lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.43, ALogP 1.77, HBA 5, HBD 2, PSA 91.67, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
InChIKey: XSVMFMHYUFZWBK-NSHDSACASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 250.34, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 26320.2 nM (pChEMBL 4.579999923706055)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-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 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: BCEHBSKCWLPMDN-MGPLVRAMSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.32, ALogP 2.18, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIKey: MBUVEWMHONZEQD-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.91, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIKey: WIIZWVCIJKGZOK-RKDXNWHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.13, ALogP 0.91, HBA 5, HBD 3, PSA 112.7, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N)cc1
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition pramipexole uptake in rOCT1-injected oocytes
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 235.33, ALogP 1.34, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): CNCC[C@@H](Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChIKey: GOEMGAFJFRBGGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 2.37, HBA 5, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
InChIKey: VHYCDWMUTMEGQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.45, ALogP 2.37, HBA 5, HBD 2, PSA 59.95, QED 0.58
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.22, ALogP 4.23, HBA 4, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: UVKZSORBKUEBAZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 266.39, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
InChIKey: KOHIRBRYDXPAMZ-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.44, ALogP 2.36, HBA 5, HBD 3, PSA 70.95, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-PJHHCJLFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CN1CCN2c3ncccc3Cc3ccccc3C2C1
InChIKey: RONZAEMNMFQXRA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.36, ALogP 2.48, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: DDLIGBOFAVUZHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.77, ALogP 4.32, HBA 3, HBD 0, PSA 30.18, QED 0.65
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
InChIKey: GUJRSXAPGDDABA-NSHDSACASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: BRUQQQPBMZOVGD-XFKAJCMBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS-665 from KOR in guinea pig brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 315.37, ALogP 1.05, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Agonist activity at GFP-tagged GPR30 expressed in COS7 cells assessed as half life for increase in intracellular calcium level by spectrofluorimetry
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7962.9 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): NC12CC3CC(CC(C3)C1)C2
InChIKey: DKNWSYNQZKUICI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12
InChIKey: QSLMDECMDJKHMQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCO
InChIKey: VAOCPAMSLUNLGC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 171.16, ALogP 0.09, HBA 5, HBD 1, PSA 81.19, QED 0.52
Compound (SMILES): CNCCCC1c2ccccc2C=Cc2ccccc21
InChIKey: BWPIARFWQZKAIA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChIKey: JURKNVYFZMSNLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 275.4, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): S=P(N1CC1)(N1CC1)N1CC1
InChIKey: FOCVUCIESVLUNU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 189.22, ALogP 0.16, HBA 1, HBD 0, PSA 9.03, QED 0.46
Compound (SMILES): CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.84, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1
InChIKey: ATQMRMGXINTJHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1784.23 nM (pChEMBL 5.75)
Descriptors: MW 520.63, ALogP 5.58, HBA 6, HBD 0, PSA 71.7, QED 0.35
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: TYZROVQLWOKYKF-ZDUSSCGKSA-N
Target: Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31040
Assay: Inhibition of SDH-A (unknown origin) by ELISA
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.35, ALogP 1.12, HBA 5, HBD 1, PSA 71.11, QED 0.89
Compound (SMILES): C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: HOOSGZJRQIVJSZ-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 352.45, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
InChIKey: PHLBKPHSAVXXEF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.87, ALogP 2.36, HBA 6, HBD 0, PSA 45.78, QED 0.69
Compound (SMILES): CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChIKey: NNYBQONXHNTVIJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 287.36, ALogP 3.38, HBA 2, HBD 2, PSA 62.32, QED 0.91
Compound (SMILES): CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIKey: VRBKIVRKKCLPHA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.02, ALogP 3.55, HBA 7, HBD 0, PSA 55.53, QED 0.45
Compound (SMILES): c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: WJCNZQLZVWNLKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 201.25, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: UCQSBGOFELXYIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from human wild type GnRHR
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 667.74, ALogP 6.52, HBA 8, HBD 2, PSA 97.6, QED 0.16
Compound (SMILES): CCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JOLJIIDDOBNFHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 243.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 281.42, ALogP 3.22, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
InChIKey: OZGNYLLQHRPOBR-DHZHZOJOSA-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 287.41, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIKey: MFZWMTSUNYWVBU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1727.4 nM (pChEMBL 5.760000228881836)
Descriptors: MW 356.49, ALogP 3.66, HBA 5, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2)n1C
InChIKey: VEQOALNAAJBPNY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP 1.48, HBA 3, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: FJIKWRGCXUCUIG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.19, ALogP 3.13, HBA 3, HBD 1, PSA 52.9, QED 0.87
Compound (SMILES): CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: BYPFEZZEUUWMEJ-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 278.31, ALogP 0.19, HBA 7, HBD 0, PSA 78.89, QED 0.73
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-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 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-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 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.43, ALogP 1.77, HBA 5, HBD 2, PSA 91.67, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
InChIKey: XSVMFMHYUFZWBK-NSHDSACASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 250.34, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-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 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: BCEHBSKCWLPMDN-MGPLVRAMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.32, ALogP 2.18, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIKey: MBUVEWMHONZEQD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.91, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIKey: WIIZWVCIJKGZOK-RKDXNWHRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 323.13, ALogP 0.91, HBA 5, HBD 3, PSA 112.7, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N)cc1
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 235.33, ALogP 1.34, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): CNCC[C@@H](Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChIKey: GOEMGAFJFRBGGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 2.37, HBA 5, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
InChIKey: VHYCDWMUTMEGQY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.45, ALogP 2.37, HBA 5, HBD 2, PSA 59.95, QED 0.58
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.22, ALogP 4.23, HBA 4, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: UVKZSORBKUEBAZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.39, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
InChIKey: KOHIRBRYDXPAMZ-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 405.44, ALogP 2.36, HBA 5, HBD 3, PSA 70.95, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-PJHHCJLFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-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 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CN1CCN2c3ncccc3Cc3ccccc3C2C1
InChIKey: RONZAEMNMFQXRA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.48, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: DDLIGBOFAVUZHB-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 325.77, ALogP 4.32, HBA 3, HBD 0, PSA 30.18, QED 0.65
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
InChIKey: GUJRSXAPGDDABA-NSHDSACASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: BRUQQQPBMZOVGD-XFKAJCMBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at MOR in Wistar rat brain membranes after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 315.37, ALogP 1.05, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta E305A mutant expressed in HEK293T cells co-expressing ERE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): NC12CC3CC(CC(C3)C1)C2
InChIKey: DKNWSYNQZKUICI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12
InChIKey: QSLMDECMDJKHMQ-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 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-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 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCO
InChIKey: VAOCPAMSLUNLGC-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 171.16, ALogP 0.09, HBA 5, HBD 1, PSA 81.19, QED 0.52
Compound (SMILES): CNCCCC1c2ccccc2C=Cc2ccccc21
InChIKey: BWPIARFWQZKAIA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 263.38, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChIKey: JURKNVYFZMSNLP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.4, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): S=P(N1CC1)(N1CC1)N1CC1
InChIKey: FOCVUCIESVLUNU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 189.22, ALogP 0.16, HBA 1, HBD 0, PSA 9.03, QED 0.46
Compound (SMILES): CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.84, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1
InChIKey: ATQMRMGXINTJHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 859.31 nM (pChEMBL 6.070000171661377)
Descriptors: MW 520.63, ALogP 5.58, HBA 6, HBD 0, PSA 71.7, QED 0.35
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: TYZROVQLWOKYKF-ZDUSSCGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.35, ALogP 1.12, HBA 5, HBD 1, PSA 71.11, QED 0.89
Compound (SMILES): C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: HOOSGZJRQIVJSZ-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 352.45, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
InChIKey: PHLBKPHSAVXXEF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.87, ALogP 2.36, HBA 6, HBD 0, PSA 45.78, QED 0.69
Compound (SMILES): CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChIKey: NNYBQONXHNTVIJ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 287.36, ALogP 3.38, HBA 2, HBD 2, PSA 62.32, QED 0.91
Compound (SMILES): CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIKey: VRBKIVRKKCLPHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.02, ALogP 3.55, HBA 7, HBD 0, PSA 55.53, QED 0.45
Compound (SMILES): c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: WJCNZQLZVWNLKY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 201.25, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O
InChIKey: BZMKNPGKXJAIDV-VAWYXSNFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.56, ALogP 5.8, HBA 4, HBD 2, PSA 79.29, QED 0.55
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: UCQSBGOFELXYIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8SPZ1
Assay: Binding affinity at monkey GnRH receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 667.74, ALogP 6.52, HBA 8, HBD 2, PSA 97.6, QED 0.16
Compound (SMILES): CCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JOLJIIDDOBNFHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.42, ALogP 3.22, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
InChIKey: OZGNYLLQHRPOBR-DHZHZOJOSA-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 287.41, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIKey: MFZWMTSUNYWVBU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 23017.6 nM (pChEMBL 4.639999866485596)
Descriptors: MW 356.49, ALogP 3.66, HBA 5, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2)n1C
InChIKey: VEQOALNAAJBPNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP 1.48, HBA 3, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: FJIKWRGCXUCUIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.19, ALogP 3.13, HBA 3, HBD 1, PSA 52.9, QED 0.87
Compound (SMILES): CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 0.19, HBA 7, HBD 0, PSA 78.89, QED 0.73
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2919.5 nM (pChEMBL 5.539999961853027)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10404 nM (pChEMBL 4.980000019073486)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.43, ALogP 1.77, HBA 5, HBD 2, PSA 91.67, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
InChIKey: XSVMFMHYUFZWBK-NSHDSACASA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: In vitro inhibitory concentration against butyrylcholinesterase was determined using rat serum homogenate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 250.34, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.82