lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccc(/C=C/c3ccccc3)cc2C1=O
InChIKey: KJZBRZRRHIURGP-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 249.27, ALogP 2.99, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1
InChIKey: WSGJNLVHAHAWQS-CYBMUJFWSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Inhibition of CK1-gamma1
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 359.39, ALogP 3.85, HBA 6, HBD 2, PSA 84.23, QED 0.51
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccsc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: IHKOUBVQGUHCQJ-CYBMUJFWSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Inhibition of CK1-gamma1
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 375.45, ALogP 4.32, HBA 6, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-GQCTYLIASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): [O-]c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4
InChIKey: DFQOXFIPAAMFAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman method
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 265.27, ALogP 1.64, HBA 3, HBD 0, PSA 45.4, QED 0.46
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3[C@@H]2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-LPGNHZEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated for 15 mins followed by p-tyramine substrate addition and measured after 20 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): O=c1cc(CCc2ccccc2)oc2cccc(O)c12
InChIKey: OLLHYYCQHNBTQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin)
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 266.3, ALogP 3.28, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): CN1[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)OCO3)OCO4
InChIKey: PGINMPJZCWDQNT-GJZGRUSLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 323.35, ALogP 2.97, HBA 5, HBD 0, PSA 40.16, QED 0.75
Compound (SMILES): COC1=CC(=O)C=C(OC)C1(O)CC(C)=O
InChIKey: KMNCHTPRXWQOIZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 226.23, ALogP 0.34, HBA 5, HBD 1, PSA 72.83, QED 0.75
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2
InChIKey: JEJFTTRHGBKKEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.51, ALogP 4.78, HBA 6, HBD 0, PSA 55.38, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1
InChIKey: DHEMTWWLRLOBKI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 343.77, ALogP 3.62, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1
InChIKey: LVANTWLBTIEHSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE (type VI-S) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.42, ALogP 5.27, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): COc1cc2c(cc1-c1cc3cc4ccoc4cc3oc1=O)OCO2
InChIKey: PENSQRMNZZWMGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.52
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1
InChIKey: NXJCRELRQHZBQA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 206.2, ALogP 1.81, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): COc1cc2oc(=O)ccc2c2c1C=CC(C)(C)O2
InChIKey: WTBVBNPZXAQTHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 258.27, ALogP 2.99, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1
InChIKey: LBQIJVLKGVZRIW-ZDUSSCGKSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of sodium acetate-mediated aggregation preincubated for 30 mins followed by sodium acetate addition measured after 96 hrs by thioflavin T assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 324.38, ALogP 4, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(Cl)cccc21
InChIKey: MIAQTWNDRFRVOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activation of human muscarinic M3 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.7, ALogP 4.09, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(S(N)(=O)=O)CC2
InChIKey: ITRRXDRKBBXWKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.87, ALogP 2.51, HBA 4, HBD 1, PSA 81.86, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C#N)cc1)N(S(N)(=O)=O)CC2
InChIKey: QZYNHLXQRYLTKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.43, ALogP 1.73, HBA 5, HBD 1, PSA 105.65, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(S(N)(=O)=O)CC2
InChIKey: VGDQXHGPCZIYJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.41, ALogP 1.99, HBA 4, HBD 1, PSA 81.86, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(N)(=O)=O)CC2
InChIKey: WEEXCXWHPJKSLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.45, ALogP 2.16, HBA 4, HBD 1, PSA 81.86, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(S(N)(=O)=O)CC2
InChIKey: GRCLVIQEAYEYKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 393.42, ALogP 1.76, HBA 6, HBD 1, PSA 125, QED 0.61
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
InChIKey: NSUAESZFZHYVHU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 478.52, ALogP 4.87, HBA 6, HBD 2, PSA 98.12, QED 0.38
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4ccccc4n3)CC2)c1
InChIKey: AHMDYOOHWSZVAL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.49, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: ZFZLJMLRYQQQJX-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human THP1 cells assessed as inhibition of CXCL12-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.54, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HWLLYFXDDGGHOE-BCSUUIJWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.31, ALogP 3.83, HBA 3, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(S(N)(=O)=O)CC2
InChIKey: YWUXDDWSEKTAKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.42, ALogP 1.76, HBA 6, HBD 1, PSA 125, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc(N)c1)N(S(N)(=O)=O)CC2
InChIKey: QGMOEZSXVNPSJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 363.44, ALogP 1.44, HBA 5, HBD 2, PSA 107.88, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N)cc1)N(S(N)(=O)=O)CC2
InChIKey: LRJPUNGMUDNTMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 363.44, ALogP 1.44, HBA 5, HBD 2, PSA 107.88, QED 0.8
Compound (SMILES): CC(C)c1onc(C[S+]([O-])c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QMDSMBFIKFKGBD-MDZDMXLPSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXRalpha assessed as coactivator peptide interaction with receptor ligand binding domain by FRET assay
Measurement: XC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 604.94, ALogP 8.51, HBA 5, HBD 1, PSA 95.62, QED 0.14
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4ncsc34)o2)c1
InChIKey: KODBDIFHMBDFOH-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 expressed in human hepatocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.51, ALogP 4.18, HBA 9, HBD 2, PSA 124.75, QED 0.35
Compound (SMILES): NC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
InChIKey: QMGMALTZHHCWGS-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 315.35, ALogP 1.58, HBA 3, HBD 3, PSA 119.04, QED 0.68
Compound (SMILES): Cc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2-c2ncccc2Cl)cc1F
InChIKey: CTNODSDKBPJKAA-CVEARBPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 417.89, ALogP 4.72, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: LTGPAFCQBMWTBC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human PKCepsilon by IMAP assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 466.59, ALogP 4.78, HBA 6, HBD 2, PSA 80.21, QED 0.41
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(OC)c(-c3nc(C(=O)NCCCN4CCOCC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: ATHBTCOFQCXOFU-DDKZQSMASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 1509.72
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)c4ccc(F)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: ZHXMXRVBOZWQPF-GDLZYMKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 561.63, ALogP 5.69, HBA 5, HBD 2, PSA 109.77, QED 0.23
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1C2CCC1CC(O)(c1ccccc1)C2
InChIKey: LOSJNRBXNQTUNT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 397.56, ALogP 5.91, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): OC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: FRMIDCOICRIAHB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.4, ALogP 6.6, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): O=C1Nc2cc(/C=C/c3ccccc3)ccc2C1=O
InChIKey: ZQOJVXBKHOCLGH-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 249.27, ALogP 2.99, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl
InChIKey: AGSJCDZPIJHFJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 reverse transcriptase expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 429.35, ALogP 6.16, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)C4CCCCC4)cc3)cc2)cc1)C(=O)O
InChIKey: CYVZQRKPMGDNKM-GDLZYMKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.69, ALogP 6.08, HBA 5, HBD 2, PSA 109.77, QED 0.28
Compound (SMILES): CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1
InChIKey: JGTIIKHYSZFICL-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.62, ALogP 5.16, HBA 5, HBD 2, PSA 109.77, QED 0.35
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4c(c3)CCCC4=O)cc2)cc1)C(=O)O
InChIKey: OJALZWLVBUFAQK-HHHXNRCGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 507.61, ALogP 4.84, HBA 5, HBD 2, PSA 109.77, QED 0.43
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3cccc(Cl)c3)nc12
InChIKey: UORHIBXCPUHXFY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.76, ALogP 3.01, HBA 3, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OC(F)(F)F)nc12
InChIKey: RCKCFOKBILAFJF-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 352.32, ALogP 3.26, HBA 4, HBD 2, PSA 83.66, QED 0.75
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCc3ccccc3)nc12
InChIKey: ZQBYOGSAPCTBKD-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.44, ALogP 3.94, HBA 4, HBD 2, PSA 83.66, QED 0.54
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(c2cccc(F)c2)C3)c(Cl)c1
InChIKey: VJRCPSOJOMCOFO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.42, ALogP 7.04, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(c2ccncn2)C3)c(Cl)c1
InChIKey: JKCGUKCHGQOSKC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.4, ALogP 5.7, HBA 4, HBD 1, PSA 49.25, QED 0.55
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2CCCC2)C3)c(Cl)c1
InChIKey: YGFSELHJBBVVGT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.45, ALogP 6.94, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1nn(C)c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: MMFHEXODWCOMFW-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.51, ALogP 2.08, HBA 7, HBD 1, PSA 85.27, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3OCCN3CCOCC3)nc12
InChIKey: DHNHXAUERSTPRA-JKSUJKDBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 403.53, ALogP 2.22, HBA 6, HBD 2, PSA 96.13, QED 0.74
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CN3CCCC3)nc12
InChIKey: SEYCIBHCEGUQNB-LSDHHAIUSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 2.08, HBA 5, HBD 3, PSA 106.77, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1)OCc1ccccc1
InChIKey: YYLZEIUVJBDDJF-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Mus musculus
UniProt: Q920L1
Assay: Inhibition of delta-(5)-desaturase in mouse ABMC7 cells by high throughput radioassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.39, ALogP 6.86, HBA 5, HBD 2, PSA 89.55, QED 0.26
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CC3CCOCC3)nc12
InChIKey: YYXRNUDRJVHKAD-JKSUJKDBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 2.8, HBA 5, HBD 3, PSA 112.76, QED 0.67
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)NCCCN3CCOCC3)nc12
InChIKey: WXHYNZHWBZIGJP-DLBZAZTESA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.6, ALogP 1.89, HBA 6, HBD 4, PSA 128.03, QED 0.45
Compound (SMILES): Cc1ccc(N[C@@H]2CCCC[C@H]2Cc2nc3c(C(C)C)n[nH]c3c(=O)[nH]2)nn1
InChIKey: PMRWYXIODMVINY-UONOGXRCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 3.08, HBA 6, HBD 3, PSA 112.24, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: FSACXLQYORFFJK-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.5, ALogP 2.54, HBA 6, HBD 4, PSA 103.71, QED 0.35
Compound (SMILES): COC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZCNMZJMGPQGLKK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.43, ALogP 7.25, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: ZZCPRLFJMWBCSV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.21, ALogP 2.68, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): OCC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ANLLPDOAFMYHJC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 2144 nM (pChEMBL 5.670000076293945)
Descriptors: MW 452.43, ALogP 6.64, HBA 2, HBD 1, PSA 23.47, QED 0.47
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C([O-])[N+]2(CCCCC2)N1Cc1ccccc1
InChIKey: HHAFGLUSRSKGJZ-BGERDNNASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by Dixon method
Measurement: Ki = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 365.48, ALogP 2.43, HBA 2, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): NC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XXHBZSGXGMJSEC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 465.42, ALogP 6.13, HBA 2, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): COC(=O)NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: JIJLWHJNZOIXHR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 495.45, ALogP 6.96, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZXQRFYDNLYVWDD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 4525 nM (pChEMBL 5.340000152587891)
Descriptors: MW 437.41, ALogP 6.56, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): NCc1noc(-c2nn(Cc3ccccc3)c3ccccc23)n1
InChIKey: VUXLKOATKUTQHW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 305.34, ALogP 2.59, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-IGSHNTALSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity towards human cathepsin B
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: ILNSWVUXAPSPEH-PVAVHDDUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.38, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCC[N+]12C([O-])[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1
InChIKey: XCJJAAMCALLTFM-XNFDFVQBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by Dixon method
Measurement: Ki = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 450.58, ALogP 2.32, HBA 3, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): NC(=O)C1(c2ccc(F)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XOZUPJZIFKSWPZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 483.41, ALogP 6.27, HBA 2, HBD 1, PSA 46.33, QED 0.46
Compound (SMILES): c1ccc(C[C@@H](c2ccccc2)N2CCCCC2)cc1
InChIKey: JQWJJJYHVHNXJH-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.4, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIKey: BCSRILLXFBCDFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 545.61, ALogP 3.1, HBA 10, HBD 3, PSA 175.95, QED 0.16
Compound (SMILES): Nc1ccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1
InChIKey: RGCGLSPRERTEBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 545.61, ALogP 3.1, HBA 10, HBD 3, PSA 175.95, QED 0.16
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N)c2)c1-c1ccccc1
InChIKey: MOZFIGJRXOUTFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CO2-hydratase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.56, ALogP 2.05, HBA 11, HBD 3, PSA 185.18, QED 0.19
Compound (SMILES): c1ccc2c(c1)CC(c1ncc[nH]1)C2
InChIKey: KMKRWMBSKDDVCW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.29, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): c1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: FNAMNTIDTBOHMV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.68, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): C[C@]12N[C@@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-HOTGVXAUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(Cc1ccc(NC(=O)Cc2nccn2Cc2ccccc2)cc1)NC[C@H](O)COc1ccccc1
InChIKey: HFHHNHNEBZCVRQ-JVHFYALYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.63, ALogP 4.07, HBA 6, HBD 3, PSA 88.41, QED 0.26
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2ccc(N)cc2)c1-c1ccccc1
InChIKey: JSXPDSGSEZZNNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 513.56, ALogP 2.05, HBA 11, HBD 3, PSA 185.18, QED 0.19
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: OEBLMTPGIMBONY-YMZYAJTMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 718.78, ALogP 5.45, HBA 13, HBD 2, PSA 208.79, QED 0.07
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(C)=O
InChIKey: CNODLJDWJMKVKL-JEIPZWNWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 656.71, ALogP 4.15, HBA 13, HBD 2, PSA 208.79, QED 0.09
Compound (SMILES): CCOC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: GBGZSBVVAFVBEV-ULDVOPSXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 716.76, ALogP 4.1, HBA 15, HBD 2, PSA 227.25, QED 0.06
Compound (SMILES): CCOC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: VQUNPLBDXDNKKD-XQQUEIPISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 748.8, ALogP 5.42, HBA 14, HBD 2, PSA 218.02, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/C(C(=O)c4ccccc4)C(=O)c4ccccc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: LHXPOEVUVIQLEC-VGFSZAGXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 780.85, ALogP 6.74, HBA 13, HBD 2, PSA 208.79, QED 0.05
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OC(C)(C)C
InChIKey: GMAHSGXZFKUGOL-BSRQYYOTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 714.79, ALogP 4.9, HBA 14, HBD 2, PSA 218.02, QED 0.06
Compound (SMILES): N#Cc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIKey: MUHKPXPWRCQQSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 555.6, ALogP 3.39, HBA 10, HBD 2, PSA 173.72, QED 0.23
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(I)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: AMAKPAWXPWLJCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 656.49, ALogP 4.13, HBA 9, HBD 2, PSA 149.93, QED 0.15
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@](C)(O)CC4)nc3cc2Cl)CC1
InChIKey: NXSFKUCSWRJBEE-HZCBDIJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human mu opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.97, ALogP 3.87, HBA 5, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): c1ccc(C2Cc3nccn3C2)cc1
InChIKey: SQVDOAJVRQASHO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 184.24, ALogP 2.22, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): c1ccc(C2CCc3nccn3C2)cc1
InChIKey: BZMHRUWVNNKWDQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: SXZFQYPWEANJGQ-SKCUWOTOSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 646.99, ALogP 7.22, HBA 4, HBD 2, PSA 53.6, QED 0.18
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant glycosylated human renin expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(O)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: IYEGWFIGJOHWCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 546.59, ALogP 3.23, HBA 10, HBD 3, PSA 170.16, QED 0.21
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/c4ccc(O)cc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: XWOCEZSKLHXLBX-XAHDOWKMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 650.7, ALogP 5.64, HBA 12, HBD 3, PSA 194.88, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/c4c(O)ccc5ccccc45)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: CTYQPJBQJGGPJM-YMZYAJTMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 700.76, ALogP 6.8, HBA 12, HBD 3, PSA 194.88, QED 0.08
Compound (SMILES): CC(=O)Cn1c(C)cc2c(-n3nc(C(=O)Nc4nnc(S(N)(=O)=O)s4)c(C(=O)c4ccccc4)c3-c3ccccc3)cccc21
InChIKey: TWDZVSFDJAHALH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 639.72, ALogP 4.37, HBA 11, HBD 2, PSA 171.93, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QQBRBPSSMDPLLA-GECFALDLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin type-3 using L-BAPNA as substrate preincubated for 5 mins followed by substrate addition measured over 60 mins
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 1513.81
Compound (SMILES): CN1CCN(CCOc2cccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)c2)CC1
InChIKey: MMVHNEPFDQHBTM-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 452.56, ALogP 4.47, HBA 6, HBD 2, PSA 80.21, QED 0.43
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: SOUYYRXENUITFU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 1.06, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
InChIKey: RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.85, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): CN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1
InChIKey: IKMDHAUGGJHNHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 8.57 nM (pChEMBL 8.069999694824219)
Descriptors: MW 259.31, ALogP 0.42, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49