lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O.CC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)NC(=O)N1
InChIKey: STSYQZGDQZNDAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.44, ALogP 3.81, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: YEXSIMIVIJXAIC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.93, ALogP 4.88, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCCc1ccc(Cl)cc1
InChIKey: DYOYFYWEPMCPSI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 497, ALogP 2.62, HBA 6, HBD 2, PSA 102.2, QED 0.48
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)c1
InChIKey: PMZNCHJCXKHXBG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.29, ALogP 4.95, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CCCCOC(=O)n1c(=O)oc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: ZORULYQIBKFPSA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.44, ALogP 2.55, HBA 7, HBD 0, PSA 98.82, QED 0.74
Compound (SMILES): CN=C(S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIKey: IUOUWXVONQXGMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.44, ALogP 3.15, HBA 5, HBD 2, PSA 56.65, QED 0.47
Compound (SMILES): CC(C)N1CCN(Cc2cccc3nonc23)CC1CCO
InChIKey: VHWBCWSGVRHVST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.39, ALogP 1.5, HBA 6, HBD 1, PSA 65.63, QED 0.9
Compound (SMILES): O=C(O)c1coc2ccccc12
InChIKey: BENJFDPHDCGUAQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 162.14, ALogP 2.13, HBA 2, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCn3c2nc2ccccc23)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: JDHSNFFAFIVSRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.55, ALogP 2.93, HBA 6, HBD 1, PSA 104.19, QED 0.49
Compound (SMILES): O=C(O)C(=O)O.OC(Cn1cnnc1)c1ccccc1
InChIKey: NFFRURCHKSPADQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 189.22, ALogP 1.01, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CC(CC(=O)NCCc1ccc(F)cc1)c1ccccc1
InChIKey: NWYAKFKDBRUKBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.36, ALogP 3.68, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: FVBHPTWWMGHESB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.28, ALogP 3.45, HBA 3, HBD 3, PSA 99.26, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1ccco1
InChIKey: OQXWYEIXTWDOGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.8, ALogP 3.06, HBA 6, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): CCCCCCCOc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: IWYGDRLKYNYTDM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.4, ALogP 4.65, HBA 4, HBD 0, PSA 48.42, QED 0.38
Compound (SMILES): Cc1cc2cc(CCNC(=O)C(C)C)c(O)nc2cc1C
InChIKey: FBYHHMOVXZZCKZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.38, ALogP 2.87, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)c(OC)c1
InChIKey: DPJKQXOZVCXFDX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.53, ALogP 4.56, HBA 6, HBD 2, PSA 97.75, QED 0.51
Compound (SMILES): CC(=O)NCCc1nc2ccccc2[nH]1
InChIKey: VYTQKASBEONUKH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 203.24, ALogP 1.24, HBA 2, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1
InChIKey: PEVXRDFALRLARI-FMIVXFBMSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 326.78, ALogP 4.6, HBA 3, HBD 1, PSA 66.03, QED 0.66
Compound (SMILES): Cc1ccsc1/C=C1/SC(N2CC(C)OC(C)C2)=NC1=O
InChIKey: CXSCXXJSWFBCQD-AWNIVKPZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.46, ALogP 3.14, HBA 5, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)c(OC)c1
InChIKey: LVYYLTRYRCQUOE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.51, ALogP 5.18, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1
InChIKey: RCCBBQHLTAYDIE-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.36, ALogP 2.35, HBA 5, HBD 2, PSA 101.93, QED 0.88
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)cc1
InChIKey: SDNRIKGWNYNZSR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.48, ALogP 3.49, HBA 5, HBD 1, PSA 64.36, QED 0.82
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1c(-c2ccc(F)cc2)noc1=O
InChIKey: ZCAIUYMXYKDESJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.76, ALogP 3.24, HBA 5, HBD 1, PSA 77.13, QED 0.77
Compound (SMILES): COCCN=C(S)N(Cc1c(C)noc1C)c1ccccc1
InChIKey: BJVFDUIGIZZHPX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.43, ALogP 3.23, HBA 4, HBD 1, PSA 50.86, QED 0.38
Compound (SMILES): Brc1ccccc1C1NC(c2ccccc2)=NO1
InChIKey: WRHPNBSQUJFECI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.16, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C1(NCC3)C(=O)Nc2ccccc21
InChIKey: WMAYESUWLHFVIV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.36, ALogP 2.52, HBA 3, HBD 3, PSA 66.15, QED 0.65
Compound (SMILES): CCc1cccc(NC(=O)NC(=O)Cn2nnc(C(=O)OC)c2C(=O)OC)c1
InChIKey: IUUGMYLEEHGSQI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.37, ALogP 0.76, HBA 9, HBD 2, PSA 141.51, QED 0.69
Compound (SMILES): CN(C)c1nc(N)nc(/C(C#N)=C/C2CC3C=CC2C3)n1
InChIKey: WYFBVYZBLOGOFH-KPKJPENVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.35, ALogP 1.64, HBA 6, HBD 1, PSA 91.72, QED 0.67
Compound (SMILES): O=C(Nc1cc2c(oc1=O)CCCC2=O)c1cccc(Cl)c1
InChIKey: ACFYFZIDBMZTRV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.73, ALogP 3.06, HBA 4, HBD 1, PSA 76.38, QED 0.92
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1CCc2cc(O)ccc2C(O)C1
InChIKey: RYIXFMHZONNQOV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 1.94, HBA 4, HBD 2, PSA 64.01, QED 0.89
Compound (SMILES): Oc1ccc2c(c1)CCN(C1CCC3(CC1)OCCO3)CC2O
InChIKey: LTIQSZCATDAGAW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.4, ALogP 1.97, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CCN([C@H]1CO[C@H](c3ccccc3)OC1)CC2O
InChIKey: DKUNGJZSUMCVMS-IDAQTIHDSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 2.4, HBA 5, HBD 2, PSA 62.16, QED 0.88
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCc3cc(O)ccc3C(O)C2)CC1
InChIKey: XZQGWQIWLXSEBC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 366.46, ALogP 2.59, HBA 4, HBD 2, PSA 64.01, QED 0.86
Compound (SMILES): Oc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3ccccc3)CC1)CC2O
InChIKey: GUYOIYKANZNIKE-RYKNDIGVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells assessed as inhibition of (S)-glutamate/glycine-stimulated excitotoxicity treated 30 mins before (S)-glutamate/glycine challenge measured after 4 hrs by LDH release assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.46, ALogP 4.01, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CCN([C@H]1CC[C@H](c3ccccc3)CC1)CC2O
InChIKey: GUYOIYKANZNIKE-NRCGHCQOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.46, ALogP 4.01, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): O=C(CCCN1CCc2cc(O)ccc2C(O)C1)c1ccc(F)cc1
InChIKey: LEBXQVNFNPRKSC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 343.4, ALogP 3.09, HBA 4, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): OC1CN(CCCCc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: IVXXSCFPBJLDFZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 401.55, ALogP 5.18, HBA 3, HBD 1, PSA 32.7, QED 0.53
Compound (SMILES): OC1CN(CCCOc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: MUPLYZRZMPPYMK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 403.52, ALogP 4.63, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): OC1CN(CCCSc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: CYABDBONZXVBIX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.59, ALogP 5.34, HBA 4, HBD 1, PSA 32.7, QED 0.39
Compound (SMILES): O=S(=O)(CCCN1CCc2cc(OCc3ccccc3)ccc2C(O)C1)c1ccccc1
InChIKey: RXYNBVIFAUSQCS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.59, ALogP 4.02, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CC1(C)COC(CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)(c2ccc(C(C)(C)C)cc2)OC1
InChIKey: ZLRSPZURKJYEMQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 557.78, ALogP 7.16, HBA 5, HBD 1, PSA 51.16, QED 0.32
Compound (SMILES): COc1ccc(C2(CCCN3CCc4cc(OCc5ccccc5)ccc4C(O)C3)OCC(C)(C)CO2)cc1
InChIKey: YACCVVUNICRPSW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 531.69, ALogP 5.87, HBA 6, HBD 1, PSA 60.39, QED 0.37
Compound (SMILES): CC1(C)COC(CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)(c2ccc(F)cc2)OC1
InChIKey: KGQQZJWWWKYPSC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.66, ALogP 6, HBA 5, HBD 1, PSA 51.16, QED 0.4
Compound (SMILES): OC1CN(Cc2cccc(-c3ccccc3)c2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: FYYPECHDWYQIST-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.57, ALogP 6.02, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1CCc2cc(OCc3ccccc3)ccc2C(O)C1
InChIKey: QFASDCSWFAYCSH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 430.55, ALogP 3.82, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): OC1CN(C2CCC3(CC2)OCCO3)CCc2cc(OCc3ccccc3)ccc21
InChIKey: GFHXCYICQJUPOX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.53, ALogP 3.84, HBA 5, HBD 1, PSA 51.16, QED 0.83
Compound (SMILES): OC1CN(C2COC(c3ccccc3)OC2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: UVDMQAIODUGIPH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 431.53, ALogP 4.27, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCc3cc(OCc4ccccc4)ccc3C(O)C2)CC1
InChIKey: NTNDZKMDIGCVDQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.59, ALogP 4.46, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)C2CC2)c1OC
InChIKey: AEGOBAOSTAGKEJ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.49, ALogP 3.7, HBA 5, HBD 1, PSA 81.01, QED 0.72
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIKey: HQXKNHQWCAXRDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to thyroid receptor beta
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.44, ALogP 3.77, HBA 6, HBD 2, PSA 97.21, QED 0.5
Compound (SMILES): COc1cc(C(NC(=O)N[C@@H](CCCCNC(=O)c2ccc(I)cc2)C(=O)O)C(=O)O)ccc1O
InChIKey: SFZQIYDHDCWNKU-UCFFOFKASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 599.38, ALogP 2.48, HBA 6, HBD 6, PSA 174.29, QED 0.16
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1ccco1)C(=O)O
InChIKey: XDHPABCLBICMJM-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 557.34, ALogP 2.23, HBA 5, HBD 5, PSA 157.97, QED 0.2
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](CC1CO1)C(=O)O
InChIKey: JIMADGCYCYENTN-FGRDXJNISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 533.32, ALogP 1.19, HBA 5, HBD 5, PSA 157.36, QED 0.15
Compound (SMILES): N#CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: CCNPJCBNWINUMF-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 516.29, ALogP 1.31, HBA 5, HBD 5, PSA 168.62, QED 0.22
Compound (SMILES): CCc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: QOEJKJWIERPKMF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.66, ALogP 4.97, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): C=Cc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: JEBWUGHHPFDUQJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.64, ALogP 5.05, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): C#Cc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O
InChIKey: FVAUGZWKAVTTDW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.55, ALogP 3.73, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1cccs1)C(=O)O
InChIKey: JNZMWLDZTWGOLG-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 573.41, ALogP 2.7, HBA 5, HBD 5, PSA 144.83, QED 0.2
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@H](Cc1ccco1)C(=O)O
InChIKey: XDHPABCLBICMJM-DLBZAZTESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 557.34, ALogP 2.23, HBA 5, HBD 5, PSA 157.97, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(C#N)c2)cc1
InChIKey: GAFFQNLNDUKVJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 429.61, ALogP 4.28, HBA 4, HBD 2, PSA 81.99, QED 0.64
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@H](Cc1cccs1)C(=O)O
InChIKey: JNZMWLDZTWGOLG-DLBZAZTESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 573.41, ALogP 2.7, HBA 5, HBD 5, PSA 144.83, QED 0.2
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1cscn1)C(=O)O
InChIKey: KSSHCMIDMVYZLE-HOTGVXAUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 574.4, ALogP 2.1, HBA 6, HBD 5, PSA 157.72, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIKey: WJKWETUNXPJMOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.6, ALogP 4.31, HBA 5, HBD 2, PSA 101.34, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(C(=O)O)c2)cc1
InChIKey: ANMKPHOCPUVRHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.61, ALogP 4.1, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): NC(=O)C[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: QJZQCOWNUCHCTK-STQMWFEESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 534.31, ALogP 0.27, HBA 5, HBD 6, PSA 187.92, QED 0.16
Compound (SMILES): COC(=O)c1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: MRHVTPYHHVRCMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 462.64, ALogP 4.19, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1ccncc1)C(=O)O
InChIKey: AHYKHJQLXJPPOS-ROUUACIJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 568.37, ALogP 2.03, HBA 5, HBD 5, PSA 157.72, QED 0.19
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1cccnc1)C(=O)O
InChIKey: VDBPIBGLRHZXOG-ROUUACIJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 568.37, ALogP 2.03, HBA 5, HBD 5, PSA 157.72, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: BSGWCSGMXAVYRT-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 304.3, ALogP 0.1, HBA 4, HBD 5, PSA 153.03, QED 0.4
Compound (SMILES): CC(=O)c1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: PPUJMPCFWRCIFX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.64, ALogP 4.61, HBA 4, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): Cc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)cc(C)c1NS(C)(=O)=O
InChIKey: GFVNXBREXSQUAD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.66, ALogP 5.02, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2cc(F)c(NS(C)(=O)=O)c(C3CC3)c2)cc1
InChIKey: XLBVIVMSGWHOQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 462.66, ALogP 5.42, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(CCC(=O)NCc2cc(F)c(NS(C)(=O)=O)c(C3CC3)c2)cc1
InChIKey: REJIDSXZEBXRNG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.59, ALogP 4.62, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): Cc1c(C)c2c(c(CO[N+](=O)[O-])c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: IAPWODIZOMEHPJ-UHFFFAOYSA-N
Target: Alpha-tocopherol transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P49638
Assay: Displacement of NBD-Toc from human recombinant alphaTTP
Measurement: Kd = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 491.71, ALogP 8.24, HBA 5, HBD 1, PSA 81.83, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: UTJFIPFNFXVPDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.59, ALogP 4.54, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIKey: MYDAHVLZPZRGIL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 439.05, ALogP 5.06, HBA 3, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): C[C@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)C1
InChIKey: SALSRQVDZRKOPL-SZHLLGMXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 503.98, ALogP 4.36, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3ccc4cc(Cl)ccc4n3)sc2C1
InChIKey: NBYHGOPTYAMMNR-XWFZLUIHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 555.1, ALogP 3.12, HBA 7, HBD 2, PSA 107.53, QED 0.5
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3ccc4cc(Cl)ccc4c3)sc2C1
InChIKey: BLIHXFNPRDSWKB-IEIRFRATSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 554.12, ALogP 3.72, HBA 6, HBD 2, PSA 94.64, QED 0.5
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cnc4cc(Cl)ccc4c3)sc2C1
InChIKey: NKXJYUGBJUKWKU-XWFZLUIHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 555.1, ALogP 3.12, HBA 7, HBD 2, PSA 107.53, QED 0.5
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C3=Cc4ccc(Cl)cc4OC3)sc2C1
InChIKey: BRGHULUVIQNSDA-NBHGPNQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 558.1, ALogP 2.73, HBA 7, HBD 2, PSA 103.87, QED 0.59
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc(=O)c4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: NFTHBHJSBBKFKQ-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 571.1, ALogP 2.41, HBA 7, HBD 3, PSA 127.5, QED 0.43
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)n1
InChIKey: QIWHQQDKCXSHTL-HKWRFOASSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 534.49, ALogP 4.38, HBA 5, HBD 2, PSA 87.46, QED 0.38
Compound (SMILES): C[C@@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)C1
InChIKey: SALSRQVDZRKOPL-VKZJTJHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 503.98, ALogP 4.36, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3ncc4cc(Cl)ccc4n3)sc2C1
InChIKey: CYEYXDKPFTXXAG-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 556.09, ALogP 2.51, HBA 8, HBD 2, PSA 120.42, QED 0.5
Compound (SMILES): C[C@@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)C1
InChIKey: WACXYFAARRFXRL-VKZJTJHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.53, ALogP 4.73, HBA 4, HBD 2, PSA 72.88, QED 0.43
Compound (SMILES): C[C@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(C(F)(F)F)c2)C1
InChIKey: WACXYFAARRFXRL-SZHLLGMXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.53, ALogP 4.73, HBA 4, HBD 2, PSA 72.88, QED 0.43
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4[nH]c3=O)sc2C1
InChIKey: RQALTJZKSUBDKY-UQASEVPWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 571.1, ALogP 2.41, HBA 7, HBD 3, PSA 127.5, QED 0.43
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4nn3)sc2C1
InChIKey: PNQXOEXOFLZKCD-RIFZZMRRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 556.09, ALogP 2.51, HBA 8, HBD 2, PSA 120.42, QED 0.5
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1
InChIKey: XSJTYAFJNMRVBR-NBHGPNQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 555.1, ALogP 3.12, HBA 7, HBD 2, PSA 107.53, QED 0.5
Compound (SMILES): C[C@@H](C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JUWDJSMVABCRNF-YJBOKZPZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.41, ALogP 2.55, HBA 4, HBD 2, PSA 91.22, QED 0.8
Compound (SMILES): c1ccc2c(c1)sc1c(N3CCNCC3)ncnc12
InChIKey: JOFBZGHZPWRQTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 270.36, ALogP 2.25, HBA 5, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): Clc1ccccc1O[C@H]1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Clc1nc(N2CCNCC2)c2c3c(sc2n1)CCCC3
InChIKey: NWAQKKDGNVNPDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity against human 5HT2C receptor by FLIPR assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.84, ALogP 2.63, HBA 5, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): Fc1ccc(F)c(CO[C@H]2CCc3ccc(N4CCNCC4)nc32)c1
InChIKey: PUSWEWCVDWRQPZ-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 345.39, ALogP 2.97, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): c1ccc2c(N3CCNCC3)nccc2c1
InChIKey: IDFYLSABDUMICK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity against human 5HT2C receptor by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): c1cc2sccc2c(N2CCNCC2)n1
InChIKey: RVGRTFBJOXMFAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 219.31, ALogP 1.71, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)CCc1ccccc1
InChIKey: MEESNWIPVLGWFL-VWLOTQADSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.55, ALogP 3.92, HBA 5, HBD 1, PSA 85.67, QED 0.28
Compound (SMILES): Cn1cnc2nc(OCc3ccccc3)nc(N3CCNCC3)c21
InChIKey: CQLUNQZNLNUYHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity against human 5HT2C receptor by FLIPR assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 324.39, ALogP 1.35, HBA 7, HBD 1, PSA 68.1, QED 0.78
Compound (SMILES): Clc1ccccc1O[C@@H]1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): C[C@@H]1CNCCN1c1ccc2c(n1)[C@@H](OCc1cc(F)ccc1F)CC2
InChIKey: YNTPOJIODZIOEU-ACJLOTCBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.42, ALogP 3.36, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Clc1cccc(COc2nc(N3CCNCC3)nc3sccc23)c1
InChIKey: GNAZTBFTLGYSPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.87, ALogP 3.33, HBA 6, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): Brc1cn2ccnc2c(N2CCNCC2)n1
InChIKey: XNILOZDQMHSDIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 282.15, ALogP 0.9, HBA 5, HBD 1, PSA 45.46, QED 0.84
Compound (SMILES): C[C@@H]1CNCCN1c1ccc2c(n1)[C@@H](Oc1ccccc1Cl)CC2
InChIKey: MWHSRYBROGTQTJ-DYVFJYSZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human 5HT2C receptor expressed in mouse 3T3 cells by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92