lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2c(c1)C[C@]1(CCCCN3C(=O)c4ccccc4C3=O)OC3=C(C(=O)OC4(CCCCC4)C3)[C@H]2O1
InChIKey: VNJPKMQGWKJUFF-QVWWMRLHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 538.6, ALogP 5.27, HBA 7, HBD 0, PSA 105.93, QED 0.29
Compound (SMILES): COC(=O)CC1[C@@]2(C)C[C@@]34OC5(C)OC6(CC[C@@]7(C)C(c8ccoc8)OC(=O)C(C(C)=O)C7[C@]6(O5)C(O)[C@@]3(O)C2O)[C@]14C
InChIKey: MVCTZFHJLZXUQP-DUPJCITESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 602.63, ALogP 1.54, HBA 12, HBD 3, PSA 171.19, QED 0.34
Compound (SMILES): CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@H](C[C@@H]23)[C@@H]14
InChIKey: HKQZUYOVMYOFIT-YIUNKKSZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.53, ALogP 1.25, HBA 5, HBD 3, PSA 73.16, QED 0.68
Compound (SMILES): Cl.Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: JOJPJLHRMGPDPV-LZQROVCBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@](c3ccsc3)(Cc3cc(OC)c(OC)cc31)O2
InChIKey: YGLPZRAMCIBEON-ZCYQVOJMSA-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 453.56, ALogP 4.94, HBA 7, HBD 0, PSA 58.92, QED 0.53
Compound (SMILES): N#Cc1ccc2c(c1)C[C@]1(CCCCN3C(=O)c4ccccc4C3=O)Oc3c(c(=O)oc4ccccc34)[C@H]2O1
InChIKey: VHEVYICXOUENON-HVNZXBJASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 518.53, ALogP 4.88, HBA 7, HBD 0, PSA 109.84, QED 0.21
Compound (SMILES): O=c1oc2ccccc2c2c1[C@H]1O[C@](c3ccsc3)(Cc3c1ccc1ccccc31)O2
InChIKey: WSZOLPLBXAYCET-JYFHCDHNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.48, ALogP 5.92, HBA 5, HBD 0, PSA 48.67, QED 0.31
Compound (SMILES): CCN1C[C@@]2(C)CC[C@@H](OC)[C@@]34C2C(O)[C@]2(OCO[C@]25CC(OC)C2C[C@@]3(O)C5C2O)C14
InChIKey: IHIZUKZPJAEJDO-JSNRZVOZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.56, ALogP 0.13, HBA 8, HBD 3, PSA 100.85, QED 0.56
Compound (SMILES): O=C1OC2(CCCCC2)CC2=C1[C@H]1O[C@](c3ccsc3)(Cc3c1ccc1ccccc31)O2
InChIKey: MQUHPJPRVXVQON-IGKIAQTJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.55, ALogP 6.3, HBA 5, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)c2c(c4ccccc4oc2=O)O3)cc1
InChIKey: VPTKUWKFOTWBTN-BDYUSTAISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.47, ALogP 4.73, HBA 7, HBD 0, PSA 76.36, QED 0.41
Compound (SMILES): COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)C2=C(CC(C)(C)CC2=O)O3)cc1
InChIKey: WGYLETLZQPCYTG-AHWVRZQESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.5, ALogP 4.85, HBA 6, HBD 0, PSA 63.22, QED 0.68
Compound (SMILES): COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)c2c(cc(C)n(Cc4ccccc4)c2=O)O3)cc1
InChIKey: MHGVGRBVTVGPPC-SMCANUKXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 511.57, ALogP 5.14, HBA 7, HBD 0, PSA 68.15, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C(C(=O)OC)C3C(=O)OC
InChIKey: WHLBJYJRCRPTSP-JFPLJSMKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 578.57, ALogP 1.71, HBA 11, HBD 0, PSA 137.98, QED 0.27
Compound (SMILES): CCCC[C@]12Cc3cc(OC)c(OC)cc3[C@H](O1)C1=C(CC3(CCCCC3)OC1=O)O2
InChIKey: VXEPLFJKOYPCRT-WIOPSUGQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.53, ALogP 5.14, HBA 6, HBD 0, PSA 63.22, QED 0.61
Compound (SMILES): C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O
InChIKey: JDUWHZOLEDOQSR-JKPSMKLGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 634.21, ALogP 5.66, HBA 6, HBD 4, PSA 107.47, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](c3ccsc3)(C2)OC2=C1C(=O)OC1(CCCCC1)C2
InChIKey: SOXYVFDHPRDYIA-DHLKQENFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 454.54, ALogP 5.17, HBA 7, HBD 0, PSA 63.22, QED 0.6
Compound (SMILES): COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)C2=C(CC4(CCCCC4)OC2=O)O3)cc1
InChIKey: CNLFSBKUOFGZFE-IGKIAQTJSA-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 443.5, ALogP 4.97, HBA 6, HBD 0, PSA 77.78, QED 0.61
Compound (SMILES): CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@](c3ccc(OC)cc3)(Cc3cc(OC)c(OC)cc31)O2
InChIKey: QJGJMXIQJIFNQM-XCZPVHLTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.56, ALogP 4.89, HBA 7, HBD 0, PSA 68.15, QED 0.48
Compound (SMILES): CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(c3ccccc3oc1=O)O2
InChIKey: WPOAOVKJGTXBLK-REWPJTCUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.41, ALogP 4.61, HBA 5, HBD 0, PSA 72.46, QED 0.63
Compound (SMILES): CCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@]34C5C[C@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@](O)(C13)[C@@H](OC)C24
InChIKey: XLTANAWLDBYGFU-UBKOLVSTSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): CC1CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@@]43C)C2C1C
InChIKey: WCGUUGGRBIKTOS-FQFBITPXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): COC(=O)CC1C(C)(C)C(OC(C)=O)[C@@]2(O)C=C3C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: ODHSWYNEXJIJEI-SLIXBJFQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.6, ALogP 3.7, HBA 9, HBD 1, PSA 129.34, QED 0.35
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C
InChIKey: VRTWBAAJJOHBQU-KMWAZVGDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a JFH-1 by cell based luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 889.02, ALogP 8.61, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)c1nc2ccccc2s1)C1CCC(CN)CC1
InChIKey: FIYUUYNASDJLKW-XXCQUUDUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 561.75, ALogP 3.55, HBA 7, HBD 3, PSA 117.42, QED 0.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CC(=O)NC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N3)cc1
InChIKey: RLPBDPAXQRWPCN-ZIQPJAMOSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1583.86
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCC(=O)NCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N3)cc1
InChIKey: RXTUQLFCSOLLND-IKVDXNGOSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1611.91
Compound (SMILES): OC[C@@H](N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIKey: IXFTUTFRGNVOPW-DEPYFDJDSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 313.35, ALogP -2.11, HBA 7, HBD 7, PSA 133.41, QED 0.33
Compound (SMILES): OC[C@H](N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIKey: IXFTUTFRGNVOPW-SOAFEQHCSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.35, ALogP -2.11, HBA 7, HBD 7, PSA 133.41, QED 0.33
Compound (SMILES): OC[C@@]1(O)C[C@H](NC[C@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JXMMSBGBIKHJSP-UQGHGMQMSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 313.35, ALogP -2.11, HBA 7, HBD 7, PSA 133.41, QED 0.33
Compound (SMILES): OC[C@@]1(O)C[C@H](NC[C@@H](O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JXMMSBGBIKHJSP-HGPDSQILSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.35, ALogP -2.11, HBA 7, HBD 7, PSA 133.41, QED 0.33
Compound (SMILES): O=c1cccc2n1C[C@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-RKDXNWHRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 190.25, ALogP 0.55, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-AWCPWCJTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccs1
InChIKey: QRMITMXJSQXKJS-CMDGGOBGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.32, ALogP 3.65, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: QHLPBROOPYRICN-DXWMBZBASA-D
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1756.82
Compound (SMILES): Nc1sccc1-c1nc2ccccc2s1
InChIKey: AFQFOWKPQKIMPE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.33, ALogP 3.61, HBA 4, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): Cc1csc(N)c1-c1nc2ccccc2s1
InChIKey: YXXFAQKMMOVVIA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.36, ALogP 3.92, HBA 4, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1cc(/N=C/c2c(CO)cnc(C)c2[O-])c(/N=C/c2c(C[O-])cnc(C)c2O)cc1C.[Zn+2]
InChIKey: VRTPCGKOASEXHN-VFOBFDCPSA-M
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.5, ALogP 3.61, HBA 8, HBD 4, PSA 131.42, QED 0.44
Compound (SMILES): O=S(=O)(O)c1ccc([O-])c2ncccc12.O=S(=O)(O)c1ccc([O-])c2ncccc12.[Zn+2]
InChIKey: RRMHYLZMKFYSRT-UHFFFAOYSA-L
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.22, ALogP 1.19, HBA 4, HBD 2, PSA 87.49, QED 0.71
Compound (SMILES): Cc1cc(/N=C/c2c(C[O-])cnc(C)c2O)c(/N=C/c2c(C[O-])cnc(C)c2O)cc1C.[Zn+2]
InChIKey: APADHYHXUJOBFL-VFOBFDCPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.5, ALogP 3.61, HBA 8, HBD 4, PSA 131.42, QED 0.44
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LGIKGJSUINMKCW-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 425.45, ALogP 0.16, HBA 10, HBD 6, PSA 167.36, QED 0.25
Compound (SMILES): Nc1nc(NCCc2ccc3c(c2)CCCC3)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UJJVTLKHMUVFEM-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.5, ALogP 0.55, HBA 10, HBD 5, PSA 151.57, QED 0.37
Compound (SMILES): Nc1nc(NCCc2cc(Br)cs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JNAPJGRZURURGC-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 471.34, ALogP 0.5, HBA 11, HBD 5, PSA 151.57, QED 0.35
Compound (SMILES): CCOP(=O)(CCc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1)OCC
InChIKey: FJKXVOJGSSACHU-ZDXOVATRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 550.55, ALogP 1.48, HBA 13, HBD 5, PSA 187.1, QED 0.19
Compound (SMILES): C[C@@](O)(CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: FPGXOUYBOQXJNG-XTKAHFKISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 416.44, ALogP -0.66, HBA 11, HBD 6, PSA 171.8, QED 0.3
Compound (SMILES): C[C@](O)(CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: FPGXOUYBOQXJNG-ATUCVVJUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.44, ALogP -0.66, HBA 11, HBD 6, PSA 171.8, QED 0.3
Compound (SMILES): Nc1nc(NCCCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CROWLOSNJQIJGN-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 5248 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.51, ALogP 1.18, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): Nc1nc(NCCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YWTNWNBTHSNVRD-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 8318 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.49, ALogP 0.79, HBA 10, HBD 5, PSA 151.57, QED 0.42
Compound (SMILES): Nc1nc(NCCc2ccc(/C=C/c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PBPQKLNPYWIIIM-QKYGEXCFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 7586 nM (pChEMBL 5.119999885559082)
Descriptors: MW 488.55, ALogP 1.84, HBA 10, HBD 5, PSA 151.57, QED 0.23
Compound (SMILES): Nc1nc(NCCC23CC4CC(CC(C4)C2)C3)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NZTGXHDFIDBCMK-DNZVOROCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 9772 nM (pChEMBL 5.010000228881836)
Descriptors: MW 444.54, ALogP 1.04, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): Nc1nc(NCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LIAJIMVQMFWWBM-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.47, ALogP 0.83, HBA 10, HBD 5, PSA 151.57, QED 0.3
Compound (SMILES): Nc1nc(NCCOc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SCXYDNQFKJTGKW-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 3802 nM (pChEMBL 5.420000076293945)
Descriptors: MW 402.41, ALogP -0.49, HBA 11, HBD 5, PSA 160.8, QED 0.33
Compound (SMILES): Nc1nc(NCCC2CCOCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YNFLWOYZKFMPCP-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP -0.75, HBA 11, HBD 5, PSA 160.8, QED 0.42
Compound (SMILES): Nc1nc(NCCc2ccc(CCc3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VXQWTVXXNDXJIX-PTGPVQHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 490.56, ALogP 1.46, HBA 10, HBD 5, PSA 151.57, QED 0.23
Compound (SMILES): Nc1nc(NCC[C@H]2CC3CCC2C3)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LMQZGKXQADOYED-BIKAOLTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 7586 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.47, ALogP 0.26, HBA 10, HBD 5, PSA 151.57, QED 0.46
Compound (SMILES): CCC(CC)CCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: IHEQKVKBDRHZFL-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 5888 nM (pChEMBL 5.230000019073486)
Descriptors: MW 380.45, ALogP 0.26, HBA 10, HBD 5, PSA 151.57, QED 0.43
Compound (SMILES): Nc1nc(NCCc2ccc(CCC3CCCCC3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DQBRFRAMQLZQKW-PTGPVQHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 496.61, ALogP 2.19, HBA 10, HBD 5, PSA 151.57, QED 0.3
Compound (SMILES): Nc1nc(NCCc2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZZSMHSSJQAZDTP-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.4, ALogP -0.93, HBA 11, HBD 5, PSA 164.46, QED 0.36
Compound (SMILES): CCOC(=O)Cc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: LGZFNHNHZLUIIO-HAXDFEGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.5, ALogP -0.22, HBA 12, HBD 5, PSA 177.87, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: YWDPABSCINWVNP-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 7244 nM (pChEMBL 5.139999866485596)
Descriptors: MW 486.53, ALogP 0.63, HBA 12, HBD 5, PSA 177.87, QED 0.3
Compound (SMILES): CN(CCC1CCCCC1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YIEPITKRVRCHKW-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 5129 nM (pChEMBL 5.289999961853027)
Descriptors: MW 406.49, ALogP 0.43, HBA 10, HBD 4, PSA 142.78, QED 0.54
Compound (SMILES): CCOC(=O)CCc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: UDTMUBXFDYMWKX-CIVUBGFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 486.53, ALogP 0.17, HBA 12, HBD 5, PSA 177.87, QED 0.25
Compound (SMILES): C[C@H](CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: AICJVUAYBZJGAJ-DPHITLOKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 400.44, ALogP 0.24, HBA 10, HBD 5, PSA 151.57, QED 0.39
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VRTUKBNLDWESNL-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 2951 nM (pChEMBL 5.53000020980835)
Descriptors: MW 398.42, ALogP -0.4, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): CN(CCc1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: FQBBRDZQGLHJPR-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 5623 nM (pChEMBL 5.25)
Descriptors: MW 400.44, ALogP -0.3, HBA 10, HBD 4, PSA 142.78, QED 0.44
Compound (SMILES): Nc1nc(NCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IQCVOVUGTHQVQB-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 6918 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.47, ALogP 0.45, HBA 10, HBD 5, PSA 151.57, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)Cc1cccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: YGQWHFHHWJEJCG-CIVUBGFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 500.56, ALogP 0.56, HBA 12, HBD 5, PSA 177.87, QED 0.27
Compound (SMILES): Nc1nc(NCCN2CCOCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NKDCQBXPKCLFPH-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 7762 nM (pChEMBL 5.110000133514404)
Descriptors: MW 395.42, ALogP -2.24, HBA 12, HBD 5, PSA 164.04, QED 0.36
Compound (SMILES): Nc1nc(NCCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NMEDAXKDWIERPD-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 13182 nM (pChEMBL 4.880000114440918)
Descriptors: MW 378.43, ALogP 0.01, HBA 10, HBD 5, PSA 151.57, QED 0.47
Compound (SMILES): CC(C)(CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: DJXQCVPKIVLPJT-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 0.41, HBA 10, HBD 5, PSA 151.57, QED 0.39
Compound (SMILES): [3H]C1CC[C@@H](N2CCC(c3ccccc3)CC2)[C@H](O)C1[3H]
InChIKey: YSSBJODGIYRAMI-ALMKSMPFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Binding affinity to VAChT in Sprague-Dawley rat cerebral membrane after 1 hr by gamma counting in presence of DTG
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN([C@H]1CCCC[C@H]1N1CCCC1)S(=O)(=O)c1ccccc1
InChIKey: HIBDABZFAXNNBV-DLBZAZTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 322.47, ALogP 2.71, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)CO
InChIKey: ILMNSCQOSGKTNZ-NKWVEPMBSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 265.23, ALogP -1.32, HBA 9, HBD 2, PSA 133.22, QED 0.61
Compound (SMILES): C=CCN1CCN([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1
InChIKey: BYUQJNUSTSPWIV-RUZDIDTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): COC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: XLHVKOYUGQVAOC-LITSAYRRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 598.77, ALogP 3.68, HBA 7, HBD 4, PSA 151.06, QED 0.15
Compound (SMILES): COC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: DRDQKOKQQIVXRZ-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 598.77, ALogP 3.68, HBA 7, HBD 4, PSA 151.06, QED 0.15
Compound (SMILES): COC(=O)N[C@H](Cc1ccccc1-c1ccccc1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: ITPCOYBFHFPVCV-QCENPCRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.521 nM (pChEMBL 9.279999732971191)
Descriptors: MW 624.8, ALogP 4.2, HBA 7, HBD 4, PSA 151.06, QED 0.14
Compound (SMILES): COC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: FJZDIYKKNUTULN-UKILVPOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.71, ALogP 2.53, HBA 7, HBD 4, PSA 151.06, QED 0.2
Compound (SMILES): COC(=O)N[C@@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)c1ccccc1
InChIKey: WKQNFLURXJVQKT-LADGPHEKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 534.68, ALogP 2.66, HBA 7, HBD 4, PSA 151.06, QED 0.21
Compound (SMILES): COC(=O)N[C@H](CCc1ccccc1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: UVGUQZBWIDVZMY-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 562.73, ALogP 2.92, HBA 7, HBD 4, PSA 151.06, QED 0.18
Compound (SMILES): COC(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: JNTATDOOMZZFIU-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 562.73, ALogP 2.87, HBA 7, HBD 3, PSA 142.27, QED 0.22
Compound (SMILES): CCCCC1C(=O)N(C[C@H]2CC[C@H](O)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2
InChIKey: RULYZVMITBLBQD-KDYHTDKZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 591.84, ALogP 5.24, HBA 6, HBD 1, PSA 100.77, QED 0.47
Compound (SMILES): CCSCCCCC(c1ccc(O)cc1)C(C)(CC)c1ccc(O)cc1
InChIKey: JCDRAYIOBFSNHU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibitory activity against Bcl-2 functioning
Measurement: IC50 ~ 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 372.57, ALogP 6.47, HBA 3, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): COCCCN1CCC([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6Cl)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: ZRTDGPKHIJCQNA-PGWJBFNOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 613.21, ALogP 6.68, HBA 8, HBD 2, PSA 110.77, QED 0.18
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](C5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: OBDZFXLPCBGQSA-LSNLESRRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 550.71, ALogP 5.62, HBA 8, HBD 2, PSA 110.77, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)O
InChIKey: QSBCATALZVJLIR-ODYHOJJISA-N
Target: G-protein coupled receptor Mth (SINGLE PROTEIN), Drosophila melanogaster
UniProt: O97148
Assay: Binding affinity to Drosophila melanogaster Mth ectodomain
Measurement: Kd = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 2957.55
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)CC(=O)N23)cc1
InChIKey: SVKSSWZXLVXEJI-SUHMBNCMSA-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 525.61, ALogP 4.12, HBA 5, HBD 1, PSA 84.1, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N(C)CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZVOBCFFUSYZEOQ-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presence of 2-chloroadenosine
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 441.49, ALogP -0.16, HBA 10, HBD 4, PSA 151.65, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: NMZNRTSRRYXRTE-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presence of 2-chloroadenosine
Measurement: Ki = 8604 nM (pChEMBL 5.070000171661377)
Descriptors: MW 413.44, ALogP -0.22, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: HKEMQEHNMNMOKS-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presence of 2-chloroadenosine
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.48, ALogP -0.04, HBA 10, HBD 5, PSA 160.44, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PVZXCHCLYHSMPG-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presence of 2-chloroadenosine
Measurement: Ki = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 445.46, ALogP -0.04, HBA 10, HBD 5, PSA 160.44, QED 0.34
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BSMNPOPCORGGJV-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presence of 2-chloroadenosine
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 413.44, ALogP -0.57, HBA 10, HBD 5, PSA 160.44, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SZYWXQAVPFKJRQ-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presence of 2-chloroadenosine
Measurement: Ki = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 513.56, ALogP -0.08, HBA 12, HBD 5, PSA 186.74, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: DRHODRLNLRGGET-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presence of 2-chloroadenosine
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 485.5, ALogP -0.55, HBA 11, HBD 6, PSA 197.74, QED 0.23
Compound (SMILES): CC1=C(C(N)=O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1
InChIKey: YAELWIUOZJJGJT-WBMJQRKESA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 331.4, ALogP 0.39, HBA 4, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=NC=NC2)NC1=O
InChIKey: HSZNKTZWJAXWMX-MFVUMRCOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1024.2