lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(SCc2ccc(C)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: AOSMUGPYCRQJDB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 5.77, HBA 6, HBD 0, PSA 48.53, QED 0.36
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(NC(=O)/C=C\C(=O)O)cc2)CC1
InChIKey: SBZCRTNWUMXPLR-KHPPLWFESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.43, ALogP 2.9, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): Cc1cc(SCC(=O)NC(=O)NCc2ccco2)nc2ccccc12
InChIKey: GPUHKBPISFCFOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 3.25, HBA 5, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CCCCn1c(S)nnc1-c1ccc([N+](=O)[O-])cc1
InChIKey: XTDXECUCAARQGR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.34, ALogP 2.94, HBA 6, HBD 1, PSA 73.85, QED 0.52
Compound (SMILES): COc1cccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)c1
InChIKey: FDQMWWWTILFTKR-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 3.82, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)c2c1C
InChIKey: JMLULRKCHYGMLV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.55, ALogP 4.26, HBA 6, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: XWIRBEBSCFSEID-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.61, ALogP 3.89, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIKey: HBVIUQRSDMYKQV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.43, ALogP 3.3, HBA 6, HBD 1, PSA 66.51, QED 0.56
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): COC(=O)Cn1nc(-c2ccccc2)c2ccccc21
InChIKey: RBYOCUDWQCQSAM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 2.88, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)n1
InChIKey: HVDDFEFAGZPZGS-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.32, ALogP 3.28, HBA 8, HBD 1, PSA 142.43, QED 0.51
Compound (SMILES): COC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O
InChIKey: MMYMSEHKGUKDHG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.37, ALogP 2.04, HBA 6, HBD 0, PSA 66.12, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3)o2)cc1
InChIKey: PAUJEZSIWRBTCE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.86, ALogP 4.52, HBA 6, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1
InChIKey: PJDFICYTYKCMAB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.59, ALogP 3.13, HBA 7, HBD 2, PSA 116.37, QED 0.61
Compound (SMILES): Cc1cccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)c1
InChIKey: WGIAMJYITRWTAE-RCCKNPSSSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.47, ALogP 4.84, HBA 3, HBD 1, PSA 62.82, QED 0.56
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C
InChIKey: WPVFKJYCCHKJTF-UHFFFAOYSA-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 360.46, ALogP 2.7, HBA 7, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc2c3c(cccc13)CC2
InChIKey: IWMKIGYWGYFFMA-UYRXBGFRSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  68350 nM (pChEMBL 4.164999961853027)
Descriptors: MW 368.39, ALogP 3.6, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1
InChIKey: RJTGZCXDBPSENF-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.61, ALogP 5.6, HBA 6, HBD 3, PSA 107.16, QED 0.39
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c1OC
InChIKey: NMWKXTVRWVZUGE-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.43, ALogP 3.42, HBA 7, HBD 1, PSA 95.32, QED 0.74
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21.Cl
InChIKey: FAQGPGQGIRRZQZ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 12350 nM (pChEMBL 4.909999847412109)
Descriptors: MW 321.35, ALogP 0.68, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CCn1ccc(C(=O)NC2=NCCS2)n1
InChIKey: SOMLSQRPKZWHIF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 224.29, ALogP 0.74, HBA 5, HBD 1, PSA 59.28, QED 0.81
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3[nH]2)oc2ccc(Br)cc12
InChIKey: JGATXWKFIUDAAU-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 10046.9 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 4.63, HBA 3, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)c1
InChIKey: DJDKGVRXOQXILZ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 448.57, ALogP 6.15, HBA 6, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC=NN12
InChIKey: SARXRMBOHZLQRM-FSIQGLLKSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 32730 nM (pChEMBL 4.489999771118164)
Descriptors: MW 358.4, ALogP 3.41, HBA 7, HBD 1, PSA 95.16, QED 0.66
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21.Cl
InChIKey: FAQGPGQGIRRZQZ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 321.35, ALogP 0.68, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1
InChIKey: APSOMBILXZWHQR-WYMLVPIESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 6895 nM (pChEMBL 5.159999847412109)
Descriptors: MW 329.4, ALogP 2.47, HBA 5, HBD 1, PSA 78.5, QED 0.68
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21.Cl
InChIKey: FAQGPGQGIRRZQZ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 321.35, ALogP 0.68, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3[nH]2)oc2ccc(Br)cc12
InChIKey: JGATXWKFIUDAAU-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.21, ALogP 4.63, HBA 3, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1
InChIKey: APSOMBILXZWHQR-WYMLVPIESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 6895 nM (pChEMBL 5.159999847412109)
Descriptors: MW 329.4, ALogP 2.47, HBA 5, HBD 1, PSA 78.5, QED 0.68
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21.Cl
InChIKey: FAQGPGQGIRRZQZ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 321.35, ALogP 0.68, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CC(C)CCCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: FFVMJGITPVUYTE-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.41, ALogP -0.17, HBA 10, HBD 4, PSA 148.77, QED 0.49
Compound (SMILES): Nc1nc(N/N=C/c2ccccc2Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BTHGHNBTEPTUHZ-PSOSHUPLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 419.83, ALogP 0.12, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): COc1ccccc1CCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RYEOFHXGYIYOHY-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.42, ALogP -0.35, HBA 11, HBD 4, PSA 158, QED 0.4
Compound (SMILES): Nc1nc(OCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XTPNBFQUPAFCEG-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.42, ALogP -0.02, HBA 10, HBD 4, PSA 148.77, QED 0.56
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CNCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: HKNNVPKNIFQWDY-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 8604 nM (pChEMBL 5.070000171661377)
Descriptors: MW 437.46, ALogP -0.74, HBA 10, HBD 5, PSA 160.44, QED 0.26
Compound (SMILES): Nc1nc(CCO)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DIOOQXWHGZNVIN-BIOSCVOMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 311.3, ALogP -2.45, HBA 10, HBD 5, PSA 159.77, QED 0.41
Compound (SMILES): CCCCCCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HMRUHHFLIMYEAF-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.41, ALogP -0.02, HBA 10, HBD 4, PSA 148.77, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(C)C(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SIKVQYFPRNFSGT-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 562.61, ALogP 0.25, HBA 11, HBD 5, PSA 200.9, QED 0.25
Compound (SMILES): CCNC(=O)[C@@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: QRRCPELOVIBHAK-IJIRQLBGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 584.58, ALogP -0.18, HBA 13, HBD 6, PSA 235.47, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)c4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CHYFGFQESCBVCA-IAYSQTMDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.3, ALogP 1.14, HBA 9, HBD 4, PSA 151.49, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)[n+]([O-])cnc32)[C@H](O)[C@@H]1O
InChIKey: MFQAUZUXORVPSD-QQIVLSGASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 324.3, ALogP -2.6, HBA 9, HBD 4, PSA 162.46, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HZKYELRMGIQCAE-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.39, ALogP 0.82, HBA 9, HBD 4, PSA 134.42, QED 0.45
Compound (SMILES): CC1CC(OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)C(O)C(O)C1O
InChIKey: KNISBEGIYMLVEB-UWWRKMQXSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11128
Assay: Inhibition of Fucosyltransferase 5 by the compound was evaluated; Competitive inhibition
Measurement: Ki = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 587.37, ALogP -2.52, HBA 17, HBD 9, PSA 302.52, QED 0.14
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CLVKBQNLNDAZMH-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 418.84, ALogP 0.46, HBA 9, HBD 4, PSA 134.42, QED 0.47
Compound (SMILES): OC[C@@H]1OC(n2cnc3c2N=CN2C[C@H](c4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIKey: YFXFAXXXFDPKSO-HSNRXGLCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for rat brain Adenosine A1 receptor
Measurement: Ki = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 369.38, ALogP -0.03, HBA 9, HBD 3, PSA 115.7, QED 0.7
Compound (SMILES): OC[C@@H]1OC(n2cnc3c2N=CN2C[C@@H](c4ccccc4)N=C32)[C@@H](O)[C@H]1O
InChIKey: YFXFAXXXFDPKSO-ZFXQYPKYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for rat brain Adenosine A1 receptor
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.38, ALogP -0.03, HBA 9, HBD 3, PSA 115.7, QED 0.7
Compound (SMILES): NC(=O)c1cccc(C2OC(COP(=O)(O)CP(=O)(O)OC[C@@H]3OC(n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: VTBRDAVDKUPNCF-GOEFNTQGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I)
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 660.47, ALogP -1.65, HBA 16, HBD 8, PSA 305.15, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(/C)CCCOP(=O)(O)CP(=O)(O)OC[C@@H]1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: GEDBIZYYBQEOSL-QATBGLJHSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 713.57, ALogP 2.05, HBA 16, HBD 6, PSA 268.13, QED 0.06
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)C[C@]3(O)C(=O)O[C@H](C)[C@H]3O)O2)O1
InChIKey: OHJZOTNXFNMAJF-HBKGSMMCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 8.47 nM (pChEMBL 8.069999694824219)
Descriptors: MW 672.94, ALogP 4.99, HBA 10, HBD 6, PSA 166.14, QED 0.06
Compound (SMILES): O=C1CCN(C2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1
InChIKey: CKDZRXBDXPNQDD-BYBOBHAWSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Cytidine Deaminase Inhibition in mouse Kidney
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.25, ALogP -2.59, HBA 6, HBD 4, PSA 119.33, QED 0.43
Compound (SMILES): O=C1NCCCCCN1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JYLVPTMIAAMLNO-PBVVMKELSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Binding affinity against cytidine deaminase of mouse kidney
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 260.29, ALogP -1.38, HBA 5, HBD 4, PSA 102.26, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(F)F)[C@@H](O)[C@H]1O
InChIKey: YQLJSFYLQCBEKY-TXDDJGQJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Activity determined in mouse liver S-adenosyl-L-homocysteine hydrolase and expressed as KI values.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 287.23, ALogP -0.71, HBA 8, HBD 3, PSA 119.31, QED 0.67
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZAOXIBYWCZHOAC-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 463.29, ALogP 0.57, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): NC1=Nc2c(ncn2C2O[C@@H](CO)[C@H](O)[C@@H]2O)C2=N[C@H](c3ccccc3)CN12
InChIKey: YTSHUMZTRRUIOZ-DOTVBFPISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain using [3H]R-PIA
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 384.4, ALogP -0.74, HBA 10, HBD 4, PSA 141.72, QED 0.55
Compound (SMILES): NC1=Nc2c(ncn2C2O[C@@H](CO)[C@H](O)[C@@H]2O)C2=N[C@@H](c3ccccc3)CN12
InChIKey: YTSHUMZTRRUIOZ-BSVUNAGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain using [3H]R-PIA
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.4, ALogP -0.74, HBA 10, HBD 4, PSA 141.72, QED 0.55
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)C[C@]3(O)C(=O)O[C@@H](C)[C@H]3O)O2)O1
InChIKey: SSGYQQLEDZKXBD-BCKGADQASA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 656.94, ALogP 6.02, HBA 9, HBD 5, PSA 145.91, QED 0.06
Compound (SMILES): O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(C(O)O)nc32)[C@@H](O)[C@H]1O
InChIKey: LHKRJRIUNHSFGG-RNHMCSNZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Concentration required for 50% inhibition of human Inosine-5'-monophosphate dehydrogenase 2 using Spectrophotometric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 394.23, ALogP -2.76, HBA 12, HBD 7, PSA 220.74, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)CCCCCCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIKey: OWZILOIJVLVKDA-VMSFLPFUSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 552.59, ALogP 0.37, HBA 11, HBD 6, PSA 206.61, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)CCCCCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIKey: YZBJRFNOKHWOLT-ZLLIHNSESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 538.57, ALogP -0.02, HBA 11, HBD 6, PSA 206.61, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Cc2cn(C3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O
InChIKey: NYISFXOBTMJXLO-NQYDYRPCSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Evaluated for the competitive inhibition constant Ki against ATP varied rat mitochondrial thymidine kinase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 731.4, ALogP -2.85, HBA 20, HBD 9, PSA 363.45, QED 0.08
Compound (SMILES): O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(CF)nc32)[C@@H](O)[C@H]1O
InChIKey: KJHUHXWIRNCNTO-UGOIHFGWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Concentration required for 50% inhibition of human Inosine-5'-monophosphate dehydrogenase 2 using Spectrophotometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.23, ALogP -1.27, HBA 10, HBD 5, PSA 180.28, QED 0.39
Compound (SMILES): C=Cc1nc(O)c2ncn(C3O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]3O)c2n1
InChIKey: GJSWNSHGOOIJLU-ABTYMHFHSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Concentration required for 50% inhibition of human Inosine-5'-monophosphate dehydrogenase 2 using Spectrophotometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.25, ALogP -1.1, HBA 10, HBD 5, PSA 180.28, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(=O)NCCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIKey: YWUXFOWAJOESBG-WUGMSWCHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.46, ALogP -1.58, HBA 11, HBD 6, PSA 206.61, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ILBCDRCMAKDQGR-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 495.42, ALogP 1.24, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)CCCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIKey: XLIXJEUGJWMNAL-XUSAGPKGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 510.51, ALogP -0.8, HBA 11, HBD 6, PSA 206.61, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)CCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIKey: QJTNTDHQPWTMQL-PPFKEZGESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.48, ALogP -1.19, HBA 11, HBD 6, PSA 206.61, QED 0.23
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)CC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIKey: BJQIMLHZLUVEMV-YNMQAXRSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 482.46, ALogP -1.58, HBA 11, HBD 6, PSA 206.61, QED 0.22
Compound (SMILES): O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(CCl)nc32)[C@@H](O)[C@H]1O
InChIKey: ODGYZTDPEKNZNF-UGOIHFGWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Concentration required for 50% inhibition of human Inosine-5'-monophosphate dehydrogenase 2 using Spectrophotometric assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 396.68, ALogP -1, HBA 10, HBD 5, PSA 180.28, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)/C=C/c2ccc(C(=O)Nc3cccc4c3CNC4=O)cc2)[C@@H](O)[C@H]1O
InChIKey: BTPBEKFFXPFMQA-XYAQXXJGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 570.57, ALogP 0.35, HBA 11, HBD 6, PSA 206.61, QED 0.17
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4cccc(B(O)O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RZZBKEJIVKIRHK-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 387.16
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GSAPQWYTYADBOD-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in rat brain homogenates
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 495.42, ALogP 1.24, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CC5CC(O)C4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OYIHAKZUASUWGW-DXECBOILSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 377.4, ALogP -0.99, HBA 10, HBD 5, PSA 145.78, QED 0.45
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CC5C=CC4O5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WHCLEEHMRJVVRQ-XPELVCMNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 361.36, ALogP -1.05, HBA 10, HBD 4, PSA 134.78, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)CCCCCCCCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIKey: QJFBHQOGMLLBCL-QAQPYXDWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 580.65, ALogP 1.15, HBA 11, HBD 6, PSA 206.61, QED 0.16
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)CCCCCCCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIKey: IXOWDTVDRBZEMH-NYCVUCKWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 566.62, ALogP 0.76, HBA 11, HBD 6, PSA 206.61, QED 0.17
Compound (SMILES): CCc1cccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: GRUMNHDNZLNMIX-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 371.4, ALogP 0.74, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): CCOc1ccc(C[C@H](N)C(=O)OC[C@H]2OC(n3c(Br)nc4cc(Cl)c(Cl)cc43)[C@H](O)[C@@H]2O)cc1
InChIKey: CYXXJQXENLWWMJ-AFMVNRBZSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibitory concentration against [3H]glycylsarcosine uptake in HeLa cells expressing human Intestinal peptide transporter PepT1
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 589.27, ALogP 3.24, HBA 9, HBD 3, PSA 129.06, QED 0.34
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DSKWJMPYHQTWFI-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Binding affinity for Adenosine A1 receptor using [125I]-ABA in chick cerebellar membrane
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.34, ALogP -0.11, HBA 10, HBD 5, PSA 145.78, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2nnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XUIJNCCBICNURA-GWOFURMSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus helicase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 320.13, ALogP 0.35, HBA 7, HBD 3, PSA 100.63, QED 0.74
Compound (SMILES): Nc1nc(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PQXXNVVBWVRCCL-VCGKEZLESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus helicase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 311.25, ALogP -3.33, HBA 10, HBD 5, PSA 176.58, QED 0.38
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ALPVYHVPUBJWEV-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.24, ALogP 0.79, HBA 9, HBD 4, PSA 125.55, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CNC(=O)CCCCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIKey: FXCCRFOVCXCJFD-MQWYCCBPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 524.54, ALogP -0.41, HBA 11, HBD 6, PSA 206.61, QED 0.2
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc2c1CNC2=O)NC[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IARANXOAVGEKND-VMSFLPFUSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 553.58, ALogP 0.49, HBA 11, HBD 6, PSA 200.82, QED 0.18
Compound (SMILES): CN(CCC(=O)Nc1cccc2c1CNC2=O)C(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FEJBOQKVWLNAHA-FBJQXOCXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.48, ALogP -1.24, HBA 11, HBD 5, PSA 197.82, QED 0.27
Compound (SMILES): CCCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JGBLILCADHTVEA-FIALEDGQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 445.55, ALogP 1.94, HBA 10, HBD 4, PSA 125.55, QED 0.22
Compound (SMILES): OC[C@H]1OC(n2c(NC3CCCCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GKDZQBOOQRTTOH-BEBASYGKSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 471.58, ALogP 2.47, HBA 10, HBD 4, PSA 125.55, QED 0.3
Compound (SMILES): OC[C@H]1OC(n2c(N3CCCCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SMTOHAKZWXSJIZ-GWRCBPMCSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 457.56, ALogP 1.72, HBA 10, HBD 3, PSA 116.76, QED 0.38
Compound (SMILES): OC[C@H]1OC(n2c(NC3CC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GFAHSTMZEOIITL-XAUNWSGPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.5, ALogP 1.3, HBA 10, HBD 4, PSA 125.55, QED 0.32
Compound (SMILES): Nc1nc(O)c2cc(CN(C(=O)CSCC(=O)NC3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: OYUXOLDYARBLBK-KPJLVZTBSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Compound was tested for inhibition constant against GAR TFase in mice
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 782.68, ALogP -1.1, HBA 15, HBD 10, PSA 341.59, QED 0.07
Compound (SMILES): CCc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: FXHOLBKPEQYDBA-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.4, ALogP 0.74, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): OC[C@H]1OC(n2cnc3c(Nc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WDGFDTMMTJGMAN-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 469.24, ALogP 0.79, HBA 9, HBD 4, PSA 125.55, QED 0.41
Compound (SMILES): Nc1cccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: PFBVXUVRAODVCI-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 358.36, ALogP -0.24, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): OC[C@H]1OC(n2c(NC3CCCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CTTDXLSNZSIQJF-GWRCBPMCSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 457.56, ALogP 2.08, HBA 10, HBD 4, PSA 125.55, QED 0.31
Compound (SMILES): CCCCCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JDQLUOIMOSTKJQ-BEBASYGKSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 473.6, ALogP 2.72, HBA 10, HBD 4, PSA 125.55, QED 0.19
Compound (SMILES): CCC(C)CNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IQCRGCZEJFBSRU-MAIGCJKRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 459.57, ALogP 2.19, HBA 10, HBD 4, PSA 125.55, QED 0.28
Compound (SMILES): OC[C@H]1OC(n2c(N3CCCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DUACVZOIDOBZNS-FIALEDGQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 443.53, ALogP 1.33, HBA 10, HBD 3, PSA 116.76, QED 0.38
Compound (SMILES): CCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FKHUTBKZORWKID-PZGKNFOESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 417.49, ALogP 1.16, HBA 10, HBD 4, PSA 125.55, QED 0.33
Compound (SMILES): CCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SQDWHYNKFJICLC-XAUNWSGPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 431.52, ALogP 1.55, HBA 10, HBD 4, PSA 125.55, QED 0.31
Compound (SMILES): CNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KKNJFNBLFLWUJS-IKYDMHQPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.46, ALogP 0.77, HBA 10, HBD 4, PSA 125.55, QED 0.35
Compound (SMILES): CCCCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WJQWAYAXBWACGA-GWRCBPMCSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 459.57, ALogP 2.33, HBA 10, HBD 4, PSA 125.55, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CC(=O)OCCF)[C@@H](O)[C@H]1O
InChIKey: GXMPVIIFQOAUTP-RHYXXNLNSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental AdoHcy hydrolase
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 341.3, ALogP -1.07, HBA 10, HBD 3, PSA 145.61, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H]([C@H]2CS2)[C@@H](O)[C@H]1O
InChIKey: YGWOISOSQCGZJA-OWBHPXMMSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity for human placental S-adenosyl-homocysteine hydrolase
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.32, ALogP -0.86, HBA 9, HBD 3, PSA 119.31, QED 0.61
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UWISFKOCNMHOGN-YSPQCQSRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.62, ALogP 0.4, HBA 11, HBD 5, PSA 200.9, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CC(=O)OCCCl)[C@@H](O)[C@H]1O
InChIKey: HWEXWKZCBYXYAD-RHYXXNLNSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental AdoHcy hydrolase
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 357.75, ALogP -0.8, HBA 10, HBD 3, PSA 145.61, QED 0.46
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC56CC7CC(CC(C7)C5)C6)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OUMPAQRQUCOGHW-UVJUEXBPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 640.72, ALogP 1.47, HBA 11, HBD 6, PSA 209.69, QED 0.21