRP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: The compound was tested for inhibition of Lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 486.04, ALogP 5.44, HBA 7, HBD 1, PSA 85.08, QED 0.16
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCNCC1
InChIKey: FIVCRRVYLAXYFC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.28, ALogP 1.21, HBA 2, HBD 2, PSA 48.13, QED 0.77
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(C)=O)cccn12
InChIKey: UXUSILZWZWKUIH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 426.95, ALogP 4.8, HBA 4, HBD 1, PSA 66.71, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(NC(C)=O)cccn12
InChIKey: KMCQTEGMZVXDCF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.5, ALogP 4.15, HBA 4, HBD 1, PSA 66.71, QED 0.63
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC)cccn12
InChIKey: CYZWFVRYWHORJS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.94, ALogP 4.89, HBA 4, HBD 1, PSA 49.64, QED 0.59
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(/C=C\c4ccccc4)cc3CC[C@@H]12
InChIKey: YLMDSHIOZFJIOC-HQPGMAAXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.46, ALogP 4.68, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: CFDBXJVPXHKWLQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 369.9, ALogP 4.85, HBA 3, HBD 0, PSA 37.61, QED 0.6
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: VWBWMTJEXUYAHI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.4, ALogP 3.41, HBA 3, HBD 0, PSA 37.61, QED 0.72
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)/C=C/c1ccc(O)c(O)c1
InChIKey: MQHBAUYEIFLTRU-XVVYLEPSSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding affinity to GST-tagged PKCepsilon expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.33, ALogP 3.25, HBA 6, HBD 5, PSA 118.22, QED 0.25
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(CC(=O)Nc4ccccc4)cc3CC[C@@H]12
InChIKey: QLAVHWXDRSHEIB-NFBKMPQASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.47, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(-c4ccco4)cc3CC[C@@H]12
InChIKey: DMAOUXAKKXECIR-IEBWSBKVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.77, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: OKBDNJRYPXHSPE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 363.51, ALogP 4.97, HBA 3, HBD 0, PSA 37.61, QED 0.54
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: ZMGUKFHHNQMKJI-CIOHCNBKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 396.44, ALogP 4.46, HBA 6, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): O=C1NCCN(c2cccc(F)n2)N1
InChIKey: XQEXQJSDUNVPHD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 196.19, ALogP 0.25, HBA 3, HBD 2, PSA 57.26, QED 0.63
Compound (SMILES): Cc1cccc(N2CC(C)N(O)C(=O)N2)c1
InChIKey: DIDUJYFBKOWCHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 221.26, ALogP 1.52, HBA 3, HBD 2, PSA 55.81, QED 0.71
Compound (SMILES): O=C(O)c1n[nH]c2c1CCCC2
InChIKey: LWXNHFZBFJMHGU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Binding affinity at GPR109a
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 166.18, ALogP 0.99, HBA 2, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): O=C(O)c1cc[nH]n1
InChIKey: KOPFEFZSAMLEHK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 112.09, ALogP 0.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1F)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RLXPBAMQXWWBLN-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1399.6
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CC5COC(C4)O5)c3)ccc1c2-c1ccoc1
InChIKey: DVUDHDNWLWMUAH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 484.5, ALogP 5.07, HBA 7, HBD 1, PSA 87.36, QED 0.4
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cc1
InChIKey: AIHKMGLJGLKLSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 198.65, ALogP 1.03, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HXGQQSMDNZJCIC-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1399.6
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JIWGZSXSEVTNID-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1507.51
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(C)cc1Cl
InChIKey: YAQGBNTVJOCPCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transformed fibroblast cell proliferation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.84, ALogP 4.84, HBA 6, HBD 1, PSA 76.4, QED 0.68
Compound (SMILES): O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(Cc2ccccc2)N1Cc1ccc(O)cc1
InChIKey: SQFKCAMRRRAISM-FIRIVFDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV protease
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.63, ALogP 4.93, HBA 5, HBD 3, PSA 87.48, QED 0.31
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: CPCISRCHDNVGRE-SHHOUWCKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 807.95, ALogP -1.47, HBA 10, HBD 10, PSA 293.04, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ATPLUIZXQQGNRT-BLZAPJNSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 821.98, ALogP -1.08, HBA 10, HBD 10, PSA 293.04, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-ZJKHCNMWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain membrane
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: YYWLKPQNTXSHKT-FFIZALLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain membrane
Measurement: Ki = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 856.98, ALogP -0.21, HBA 10, HBD 9, PSA 292.45, QED 0.07
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(CC(N)=O)cc3CC[C@@H]12
InChIKey: CRTQFEMAYRWSLT-RHSMWYFYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.38, ALogP 1.54, HBA 2, HBD 1, PSA 63.4, QED 0.9
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: ISIMGBQRFXXNON-FCXRPNKRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 326.35, ALogP 3.41, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: FYZAGLMEHOJAIB-AVLNBOPFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 821.98, ALogP -1.08, HBA 10, HBD 10, PSA 293.04, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: HCGVYWATRUEXKG-GDFXEKLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane
Measurement: Ki = 0.665 nM (pChEMBL 9.180000305175781)
Descriptors: MW 919.09, ALogP 0.77, HBA 11, HBD 11, PSA 329.92, QED 0.05
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YDHHDQMWNQDFHV-JONZOVCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of radioligand [3H]CTOP to Opioid receptor mu 1 in rat brain
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 810.97, ALogP 1.98, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UDIMILVJRLMTEO-JONZOVCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of radioligand [3H]CTOP to Opioid receptor mu 1 in rat brain
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 827.43, ALogP 2.49, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): Cc1cccc2cc(C(=O)N3CCN(C)CC3)[nH]c12
InChIKey: KFVDKIABAMKTBK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]- histamine from the recombinant human histamine H4 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 257.34, ALogP 1.86, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(N)c3[nH]2)CC1
InChIKey: UYGLDYWRZSKBRC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Binding affinity of compound towards rat histamine H4 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 258.32, ALogP 1.14, HBA 3, HBD 2, PSA 65.36, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(Cl)c3[nH]2)CC1
InChIKey: DJLVUHAOULMUID-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 277.75, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: FTRXEEOTFGUKHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 480.61, ALogP 5.75, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): CN(C)CCNC(=O)c1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: CHEJPNFCEJXWOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 534.44, ALogP 5.33, HBA 5, HBD 2, PSA 77.57, QED 0.43
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WFICKMGRRDEFMV-JONZOVCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of radioligand [3H]CTOP to Opioid receptor mu 1 in rat brain
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 871.88, ALogP 2.6, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): Oc1nc(-c2ccccn2)cc2ccccc12
InChIKey: KUFFGEMBNFPXFG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 27000000 nM (pChEMBL 1.569000005722046)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WGKFCFGQJZAJCA-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1397.61
Compound (SMILES): CCCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC
InChIKey: MKZMMRWGCPXHIJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TIn vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.6, ALogP 6.2, HBA 3, HBD 1, PSA 30.49, QED 0.36
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HXNIGUCIVGXOLE-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1396.62
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)cc1
InChIKey: OKPRQZQDCAIBAO-CXKFIQIKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1411.64
Compound (SMILES): CN1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1
InChIKey: XHDYYUNTHULNFJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 312.2, ALogP 2.86, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CC(C(=O)c1ccccc1)c1nc(-c2ccccn2)cc2ccccc12
InChIKey: QOURHYLLJOLGLV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 700000 nM (pChEMBL 3.1549999713897705)
Descriptors: MW 338.41, ALogP 5.28, HBA 3, HBD 0, PSA 42.85, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)cc(Cl)c3[nH]2)CC1
InChIKey: KPSNDDMXZUDTOT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 312.2, ALogP 2.86, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(Br)c3[nH]2)CC1
InChIKey: JHFKQCKHXVCFDJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]- histamine from the recombinant human histamine H4 receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 322.21, ALogP 2.32, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: PUPSFQBPHILNGY-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1810.05
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6c5OCCO6)CC4)cc23)CC1
InChIKey: ZKDTULNFGWCQJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Cos-7 cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 502.62, ALogP 3.09, HBA 7, HBD 0, PSA 57.72, QED 0.53
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(Cc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
InChIKey: PMBZSBGCSQGJAQ-GRKNLSHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against 460.2 clone of HXB2 mutant virus in their protease sequence
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 583.69, ALogP 4.94, HBA 7, HBD 3, PSA 105.94, QED 0.24
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(N)ccc3[nH]2)CC1
InChIKey: ZSDMEHVZVQRYNG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 258.32, ALogP 1.14, HBA 3, HBD 2, PSA 65.36, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(O)ccc3[nH]2)CC1
InChIKey: QOSPKSLTUPIIQV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 259.31, ALogP 1.26, HBA 3, HBD 2, PSA 59.57, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c1OC
InChIKey: JHJZWCFGCZBIET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Cos-7 cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 504.63, ALogP 3.34, HBA 7, HBD 0, PSA 57.72, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1
InChIKey: XXGZKMDGSBPVBI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]- histamine from the recombinant human histamine H4 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 273.34, ALogP 1.56, HBA 3, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1
InChIKey: XJMMCJLQDZQDAQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 257.34, ALogP 1.86, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1
InChIKey: GUTOLGNDDZQEHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Cos-7 cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 458.61, ALogP 3.63, HBA 5, HBD 0, PSA 39.26, QED 0.58
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1cccc(Cl)c1
InChIKey: VKCNIWCVZYBZON-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2693 nM (pChEMBL 5.570000171661377)
Descriptors: MW 358.83, ALogP 5.39, HBA 3, HBD 2, PSA 61.66, QED 0.38
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIKey: BYFZVGVLIHTPKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 558.72, ALogP 7.68, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: CSKGFHNQMOIAFM-SFTDATJTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.49, ALogP 3.25, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GLDGRWBNRWZUQW-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1449.61
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VCRGHFNMKLNZMO-CXKFIQIKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1406.62
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZQZDAFPJLYANMV-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 1426.61
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: YWTNGZUIJQQAKN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 559.51, ALogP 6.85, HBA 4, HBD 0, PSA 55.2, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: MUZOAQPSQBMUFS-FXRUNAACSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain membrane
Measurement: Ki = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 975.16, ALogP 2.32, HBA 10, HBD 9, PSA 292.45, QED 0.05
Compound (SMILES): CN1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1
InChIKey: VYMYYMVDBIBNQD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]- histamine from the recombinant human histamine H4 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 322.21, ALogP 2.32, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIKey: ZOSMLZOMKXVTCW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.52, ALogP 3.71, HBA 7, HBD 1, PSA 71.53, QED 0.64