lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIKey: XIWDWPLKRGZPJE-PPOHMGSZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 638.63, ALogP 3.53, HBA 12, HBD 5, PSA 199.01, QED 0.14
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: YRPQLLNDNYAISI-SNVNZYQNSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 639.06, ALogP 4.56, HBA 10, HBD 4, PSA 169.55, QED 0.12
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(O)cc1
InChIKey: GTGJPSXOXNMQKV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to human CYP1A1
Measurement: Kd = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 209.2, ALogP 1.2, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): O=C1CCC(=O)N1c1ccc(O)cc1
InChIKey: SWLPIQAFVWFMIR-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to human CYP1A1
Measurement: Kd = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 191.19, ALogP 1.05, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): C=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIKey: MMMULBZZNWSVGW-ZQZBKPNISA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 648.67, ALogP 4.25, HBA 11, HBD 5, PSA 189.78, QED 0.1
Compound (SMILES): COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(Cl)c3oc2=O)ccc1O
InChIKey: LNDDBMXOCFEELJ-CPPKFOPJSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 659.04, ALogP 3.87, HBA 12, HBD 5, PSA 199.01, QED 0.14
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccc(O)c(Cl)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: PXYJHQPQHPIFEE-RGOARWCYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 689.5, ALogP 4.91, HBA 11, HBD 5, PSA 189.78, QED 0.1
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(N)c(C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: AVLLVHYTYQSKBF-PPOHMGSZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 621.64, ALogP 3.7, HBA 11, HBD 5, PSA 195.57, QED 0.11
Compound (SMILES): COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)cc3oc2=O)ccc1O
InChIKey: JURYCYSCKRZQLD-YYZJCXNBSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 624.6, ALogP 3.22, HBA 12, HBD 5, PSA 199.01, QED 0.14
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2)OC1(C)C
InChIKey: QTCIMIHKLNNPCT-MNGFJMBLSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 578.57, ALogP 3.5, HBA 10, HBD 4, PSA 169.55, QED 0.19
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2)OC1(C)C
InChIKey: HCJJVFGHYYFOIL-KUYWTNKVSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 622.63, ALogP 3.83, HBA 11, HBD 5, PSA 189.78, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(Cl)c3oc2=O)ccc1O
InChIKey: NTHCLQNRAKGDET-NQRCANERSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 685.08, ALogP 4.27, HBA 12, HBD 5, PSA 199.01, QED 0.1
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccc(O)c(Cl)c4)c(=O)oc3c2)OC1(C)C
InChIKey: MPBALRDMSMLJTG-VIKLJHTCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 655.06, ALogP 4.26, HBA 11, HBD 5, PSA 189.78, QED 0.1
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: MOLANIOFWMYOSG-NNGOBPNTSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 613.02, ALogP 4.16, HBA 10, HBD 4, PSA 169.55, QED 0.18
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: WZYKNCBLHHYOFY-FWTOBACQSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 657.07, ALogP 4.48, HBA 11, HBD 5, PSA 189.78, QED 0.14
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: OHUMOGWHGJTPKY-ULGXMYAKSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 639.06, ALogP 4.56, HBA 10, HBD 4, PSA 169.55, QED 0.12
Compound (SMILES): CCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(C)c3oc2=O)ccc1O
InChIKey: KCDAVNIYYNEPGO-DBPUXHPHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 650.68, ALogP 4.47, HBA 11, HBD 5, PSA 189.78, QED 0.13
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(N)c(C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: PGIHTKXHNIULIK-FWTOBACQSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 621.64, ALogP 3.7, HBA 11, HBD 5, PSA 195.57, QED 0.11
Compound (SMILES): COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(Cl)c3oc2=O)ccc1O
InChIKey: AKYRQFMQZJFLAE-AUHTVUCRSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 659.04, ALogP 3.87, HBA 12, HBD 5, PSA 199.01, QED 0.14
Compound (SMILES): C=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(C)c3oc2=O)ccc1O
InChIKey: UGFUKEQRKJXIPK-DBPUXHPHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 2787 nM (pChEMBL 5.550000190734863)
Descriptors: MW 648.67, ALogP 4.25, HBA 11, HBD 5, PSA 189.78, QED 0.1
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1F.[Na+]
InChIKey: ISLFLEUBAXYHSW-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 264.3, ALogP 2.93, HBA 2, HBD 1, PSA 54.37, QED 0.91
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1Br.[Na+]
InChIKey: YVNMRWQDSVWHMD-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 325.2, ALogP 3.55, HBA 2, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-RYQGGHCKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-ADSMYIAOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C)c1ccccc(=O)c1O
InChIKey: TUFYVOCKVJOUIR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase after 15 mins by Lineweaver-Burke plot analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 164.2, ALogP 1.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1F
InChIKey: SNSNKHOGRIQHBJ-PSADTEFUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 266.31, ALogP 2.72, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1Br
InChIKey: UHCVEGWROAMUIK-PSADTEFUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 327.22, ALogP 3.34, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1F
InChIKey: SNSNKHOGRIQHBJ-VBIMLKNSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 266.31, ALogP 2.72, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIKey: KBRAYUZSEMVULO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.72, ALogP 2.13, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1c[nH]cn1
InChIKey: WXPWXVFSLOPCOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 allosteric site assessed as 15-HPETE formation by Michaelis-Menten equation analysis
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 390.42, ALogP 3.57, HBA 7, HBD 1, PSA 93.9, QED 0.32
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1
InChIKey: FCAQXYFPTFDQEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human N-terminal His6-tagged platelet 12-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.83, ALogP 4.48, HBA 6, HBD 0, PSA 65.22, QED 0.36
Compound (SMILES): CCCC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCNCCCCNCCCN
InChIKey: SWPVFHZSTTYORI-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 425.66, ALogP 2.06, HBA 5, HBD 5, PSA 108.28, QED 0.22
Compound (SMILES): Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: PWZLUGHNDYWEDU-QHCPKHFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.44, ALogP 3.39, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(C#CCF)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: JSGHRZJQFUOCAI-OAQYLSRUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.38, ALogP 3.09, HBA 4, HBD 1, PSA 67.92, QED 0.61
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(C)CC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BPTSKIQPUKLKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.68, ALogP 3.23, HBA 6, HBD 2, PSA 100.67, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccccc2)c1
InChIKey: QKLZHVMWTSBUFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UPPLJERIZONGME-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.23, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OSMYMXKHKOTLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): O=C(OCC(Cl)(Cl)Cl)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: SIPHVHFVEKBHKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 343.6, ALogP 4.24, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccccc3)c(CN)c(C)nc2n1
InChIKey: AEGFXJNHKPNNAZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.44, QED 0.61
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
InChIKey: PEFPYUBFXFOFOB-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 581.58, ALogP 7.26, HBA 4, HBD 1, PSA 50.8, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCCCCCCN(C)CCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JGRAAQQKBSBAQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 621.1, ALogP 8.33, HBA 5, HBD 2, PSA 76.18, QED 0.14
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc2ccccc2c1
InChIKey: HVPCZZNYFVJIQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged 15-LOX-1 R402L mutant expressed in sf9 cells using arachidonic acid or linoleic acid as substrate by UV-Visible spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.52, ALogP 6, HBA 6, HBD 0, PSA 65.22, QED 0.19
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CC1
InChIKey: YSSBTWFASLVAGY-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.65, ALogP 1.67, HBA 5, HBD 5, PSA 108.28, QED 0.23
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1
InChIKey: UIRMNVOEQMAKFM-DEOSSOPVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 465.73, ALogP 2.84, HBA 5, HBD 5, PSA 108.28, QED 0.21
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RSGXPXYCPXXANJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 545.71, ALogP 3.62, HBA 6, HBD 2, PSA 100.67, QED 0.33
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)c(OC)cc1-c1ccccc1
InChIKey: TWSMBNBBXDQFQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cn1
InChIKey: IHWKYASJAJITBL-MSGZWQTISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.59, ALogP 4.89, HBA 6, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): COc1ccccc1-c1cn2c(-c3cccc(Cl)c3)c(CN)c(C)nc2n1
InChIKey: ZMMBJQQNUYVVPU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.86, ALogP 4.49, HBA 5, HBD 1, PSA 65.44, QED 0.57
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(Cl)cccc3Cl)c(CN)c(C)nc2n1
InChIKey: MNHKEFANVUMARF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: SBNVERXJWAXIID-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 311.37, ALogP 2.94, HBA 7, HBD 2, PSA 83.79, QED 0.61
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)c1
InChIKey: ZZJKLZVQEWRMEE-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 375.35, ALogP 5.71, HBA 3, HBD 1, PSA 51.47, QED 0.64
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc2[nH]ccc12
InChIKey: QAGFDTOVQKCZRK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  1390 nM (pChEMBL 5.85699987411499)
Descriptors: MW 439.5, ALogP 5.32, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2s1
InChIKey: DEFCRCHSGYRKLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human N-terminal His6-tagged platelet 12-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.55, ALogP 6.06, HBA 7, HBD 0, PSA 65.22, QED 0.18
Compound (SMILES): CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
InChIKey: GASOVDDSXLJYME-HSZRJFAPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.44, ALogP 3.92, HBA 4, HBD 1, PSA 67.92, QED 0.73
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N
InChIKey: ZSIZOKHLIKKQIV-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.41, ALogP 3.56, HBA 4, HBD 1, PSA 67.92, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: HRZCRLOCDHAARI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.64, ALogP 3.32, HBA 6, HBD 2, PSA 106.66, QED 0.39
Compound (SMILES): COc1cc(-c2ccccc2)ccc1C(C)C#Cc1c(C)nc(N)nc1N
InChIKey: DATCFVVEPPDLRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)c(Cl)c3)c(CN)c(C)nc2n1
InChIKey: VOIZMTCGVKBUCQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): COc1ccccc1-c1cn2c(-c3cccc(F)c3)c(CN)c(C)nc2n1
InChIKey: STJFISCADFIYRS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 3.98, HBA 5, HBD 1, PSA 65.44, QED 0.6
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCOCC3(C)C)ns2)n1
InChIKey: SGRYPBLWIZFTHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 424.53, ALogP 3.24, HBA 9, HBD 2, PSA 96.26, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
InChIKey: YXVUTFYHKBJJGL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.33, ALogP 5.11, HBA 4, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2coc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: KCCVSMYYGNCIPX-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.33, ALogP 5.11, HBA 4, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: MKIVNRWVNSAMHK-IQCGEYIDSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 525.72, ALogP 2.94, HBA 6, HBD 0, PSA 86.71, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: VHQZXUBTPDOCIZ-GGSCPBHOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 2.4, HBA 5, HBD 2, PSA 110.96, QED 0.75
Compound (SMILES): CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: RIIMHERUTFJZHJ-HXUWFJFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.37, ALogP 2.69, HBA 4, HBD 1, PSA 67.92, QED 0.84
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RNVCNJNMDXFPJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 532.67, ALogP 3.71, HBA 6, HBD 2, PSA 106.66, QED 0.34
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: AZGMUHIQNYBMER-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 502.64, ALogP 4.06, HBA 5, HBD 2, PSA 97.43, QED 0.38
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIKey: ZUUXQQXURVQFGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 4.91, HBA 6, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)c1nc2ccc(OC)cc2c(Nc2ccc(OC)cc2)c1Cl
InChIKey: DPSHILIRGGPLQK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.86, ALogP 5.54, HBA 7, HBD 1, PSA 78.91, QED 0.43
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)c(F)c3)c(CN)c(C)nc2n1
InChIKey: LMLCTSYWNQYECG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.85, ALogP 4.63, HBA 5, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(C)c(F)c3)c(CN)c(C)nc2n1
InChIKey: FSDYNCFUOXFLKJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.44, ALogP 4.29, HBA 5, HBD 1, PSA 65.44, QED 0.58
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCCC3(C)C)ns2)n1
InChIKey: VNVLNNHKVAWQGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.56, ALogP 4.39, HBA 8, HBD 2, PSA 87.03, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1
InChIKey: MVGGMGIREUKECP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 377.32, ALogP 4.5, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2csc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: SQMRGZVDASANKI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.4, ALogP 5.58, HBA 4, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccccc1
InChIKey: ZANDCCMLBMLTSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human N-terminal His6-tagged platelet 12-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 4.84, HBA 6, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(NCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: PIGCMQJSUGPKFX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.48, HBA 6, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): CCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: GRSRJXGZMHCKBH-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 397.43, ALogP 3.47, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): Cc1c(C(=O)NCCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NEUZRRALKRBPKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.67, ALogP 4.45, HBA 5, HBD 2, PSA 97.43, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VKJNWDURLKJQDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 514.65, ALogP 4.15, HBA 5, HBD 1, PSA 88.64, QED 0.43
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Agonist activity at human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in Xenopus oocytes at 1 to 10 uM by patch clamp technique
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.37, ALogP 3.99, HBA 4, HBD 1, PSA 64.21, QED 0.74
Compound (SMILES): Cc1ccccc1Nc1nc(-c2ccccc2)c(C(=O)Nc2cccnc2)s1
InChIKey: UMDYWJMXLQFIAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ZYIZUKLWBDRLLP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.85, ALogP 4.68, HBA 5, HBD 1, PSA 102.98, QED 0.66
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(C(F)(F)F)c(F)c3)c(CN)c(C)nc2n1
InChIKey: VUEZMYBXEYQCHC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.4, ALogP 5, HBA 5, HBD 1, PSA 65.44, QED 0.46
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)c(C(F)(F)F)c3)c(CN)c(C)nc2n1
InChIKey: GXEKVCVZSNLQEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.86, ALogP 5.51, HBA 5, HBD 1, PSA 65.44, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)c1
InChIKey: RXFRPDBUNFLLMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.93, ALogP 5.14, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)cc1
InChIKey: NPXAYALGNZFOHV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.93, ALogP 5.14, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCc1ccco1
InChIKey: NLRRMYLAONBHPG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 536.69, ALogP 4.43, HBA 11, HBD 2, PSA 112.31, QED 0.3
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2nsc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: VSNJWSYUSIWFGS-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.39, ALogP 4.97, HBA 5, HBD 1, PSA 64.11, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: ZAXMOONEIUJTOM-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.36, ALogP 4.91, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc(F)c1
InChIKey: ZAZXFGXODMEUJQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human N-terminal His6-tagged platelet 12-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 4.98, HBA 6, HBD 0, PSA 65.22, QED 0.26
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)cc1
InChIKey: BZGQMGJZXODGJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 418.45, ALogP 4.98, HBA 6, HBD 0, PSA 65.22, QED 0.26
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: JFVCKHOQNLFVNL-OAQYLSRUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 444.39, ALogP 3.82, HBA 5, HBD 1, PSA 80.81, QED 0.49
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)N=C1N
InChIKey: GABMJOBOOPAAAJ-HSZRJFAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.44, ALogP 3.81, HBA 4, HBD 1, PSA 67.92, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCCN2CCCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ILTCNPRHWNWLRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.68, ALogP 4.59, HBA 5, HBD 2, PSA 97.43, QED 0.35
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: ONTSMJZUEVWBHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A in rat hippocampal membranes incubated for 20 mins by radioligand binding assay
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 326.44, ALogP 3.07, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIKey: HTDSMOBGCNRBHQ-RMKNXTFCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Korea/01310/2001 (H9N2)) neuraminidase after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 18570 nM (pChEMBL 4.730000019073486)
Descriptors: MW 314.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(C)cc(C)cc3C)c(CN)c(C)nc2n1
InChIKey: JHNQGPSFJKISPR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.5, ALogP 4.76, HBA 5, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(F)cc(C)cc3F)c(CN)c(C)nc2n1
InChIKey: YPYPVRFZWSEXSI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.43, ALogP 4.43, HBA 5, HBD 1, PSA 65.44, QED 0.56
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: CRWGPWWLHMHOMR-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.37, ALogP 5.52, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIKey: QLGKRCSGYMDFCH-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.37, ALogP 5.52, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2
InChIKey: SBCGRJJTBCEEND-PYEGBPRMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)c(F)c1
InChIKey: PZFJYEFQIBGVIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human N-terminal His6-tagged platelet 12-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.44, ALogP 5.12, HBA 6, HBD 0, PSA 65.22, QED 0.25
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: OMAQNCHXLTWMDV-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.4, ALogP 3.52, HBA 5, HBD 1, PSA 80.81, QED 0.63
Compound (SMILES): CC(C)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: UPNDWOIUFRVACM-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 397.43, ALogP 3.33, HBA 4, HBD 1, PSA 67.92, QED 0.81