lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(S)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: UBFGBNPTIDPPMR-LHHJGKSTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 247.25, ALogP 2.49, HBA 2, HBD 3, PSA 48.24, QED 0.32
Compound (SMILES): COC(=O)c1ccc(Cn2c(O)c(/N=N/C(=N)S)c3ccccc32)o1
InChIKey: HEUOJDPWPMGZFR-VHEBQXMUSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.38, ALogP 3.72, HBA 7, HBD 3, PSA 113.17, QED 0.22
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)cc1)C(=N)N1CCCCCC1
InChIKey: HIZSAVZDDKUQKB-SXXHWBMRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.8, ALogP 3.48, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): COc1ccc(C(=N)/C=C(\O)C(C)(C)C)cc1
InChIKey: WWQSDWVFTTUVGA-DDOSQFGYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.31, ALogP 3.55, HBA 3, HBD 2, PSA 53.31, QED 0.62
Compound (SMILES): N#C/C(=N\Nc1ccc(F)cc1)C(=N)N1CCCCCC1
InChIKey: WQYBDDGWPPVYBG-SXXHWBMRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.34, ALogP 2.97, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): N=C1/C(=N/Nc2cccc(Cl)c2)C(=O)NN1c1ccccc1
InChIKey: JFEQXRSESIUMHS-RUHDWJSOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.75, ALogP 2.64, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): Cc1cccc2c1c(/N=N/C(=N)S)c(O)n2C1OC(CO)C(O)C(O)C1O
InChIKey: LLXCYLPTSFGQEP-VHEBQXMUSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 4563 nM (pChEMBL 5.340000152587891)
Descriptors: MW 396.43, ALogP 0.58, HBA 9, HBD 7, PSA 163.88, QED 0.17
Compound (SMILES): N#C/C(=N\Nc1ccccc1F)C(=N)N1CCCCC1
InChIKey: AHRNUYWGTKTFEV-QFVQXBGYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.31, ALogP 2.58, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CC1CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32
InChIKey: LHIMHWGGFSPKNN-ISLYRVAYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.4, ALogP 4.54, HBA 4, HBD 3, PSA 73.73, QED 0.31
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32
InChIKey: MYFRLZPLVLTIKG-ISLYRVAYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.39, ALogP 4.45, HBA 4, HBD 3, PSA 73.73, QED 0.31
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1
InChIKey: DXVAKFMLUVWDMR-PCLIKHOPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.64, ALogP 5.02, HBA 7, HBD 2, PSA 94.85, QED 0.17
Compound (SMILES): Cl.N=C(N)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIKey: ASRSOVLIUYPMER-WPDLWGESSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 282.1, ALogP 2.61, HBA 3, HBD 4, PSA 110.61, QED 0.37
Compound (SMILES): CCCSC(=N)N/N=C/c1ccccc1O
InChIKey: QJGMILPVXAJMAR-MDWZMJQESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.33, ALogP 2.39, HBA 4, HBD 3, PSA 68.47, QED 0.43
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1
InChIKey: IOGIBCUQJOCULX-LVMDTKJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.35, ALogP 2.45, HBA 5, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): CCCCSC(=N)N/N=C/c1ccccc1O
InChIKey: HUKIZSUOJDBGTC-NTEUORMPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.35, ALogP 2.78, HBA 4, HBD 3, PSA 68.47, QED 0.33
Compound (SMILES): CCN(CC)C(=N)/C(C#N)=N/Nc1ccccc1
InChIKey: XHKGNGBBOJVQME-FWILJLHHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 243.31, ALogP 2.3, HBA 4, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCCC2)cc1
InChIKey: QYMPACHMHMQLTD-ALKJHRAUSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 283.38, ALogP 3.14, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1
InChIKey: NCZUJHJGYMBGJG-LPYMAVHISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 2, PSA 94.85, QED 0.3
Compound (SMILES): COc1cc2c3c(c1)c(/N=N/C(=N)S)c(O)n3C(C)(C)C=C2C
InChIKey: NMPRKKRYIYTRDX-VHEBQXMUSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.41, ALogP 4.46, HBA 5, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): Cc1ccc(N/N=C2/C(=N)N(c3ccccc3)NC2=O)cc1
InChIKey: DUIGWGVHCRFIQF-YNRUJBALSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.33, ALogP 2.29, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)N2CCOCC2)cc1
InChIKey: XRQORULPOMYQFG-BLOLUTEISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.32, ALogP 1.6, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCOCC1
InChIKey: VWRFFODMCGNFPU-FWILJLHHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.29, ALogP 1.2, HBA 7, HBD 2, PSA 127.64, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(O)c(/N=N/C(=N)S)c3ccccc32)c1
InChIKey: AAXGRFUUGZCICR-QURGRASLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.43, ALogP 4.24, HBA 5, HBD 4, PSA 102.83, QED 0.24
Compound (SMILES): N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.O=[N+]([O-])O
InChIKey: NJPGMPJVUNDDCJ-WUBZALIBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.39, ALogP 2.42, HBA 5, HBD 3, PSA 92.08, QED 0.39
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YGTWHYDKFQWMCH-DJKKODMXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): CCO/C(O)=C(/C(=N)NC(=O)Nc1ccccc1)C(C)=O
InChIKey: DTCPVHBSNWYAIO-ACCUITESSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.31, ALogP 2.18, HBA 5, HBD 4, PSA 111.51, QED 0.29
Compound (SMILES): Br.N=c1scc(-c2ccccc2)n1/N=C/c1ccco1
InChIKey: SMIOUIMXEJUVIN-PZKBXWDHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.33, ALogP 3.17, HBA 5, HBD 1, PSA 54.28, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(/N=C2\C(=S)N(c3ccc(C(=O)OCC)cc3)C(=N)N2/N=C/c2ccccc2)cc1
InChIKey: PPWWMEHILXUKFM-LCAPISIRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 527.61, ALogP 5.19, HBA 8, HBD 1, PSA 107.65, QED 0.24
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3c(C)ccc1c32
InChIKey: VFGNCQWEYISYNG-VHEBQXMUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.41, ALogP 4.76, HBA 4, HBD 3, PSA 73.73, QED 0.3
Compound (SMILES): N#C/C(=N\Nc1ccc(F)cc1)C(=N)N1CCCCC1
InChIKey: WWBSPSFJRHDQLC-QFVQXBGYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.32, ALogP 2.58, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CSC(=N)N/N=C/c1ccc([N+](=O)[O-])cc1.I
InChIKey: NHMBMMPUEUHRQI-ICSBZGNSSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 238.27, ALogP 1.82, HBA 5, HBD 2, PSA 91.38, QED 0.36
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: TUWASWOKSINXMU-VCHYOVAHSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 268.32, ALogP 2.08, HBA 3, HBD 3, PSA 83.49, QED 0.44
Compound (SMILES): CCN(CC)C(=N)/C(C#N)=N/Nc1ccc(C)cc1
InChIKey: MWAVANUKKAQYMB-BLOLUTEISA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 257.34, ALogP 2.61, HBA 4, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): N#C/C(=N\Nc1ccc(Br)cc1)C(=N)N1CCOCC1
InChIKey: RZHVRHKZJWVBON-JAYOHMJJSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.19, ALogP 2.05, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)N/N=C/c1ccccc1
InChIKey: OPHPDCSXLUQDSP-XJAGPNPVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.31, ALogP 2.68, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): CCSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: HNCKBYKZWDVOKJ-NTUHNPAUSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 237.33, ALogP 2.31, HBA 4, HBD 3, PSA 68.47, QED 0.43
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1
InChIKey: SIEYPLBBVFUPJU-LVMDTKJSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.35, ALogP 2.75, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CCCSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: ZYSQXIWWMCFWQT-RIYZIHGNSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.35, ALogP 2.7, HBA 4, HBD 3, PSA 68.47, QED 0.44
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cc(C)cc1c32
InChIKey: YLYYQECETGLXLP-VHEBQXMUSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.41, ALogP 4.76, HBA 4, HBD 3, PSA 73.73, QED 0.3
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(=N)N1CCCCC1
InChIKey: VHUJLKRWQVDTSN-BLOLUTEISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.32, ALogP 2.44, HBA 4, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CCCOC(=O)/C(C(=N)NCc1ccccc1)=C(/O)OCCC
InChIKey: JSFLKVPIMOJFEW-PEZBUJJGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.39, ALogP 2.9, HBA 5, HBD 3, PSA 91.64, QED 0.21
Compound (SMILES): CC(C)CC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIKey: MULWIEXWDNEWGW-SILNSSARSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.44, ALogP 4.07, HBA 5, HBD 2, PSA 110.08, QED 0.38
Compound (SMILES): N#C/C(=N\Nc1cccc(F)c1)C(=N)N1CCCCCC1
InChIKey: TXVKMIKESSPRPB-SXXHWBMRSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 287.34, ALogP 2.97, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): COc1ccc(/C(O)=C/C(=N)C(F)(F)F)c(O)c1
InChIKey: KXNGZJXCLPJRTB-XTVQSVGYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.2, ALogP 2.88, HBA 4, HBD 3, PSA 73.54, QED 0.58
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)cc1C
InChIKey: LGNUZGQUAFZFKS-XNTDXEJSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)c(C)c1
InChIKey: LBIBVRVLWYKSPV-XNTDXEJSSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): N=C(N)N/N=C/c1ccc(N2CCOCC2)cc1.O=[N+]([O-])O
InChIKey: QLCDCJUPUOAAIE-NSPIFIKESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.3, ALogP 0.34, HBA 4, HBD 3, PSA 86.73, QED 0.41
Compound (SMILES): N=C(N/N=C/c1ccnc2ccccc12)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: BOLKLTVHHLWMQK-BRJLIKDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.36, ALogP 3.92, HBA 6, HBD 2, PSA 98.51, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
InChIKey: OULVEDCESLJVTF-JIJFFJHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonistic activity in the Opioid receptor kappa 1-mediated [35S]GTP-gamma-S, binding assay against 50 nM U-50,488
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1332.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FADLVCDNYZFOEO-USWYQPAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonistic activity in the Opioid receptor kappa 1-mediated [35S]GTP-gamma-S, binding assay against 50 nM U-50,488
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1460.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SKMWAJVFHBLZHW-CXWHUAPYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonistic activity in the Opioid receptor kappa 1 -mediated [35S]GTP-gamma-S, binding assay against 50 nM U-50,488
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1063.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VEKYYGRFMXUUCB-RBSCJUJGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonistic activity in the Opioid receptor kappa 1-mediated [35S]GTP-gamma-S, binding assay against 50 nM U-50,488
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1444.76
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: JMJJWZFCOWFIBU-AHLUYVAJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of radiolabeled CGRPalpha from human CGRP receptor
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 3789.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC(NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NAIRFOQGLNOTNA-RLVFPQNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for binding affinity towards kappa opioid receptor in guinea pig cerebellar membrane using [3H]bremazocine
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1614.07
Compound (SMILES): CNC(=O)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: YUHAAKMAZYVMDB-RPYYGCMMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1129.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NN[C@H]2Cc3ccc(O)cc3NC2=O)CC(=O)N[C@H](C(=O)NN[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IURJLDFCJBKSNA-KDBOLTFKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1528.61
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NN[C@H]2Cc3ccc(O)cc3NC2=O)CC(=O)N[C@H](C(=O)NN[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IURJLDFCJBKSNA-HHKYUDBSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1528.61
Compound (SMILES): CC[C@H](C)N(CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN
InChIKey: KNEWTNBHAKVQEX-YBEDAUBBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 760.98, ALogP 0.72, HBA 10, HBD 8, PSA 263.51, QED 0.07
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: WKARXRIKHNCPRX-BSWNYEMISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1599.9
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HUGAAIZUHOUHDU-RAMIDPDESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 4.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1509.78
Compound (SMILES): C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XXUOOQREUFQRJA-GHKDZDAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against Q165A mutant NK1 receptor expressed in CHO cells, using [125]SP as radioligand
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1674.9
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N(C)[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: JLVYGABEEQULEF-BAVZVXLKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)N(C)C1=O
InChIKey: MSWFNPUZJAYOBL-WWAIVDATSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
InChIKey: BOHSAABACOZNKD-HHBRSWSWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1166.83
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: PDOUJSYSARKFTN-PIUBAMQRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1163.82
Compound (SMILES): CN[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC1=O
InChIKey: RBIZCBUWXBSJIE-BTGDNJPVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1177.85
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CSSC[C@H](N(C)C(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@H](C)O)C(=O)N1
InChIKey: SKFKNQHPGPNIOI-CMVVUTCKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1157.43
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: ZGBQWTWDBMDEHO-LDXNCXQMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1C
InChIKey: OZWIJOUQWBWOHR-WWAIVDATSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: YJWANTNZRKLFSZ-SCMDRVECSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1191.88
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: RENOENXJSIVTHJ-BAVZVXLKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: AOPLAOVEFIRXSX-HESZJGRPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cccnc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
InChIKey: GJVAKQGAMVAOPF-BNUPHMBQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1133.37
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
InChIKey: CAOPMDVFFKIBHG-WKHKIOIGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1182.44
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)C(N)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: QWYIBKNSFVTYCY-KBWUYKBHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1121.74
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@@H](N)CCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: QPOBLZWCQGCTGO-KWEFLOHWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1135.77
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H](N(C)C(=O)C(N)Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(c1ccccc1)c1ccccc1
InChIKey: YAYWDFOWCWBWEH-OYYDMNGWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1217.92
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JJHMASGARAAWFO-MQDBWYGVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 897.04, ALogP 2.12, HBA 9, HBD 9, PSA 282.22, QED 0.04
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WCFGKLIUCGTZLO-NXBWRCJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1026.21
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: UIOTYQRSDYPTNC-QJCLFNHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1054.27
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: CLIPIZUAVXBONL-CWRNHFHWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1042.21
Compound (SMILES): NCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RMXYSWNIIUMPEL-NXBWRCJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1041.23
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: NYBROGHBIFFJKW-NXBWRCJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1070.22
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: VPZGCHVXNDFFEJ-QJCLFNHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1111.32
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: TYMAZOPJSZRWRR-QJCLFNHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 1429 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1069.28
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: CWXIBRHYIKQLIU-MRNVWEPHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1028.18
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: DCYBXBMLQQZOBV-MRNVWEPHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1055.21
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: DBDCVIJOJQHAFP-IFLLZMBLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1127.32
Compound (SMILES): NC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZJSRHLGOCGENRV-MRNVWEPHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1027.2
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JQIGKWPBAVTXQL-ZTYVOHGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1104.28
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: BPXZNGQIOFMRNZ-POFDKVPJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1040.24
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: QQVNHMXKGQXUHF-ZTYVOHGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1088.28
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: CPJUVXWWADNXOK-PEAOEFARSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1094.31
Compound (SMILES): CC(C)C[C@H](N)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-FIQHERPVSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against cytosolic Aminopeptidase P from human heart.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-USZNOCQGSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against cytosolic Aminopeptidase P from human heart.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46