lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillation counting
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-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 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity towards human GABBR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-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 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-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 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-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 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-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 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-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 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 80760 nM (pChEMBL 4.090000152587891)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-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 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against man (human) plasma renin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88909
Assay: Inhibition of mouse OAT3 expressed in CHO cells assessed as inhibition of fluorescein uptake over 20 mins
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-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 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 3451 nM (pChEMBL 5.460000038146973)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 20784.5 nM (pChEMBL 4.679999828338623)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against rat plasma renin
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors was determined using a [35S]GTPγS binding assay. This assay measures the functional properties of a compound by quantifying the level of G-protein activation following agonist binding in studies using stably transfected cells, and is considered to be a measure of the efficacy of a compound. Membranes from CHO (Chinese Hamster Ovary) cells that stably expressed the cloned human Mu opioid receptor were used in the experiments. Specifically, in a final volume of 0.5 mL, 12 different concentrations of each test compound were incubated with 7.5 μg of CHO cell membranes that stably expressed the human μ opioid receptor. The assay buffer consisted of 50 mM Tris-HCl, pH 7.4, 3 mM MgCl2, 0.2 mM EGTA, 3 μM GDP, and 100 mM NaCl. The final concentration of [35S]GTPγS was 0.080 nM. Nonspecific binding was measured by inclusion of 10 μM GTPγS. Binding was initiated by the addition of the membranes. After an incubation of 60 min at 30° C., the samples were filtered through Schleicher & Schuell No. 32 glass fiber filters. The filters were washed three times with cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL of Ecoscint scintillation fluid. Data are the mean Emax and EC50 values±S.E.M. For calculation of the Emax values, the basal [35S]GTPγS binding was set at 0%, and the 100% [35S]GTPγS binding level was set at the maximum binding achieved with DAMGO. To determine antagonist activity of a compound at the μ opioid receptors, CHO membranes expressing the μ opioid receptor, were incubated with 12 different concentrations of the compound in the presence of 200 nM of the μ agonist DAMGO. The Emax values are the maximal percentage increase of [35S]GTPγS binding induced by a test compound relative to basal [35S]GTPγS binding in the absence of any drug. Data for antagonists are the mean Imax and IC50 values±S.E.M. The calculated EC50 and Imax values for the compounds tested are set forth in Table B, Table C, Table D, and Table E, herein. It should be noted that the GTPγS binding assay described above is performed under conditions such that the observed Emax value for buprenorphine in this assay is at least 50% compared to baseline.
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-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 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Binding affinity towards human HCAR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: Dose response biochemical high throughput screening assay to identify inhibitors of the C522A mutant p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 630 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 9894 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08