lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(Cc2ccc(C#CCCO)cc2)c(=O)[nH]c1=O
InChIKey: GHOBWEVUPWSUIV-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 284.31, ALogP 0.63, HBA 4, HBD 2, PSA 75.09, QED 0.81
Compound (SMILES): Cc1cn(Cc2ccc(CCCCO)cc2)c(=O)[nH]c1=O
InChIKey: DCEFBAVTYSAPRO-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 288.35, ALogP 1.21, HBA 4, HBD 2, PSA 75.09, QED 0.78
Compound (SMILES): O=C(O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIKey: GUIUESFNWCGBNO-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 322.75, ALogP 1.65, HBA 4, HBD 2, PSA 92.16, QED 0.85
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NS(=O)(=O)c3ccccc3)nc3ccccc3n12
InChIKey: INSZBXCQGOSLJV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 417.45, ALogP 2.83, HBA 7, HBD 1, PSA 98.36, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3c(NS(=O)(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: VCYUGUJKIBPHHS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 447.48, ALogP 2.84, HBA 8, HBD 1, PSA 107.59, QED 0.44
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NS(=O)(=O)c3ccccc3)nc3c([N+](=O)[O-])cccc3n12
InChIKey: MHTPWZSQDNOVJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 462.45, ALogP 2.74, HBA 9, HBD 1, PSA 141.5, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: SJDSQTGTHUFKHL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.38, ALogP 1.4, HBA 7, HBD 1, PSA 98.36, QED 0.6
Compound (SMILES): COc1cc(Nc2cncc(-c3cccc(NC(C)=O)c3)c2)cc(OC)c1OC
InChIKey: RFWVAJYFTBJQFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.44, ALogP 4.48, HBA 6, HBD 2, PSA 81.71, QED 0.62
Compound (SMILES): COc1cc(Nc2cncc(Nc3ccc(NC(C)=O)cc3)n2)cc(OC)c1OC
InChIKey: CDCSUDFIXLBRCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.45, ALogP 3.95, HBA 8, HBD 3, PSA 106.63, QED 0.51
Compound (SMILES): COc1cc(Nc2cncc(Nc3ccccc3)n2)cc(OC)c1OC
InChIKey: CPNUEMWHACQFFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.39, ALogP 3.99, HBA 7, HBD 2, PSA 77.53, QED 0.67
Compound (SMILES): COc1cc(Nc2cncc(Nc3ccncc3)n2)cc(OC)c1OC
InChIKey: FWUVOKGKHMWHSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 353.38, ALogP 3.38, HBA 8, HBD 2, PSA 90.42, QED 0.67
Compound (SMILES): COc1cc(Nc2cncc(Nc3cccc(NC(C)=O)c3)n2)cc(OC)c1OC
InChIKey: GCJGSVPTCNTPIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.45, ALogP 3.95, HBA 8, HBD 3, PSA 106.63, QED 0.51
Compound (SMILES): Cc1c(C[C@@H](C)C(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cc1
InChIKey: TZGGJKMAPZGDSV-CYBMUJFWSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 3.09, HBA 5, HBD 3, PSA 104.45, QED 0.71
Compound (SMILES): N=C(CF)Nc1cccc(CN)c1
InChIKey: AIYKCDKFCIADCI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 181.21, ALogP 1.5, HBA 2, HBD 3, PSA 61.9, QED 0.49
Compound (SMILES): N/C(CF)=N\c1cccc(CO)c1
InChIKey: PPQWWAOFZKVUOS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 182.2, ALogP 1.14, HBA 2, HBD 2, PSA 58.61, QED 0.54
Compound (SMILES): N=C(Nc1cccc(CN)c1)c1ccccn1
InChIKey: LGMPWSAIZBFUPS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 226.28, ALogP 1.98, HBA 3, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): Cc1csc(N)n1
InChIKey: OUQMXTJYCAJLGO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 114.17, ALogP 1.03, HBA 3, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UVDYJMKGYKBGSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 0.162 nM (pChEMBL 9.789999961853027)
Descriptors: MW 535.78, ALogP 7.56, HBA 5, HBD 2, PSA 53.08, QED 0.18
Compound (SMILES): C=CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PHRVGMJSBWTKQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 4.191 nM (pChEMBL 8.380000114440918)
Descriptors: MW 547.79, ALogP 7.72, HBA 5, HBD 2, PSA 53.08, QED 0.13
Compound (SMILES): OCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NYCDMZJSIBQLQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 0.1191 nM (pChEMBL 9.920000076293945)
Descriptors: MW 551.78, ALogP 6.53, HBA 6, HBD 3, PSA 73.31, QED 0.16
Compound (SMILES): c1ccc2c(NCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)c3c(nc2c1)CCCC3
InChIKey: SBMAHPAASJBGAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 0.1359 nM (pChEMBL 9.869999885559082)
Descriptors: MW 562.81, ALogP 6.46, HBA 6, HBD 2, PSA 56.32, QED 0.22
Compound (SMILES): c1cc(CCNc2c3c(nc4ccccc24)CCCC3)cc(CCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: ODQNIVRICPGBHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 1.718 nM (pChEMBL 8.770000457763672)
Descriptors: MW 526.73, ALogP 7.85, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): c1cc(CCNc2c3c(nc4ccccc24)CCCC3)nc(CCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: HVCRYLOYMWRHDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 0.768 nM (pChEMBL 9.119999885559082)
Descriptors: MW 527.72, ALogP 7.24, HBA 5, HBD 2, PSA 62.73, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1
InChIKey: SJEVPUZIVUJQPK-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 mins by fluorometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 479.06, ALogP 4.16, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): C=C[C@@H]1[C@H]2C=C(CO)C[C@]1(N)c1ccc(=O)[nH]c1C2
InChIKey: KKOQTAOXNQUZKU-FIXISWKDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase from bovine erythrocyte
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.32, ALogP 0.83, HBA 3, HBD 3, PSA 79.11, QED 0.69
Compound (SMILES): NCCc1c2c(c(Br)c3c1OCCC3)OCCC2
InChIKey: PAFZDNLBBBZEKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 312.21, ALogP 2.6, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCCC3)OCCC2
InChIKey: PDCVVUDZIAVPTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 326.23, ALogP 2.99, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): NCCc1c2c(c(Br)c3c1OCC3)OCCC2
InChIKey: VOQWACFRDPJQQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCC3)OCCC2
InChIKey: WYFSZAHECAHNFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 312.21, ALogP 2.6, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): NCCc1c2c(c(Br)c3c1OCCC3)OCC2
InChIKey: KMZDCEBLJLWKDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCCC3)OCC2
InChIKey: BDTCKVILHJNNEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 312.21, ALogP 2.6, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3ccoc13)OCCC2
InChIKey: OEZJAFWOXYNISY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 310.19, ALogP 3.41, HBA 3, HBD 1, PSA 48.39, QED 0.92
Compound (SMILES): NC(=O)CCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: CEPQTIJLXHPZLS-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 366.21, ALogP 1.16, HBA 4, HBD 2, PSA 97.95, QED 0.8
Compound (SMILES): NC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIKey: ZABZTMRNFIJNRK-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 321.76, ALogP 1.05, HBA 4, HBD 2, PSA 97.95, QED 0.83
Compound (SMILES): Cc1cn(Cc2ccc(CCCCC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: LQAAOAOFFCWKBU-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 316.36, ALogP 1.69, HBA 4, HBD 2, PSA 92.16, QED 0.76
Compound (SMILES): Cc1cn(Cc2ccc(CCCCC(N)=O)cc2)c(=O)[nH]c1=O
InChIKey: BRDBMYGTVZPMJF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 315.37, ALogP 1.09, HBA 4, HBD 2, PSA 97.95, QED 0.75
Compound (SMILES): O=C(O)CCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: MNMBOFSGYFKNCX-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 381.23, ALogP 2.14, HBA 4, HBD 2, PSA 92.16, QED 0.72
Compound (SMILES): COc1ccc(-n2nc3c(NS(C)(=O)=O)nc4ccccc4n3c2=O)cc1
InChIKey: HAUVFNFZIRMOAH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 385.41, ALogP 1.41, HBA 8, HBD 1, PSA 107.59, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: YEULDWCDACRTPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.38, ALogP 1.31, HBA 9, HBD 1, PSA 141.5, QED 0.4
Compound (SMILES): CS(=O)(=O)N(c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)S(C)(=O)=O
InChIKey: BPGHJNHOHZMYDJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 433.47, ALogP 0.76, HBA 9, HBD 0, PSA 123.71, QED 0.47
Compound (SMILES): COc1ccc(-n2nc3c(N(S(C)(=O)=O)S(C)(=O)=O)nc4ccccc4n3c2=O)cc1
InChIKey: GBCQZQVNIWDCGI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 463.5, ALogP 0.77, HBA 10, HBD 0, PSA 132.94, QED 0.42
Compound (SMILES): COc1cc(Nc2cncc(Nc3ccc(O)cc3)n2)cc(OC)c1OC
InChIKey: LNDAKQXMRORUPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 368.39, ALogP 3.7, HBA 8, HBD 3, PSA 97.76, QED 0.54
Compound (SMILES): COc1cc(Nc2cncc(Nc3cccc(F)c3)n2)cc(OC)c1OC
InChIKey: GBFBHEHPQKZOPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.38, ALogP 4.13, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): COc1cc(Nc2cncc(Nc3ccc(F)cc3)n2)cc(OC)c1OC
InChIKey: UFVNDLBKBPWIDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 370.38, ALogP 4.13, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc4ccccc34)n2)cc(OC)c1OC
InChIKey: XHELPAXZVJVVIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.44, ALogP 5.19, HBA 7, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: JXIUOUKKRBMRQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 5.19, HBA 7, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): O=C(CCc1csc(-c2ccc(O)cc2Cl)n1)Nc1ccccc1C(=O)O
InChIKey: ZCZNZCUMJUQXPA-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.86, ALogP 4.44, HBA 5, HBD 3, PSA 99.52, QED 0.57
Compound (SMILES): CC(CC(=O)NC1=C(C(=O)O)CCCC1)c1csc(-c2ccc(O)cc2Cl)n1
InChIKey: XASWVYZEEHXQCU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 420.92, ALogP 4.69, HBA 5, HBD 3, PSA 99.52, QED 0.63
Compound (SMILES): Cc1cnc(N)s1
InChIKey: GUABFMPMKJGSBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 114.17, ALogP 1.03, HBA 3, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): Cc1[nH]c(=N)sc1C
InChIKey: XMXLBDNVSIHRRA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 128.2, ALogP 1.17, HBA 2, HBD 2, PSA 39.64, QED 0.53
Compound (SMILES): Nc1nc(CCc2ccccc2)cs1
InChIKey: WQYMCEKSLAATHB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 204.3, ALogP 2.51, HBA 3, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): Brc1ccc(OCCCCn2ccnc2)cc1
InChIKey: NXYDWSHWKLXSEW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 295.18, ALogP 3.5, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): Brc1ccc(OCCCCCCn2ccnc2)cc1
InChIKey: IRYGYHMJDFFKNF-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate incubated for 60 mins by spectrometry based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.23, ALogP 4.29, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(OCCCn2ccnc2)cc1
InChIKey: UPPBSFIELHPVBR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 270.25, ALogP 3.37, HBA 3, HBD 0, PSA 27.05, QED 0.78
Compound (SMILES): FC(F)(F)c1ccc(OCCCCn2ccnc2)cc1
InChIKey: QOGQQHVOUJIZOD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 284.28, ALogP 3.76, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): c1ccc2c(NCCc3ccc(CCNc4c5c(nc6ccccc46)CCCC5)cc3)c3c(nc2c1)CCCC3
InChIKey: DKBNUKQRQVQZQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 526.73, ALogP 7.85, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): Cc1cc(CCNc2c3c(nc4ccccc24)CCCC3)cc(CCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: PDVMFDQSGABTJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 540.76, ALogP 8.16, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): c1ccc2c(NCCc3cocc3CCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: UFCRJTDWAAXRMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 13.27 nM (pChEMBL 7.880000114440918)
Descriptors: MW 516.69, ALogP 7.44, HBA 5, HBD 2, PSA 62.98, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1
InChIKey: VHSVVBYZUFKCOP-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 mins by fluorometric analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 495.05, ALogP 3.86, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(I)cc(I)c1O
InChIKey: GAYGTBYXOPCGGL-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 557.13, ALogP 5.65, HBA 3, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): CNC(=O)CN1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1
InChIKey: AJLILYAPRHIFAS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.44, ALogP 1.41, HBA 7, HBD 2, PSA 87.45, QED 0.71
Compound (SMILES): CN(c1nccc(-c2cnc3ccccn23)n1)C1CCNCC1
InChIKey: UWOKGOQORAHTBX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.39, ALogP 1.98, HBA 6, HBD 1, PSA 58.35, QED 0.8
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: DYJBCVKMYPRGRR-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: HKMJCOCCPVLYPB-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NCCc2ccc(C(O)c3ccccc3)cc2)cc1
InChIKey: SEEKXMUMAGSBBK-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.48, ALogP 3.16, HBA 4, HBD 2, PSA 90.19, QED 0.65
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(CCNS(=O)(=O)c3ccc(C#N)cc3)cc2)cc1
InChIKey: LOSYVPNNUVUCEL-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.55, ALogP 3.81, HBA 4, HBD 1, PSA 73.2, QED 0.6
Compound (SMILES): O=S(=O)(NCCc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1ccc(Cl)cc1
InChIKey: YDDBKERALRTSKE-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.02, ALogP 5.12, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C(O)CCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIKey: YIJRHPWRFSQUMC-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.77, ALogP 2.04, HBA 4, HBD 2, PSA 92.16, QED 0.76
Compound (SMILES): NC(=O)CCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: MSRIHQUXYHTBAR-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 380.24, ALogP 1.55, HBA 4, HBD 2, PSA 97.95, QED 0.71
Compound (SMILES): Cc1cn(Cc2ccc(C#CCCCC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: QIBPSZUENHCTBW-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 326.35, ALogP 1.5, HBA 4, HBD 2, PSA 92.16, QED 0.64
Compound (SMILES): Cc1cn(Cc2ccc(CCCCCC(N)=O)cc2)c(=O)[nH]c1=O
InChIKey: MOZTUKMQMWQZTL-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 329.4, ALogP 1.48, HBA 4, HBD 2, PSA 97.95, QED 0.72
Compound (SMILES): O=C(O)CCCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: RQLOSGIEXNOVDH-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 395.25, ALogP 2.53, HBA 4, HBD 2, PSA 92.16, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: VIBOPLGOAIYGMR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.44, ALogP 3.36, HBA 6, HBD 2, PSA 93.32, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)NCc4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: BZBPDOMOOAFDFM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.46, ALogP 3.36, HBA 7, HBD 2, PSA 102.55, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: ULHVVVYPSQOVIK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.43, ALogP 3.26, HBA 8, HBD 2, PSA 136.46, QED 0.31
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: TXXMXNKTAHMIAM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.42, ALogP 3, HBA 7, HBD 2, PSA 110.39, QED 0.46
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccccc3)n2)cc(OC)c1OC
InChIKey: JGFQXZNMHKPSME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 353.38, ALogP 4.04, HBA 7, HBD 1, PSA 74.73, QED 0.69
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccncc3)n2)cc(OC)c1OC
InChIKey: KXNQDPMBAZZLDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.37, ALogP 3.43, HBA 8, HBD 1, PSA 87.62, QED 0.69
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccnc3)n2)cc(OC)c1OC
InChIKey: OVLFURDMHZJLCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.37, ALogP 3.43, HBA 8, HBD 1, PSA 87.62, QED 0.69
Compound (SMILES): COc1cc(Nc2cncc(Sc3cccc4ccccc34)n2)cc(OC)c1OC
InChIKey: BDJYSNDBFUBGRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 419.51, ALogP 5.55, HBA 7, HBD 1, PSA 65.5, QED 0.42
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc4c3CCCC4)n2)cc(OC)c1OC
InChIKey: HKMLAPDVSPCPSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 407.47, ALogP 4.92, HBA 7, HBD 1, PSA 74.73, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(OCCCCCCn2ccnc2)cc1
InChIKey: VGYPTWMBYWZKOI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 312.33, ALogP 4.54, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Brc1ccccc1OCCCCn1ccnc1
InChIKey: ITQSGIJZBMXRMD-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 295.18, ALogP 3.5, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): Brc1cccc(OCCCCn2ccnc2)c1
InChIKey: QWYZAVYFCGPMDM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 295.18, ALogP 3.5, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): Brc1ccc(OCCn2ccnc2)cc1
InChIKey: ZVSKOSCGJSFYKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.13, ALogP 2.72, HBA 3, HBD 0, PSA 27.05, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc(OCCn2ccnc2)cc1
InChIKey: LNTUFKPPLGUTBG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.23, ALogP 2.98, HBA 3, HBD 0, PSA 27.05, QED 0.84
Compound (SMILES): N[C@@H](CCCc1cnc[nH]1)C(=O)O
InChIKey: NPEYEGLHWCRYHJ-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 183.21, ALogP 0.14, HBA 3, HBD 3, PSA 92, QED 0.61
Compound (SMILES): N[C@@H](CCCCc1cnc[nH]1)C(=O)O
InChIKey: MKOSHMLLEVRLFO-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 197.24, ALogP 0.53, HBA 3, HBD 3, PSA 92, QED 0.58
Compound (SMILES): N[C@@H](CCCCCc1cnc[nH]1)C(=O)O
InChIKey: UDDLZJGTLYJLKJ-VIFPVBQESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 211.26, ALogP 0.92, HBA 3, HBD 3, PSA 92, QED 0.58
Compound (SMILES): C[N+](C)(C)c1cccc(C(=O)C(F)(F)F)c1
InChIKey: JIBZSTPMDKSJOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 232.22, ALogP 2.63, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): c1ccn2c(-c3ccnc(OC4CCNCC4)n3)cnc2c1
InChIKey: LRUYYHYHACYRQS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 295.35, ALogP 1.92, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CN(c1nccc(-c2cnc3ccccn23)n1)C1CCCCC1
InChIKey: HYNNWLVWJXWXFO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.4, ALogP 3.56, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIKey: RFZOKJQQTZLOBO-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 399.33, ALogP 4.93, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIKey: VTAMJLRZTZEHBO-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.33, ALogP 4.93, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(I)cc13)C2
InChIKey: IGIFNSQJPOGUFY-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.33, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(I)cc13)C2
InChIKey: BZXPKSLKLWOLEJ-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 446.33, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccc(-c3ccncc3)c2)CC1
InChIKey: CHUJGKLCCMSDCY-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.96, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc(-c3ccncc3)cc2)CC1
InChIKey: FRFFVTOKDNTDQC-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.96, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(-c3ccncc3)cc2)CC1
InChIKey: ZVSOQMNOCJWZQN-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.9, ALogP 4.36, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): Clc1ccc(CN2CCN(Cc3ccc(-c4ccncc4)cc3)CC2)cc1
InChIKey: IDJVQGABBCXBQJ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 377.92, ALogP 4.72, HBA 3, HBD 0, PSA 19.37, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3ccc(-c4ccncc4)cc3)CC2)cc1
InChIKey: STWOQQQJHAAPIW-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.48, ALogP 3.72, HBA 4, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): O=C(O)CCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIKey: LKHRJTDHHBSRDF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 350.8, ALogP 2.43, HBA 4, HBD 2, PSA 92.16, QED 0.72
Compound (SMILES): NC(=O)CCCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: FRJBYYSVHFFYTE-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 394.27, ALogP 1.94, HBA 4, HBD 2, PSA 97.95, QED 0.67
Compound (SMILES): NC(=O)CCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIKey: FBXMRWZPZORAGU-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 349.82, ALogP 1.83, HBA 4, HBD 2, PSA 97.95, QED 0.71
Compound (SMILES): O=C(Nc1cccc(I)c1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: DVZVMTRMOQLIJQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 522.31, ALogP 4.28, HBA 6, HBD 2, PSA 93.32, QED 0.35
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(OCc3ccccc3)nc3ccccc3n12
InChIKey: OJGDXIRWEDPHFM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.4, ALogP 3.61, HBA 6, HBD 0, PSA 61.42, QED 0.49
Compound (SMILES): COc1ccc(-n2nc3c(OCc4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: YAHXKLDUARWMJJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 398.42, ALogP 3.62, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc4[nH]ccc34)n2)cc(OC)c1OC
InChIKey: UEFRPRBURSHLSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 392.42, ALogP 4.52, HBA 7, HBD 2, PSA 90.52, QED 0.48
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc4c(c3)OC(=O)CC4)n2)cc(OC)c1OC
InChIKey: WPQIHJNEPXGQCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 423.43, ALogP 3.89, HBA 9, HBD 1, PSA 101.03, QED 0.45
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccnc4ccccc34)n2)cc(OC)c1OC
InChIKey: ZYSUAIQBODJHIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.43, ALogP 4.59, HBA 8, HBD 1, PSA 87.62, QED 0.48
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc4ncccc34)n2)cc(OC)c1OC
InChIKey: OJILGBVLZVOBKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.43, ALogP 4.59, HBA 8, HBD 1, PSA 87.62, QED 0.48
Compound (SMILES): N[C@@H](CCCc1cncn1-c1ccccc1)C(=O)O
InChIKey: HVGGNANEAHMIQV-ZDUSSCGKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 259.31, ALogP 1.61, HBA 4, HBD 2, PSA 81.14, QED 0.83
Compound (SMILES): N[C@@H](CCCCc1cncn1-c1ccccc1)C(=O)O
InChIKey: IZWJIYSVAJFENS-AWEZNQCLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 2, HBA 4, HBD 2, PSA 81.14, QED 0.76
Compound (SMILES): N[C@@H](CCCCCc1cncn1-c1ccccc1)C(=O)O
InChIKey: GSMRKALFUGBXQA-HNNXBMFYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 287.36, ALogP 2.39, HBA 4, HBD 2, PSA 81.14, QED 0.73
Compound (SMILES): Cc1nccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: SDQNOFICLCGYFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 245.24, ALogP 1.98, HBA 5, HBD 0, PSA 78.03, QED 0.47
Compound (SMILES): CCOP(=O)(C#N)N(C)C
InChIKey: PJVJTCIRVMBVIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to human AChE
Measurement: Kd = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 162.13, ALogP 1.26, HBA 3, HBD 0, PSA 53.33, QED 0.59
Compound (SMILES): c1cc(NC2CCNCC2)nc(-c2n[nH]c3ccccc23)c1
InChIKey: JIVKWFIJGHPRQL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 293.37, ALogP 2.79, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): c1cc(NC2CCNCC2)nc(-c2cncc3ccccc23)c1
InChIKey: HESOFZNOYUEAKZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1934 nM (pChEMBL 5.710000038146973)
Descriptors: MW 304.4, ALogP 3.46, HBA 4, HBD 2, PSA 49.84, QED 0.78
Compound (SMILES): O=C1C(O)=C(Cc2ccc(OCc3ccccc3)cc2)C(=O)c2ccccc21
InChIKey: MTPFUCWSRNDEPL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88275
Assay: Displacement of [3H]rosigliatzone from PPARgamma in rat adipocytes
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 370.4, ALogP 4.7, HBA 4, HBD 1, PSA 63.6, QED 0.71
Compound (SMILES): O=C1C(O)=C(Cc2ccc(OCc3ccccc3F)cc2)C(=O)c2ccccc21
InChIKey: HUXVLJGHSSRDSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88275
Assay: Displacement of [3H]rosigliatzone from PPARgamma in rat adipocytes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.39, ALogP 4.84, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CN(C)Cc1ccc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: VEDVILGCCMXGNI-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.91, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CN(C)Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: DGAWUPZWGOHIQW-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 407.97, ALogP 2.91, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CN(C)Cc1ccc(CN2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: MOKWPDFGPGIYBY-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.46, ALogP 3.6, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1
InChIKey: GFLWOSXFPVPSKP-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.02, ALogP 2.6, HBA 5, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(-n3ccnc3)cc2)CC1
InChIKey: JWVAMUPSPZLZSM-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of 2,3-oxidosqualene-lanosterol cyclase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.88, ALogP 3.48, HBA 4, HBD 0, PSA 41.37, QED 0.7