lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CN1Cc2cccc3[nH]c(=S)n(c23)[C@@H](C)[C@H]1C
InChIKey: SKLPNFSHFWPICS-NEPJUHHUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 287.43, ALogP 4.39, HBA 3, HBD 1, PSA 23.96, QED 0.79
Compound (SMILES): C[C@H]1[C@H](C)n2c(=S)[nH]c3cccc(c32)CN1CC1CC1
InChIKey: QKENLRCEOGQNQI-QWRGUYRKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 287.43, ALogP 3.87, HBA 3, HBD 1, PSA 23.96, QED 0.85
Compound (SMILES): CC(C)=CN1Cc2cccc3[nH]c(=S)n(c23)[C@@H](C)[C@@H]1C
InChIKey: SKLPNFSHFWPICS-RYUDHWBXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 287.43, ALogP 4.39, HBA 3, HBD 1, PSA 23.96, QED 0.79
Compound (SMILES): Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
InChIKey: YCLREGRRHGLOAK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Tight-binding assay: Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20° C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H to NAD(P)+ at 340 nm (Figure US10071965-20180911-P00001=6220 M−1 cm−1). For saFabI, the reaction mixture was identical to that described previously for progress curve experiments (Schiebel et al. (2012). Structure 20:802-13). For ecFabI, the final reaction mixture contained ecFabI (75 nM), trans-2-butenoyl-CoA (800 μM; Sigma and Advent Bio), NADH (300 μM; Sigma), NAD+ (400 μM; Sigma), and inhibitor (2 v/v % DMSO) in 50 mM potassium phosphate, pH 7.5, 150 mM NaCl, 8 v/v % glycerol. For InhA, the final reaction mixture contained InhA (100 nM), trans-2-octenoyl-CoA (200 μM), NADH (250 μM), NAD+ (200 μM), and inhibitor (2 v/v % DMSO) in 30 mM PIPES, pH 6.8, 150 mM NaCl, 1 mM EDTA, 8 v/v % glycerol. The resulting curves were fit to the Morrison and Walsh integrated rate equation (Equation 1) (Morrison et al.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 340.45, ALogP 3.47, HBA 5, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: UHAYSTCWGQPHKI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cells assessed as PGE2 production preincubated for 10 mins
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: PQKLMAZXCPRECG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(F)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: FNNNPQJKSPSKKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.39, ALogP 4.93, HBA 3, HBD 2, PSA 62.32, QED 0.51
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(F)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: KRNFOZRWSABMSM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.39, ALogP 4.93, HBA 3, HBD 2, PSA 62.32, QED 0.51
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Br)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: MYKRTAFWBNRYFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.29, ALogP 5.56, HBA 3, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): O=S(=O)(Nc1c(Cl)c(Cl)c(NS(=O)(=O)c2ccccc2)c(Cl)c1Cl)c1ccccc1
InChIKey: MGWQBOXYCUJGJI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.25, ALogP 5.9, HBA 4, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): O=S(=O)(Nc1c(F)c(F)c(NS(=O)(=O)c2ccc(Cl)cc2)c(F)c1F)c1ccc(Cl)cc1
InChIKey: VRBITZWUMGAWAM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 529.32, ALogP 5.15, HBA 4, HBD 2, PSA 92.34, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2F)cc1)c1ccccc1F
InChIKey: LVOAYQJJANPWSW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.45, ALogP 3.57, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)c1cccc(F)c1
InChIKey: CGXMXGZLUZSDDD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.45, ALogP 3.57, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JQZJACVYMPKVDS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 543.05, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: DRQZZNDGMBNKEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 529.02, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: AQZAJVBRYMBFPK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 512.57, ALogP 1.75, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: XTTKWTJWEDQVCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 526.59, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): O=C(CCCCCCC(=O)NCCc1ccccc1)NO
InChIKey: CYDOMFOKDNLFNL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 292.38, ALogP 2.19, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CC(C)=CN1[C@@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@@H]1C
InChIKey: MWEQHXSWZIUDPO-RYUDHWBXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 287.43, ALogP 4.39, HBA 3, HBD 1, PSA 23.96, QED 0.79
Compound (SMILES): CC(C)=CN1[C@H](C)c2cccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: MWEQHXSWZIUDPO-NWDGAFQWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 287.43, ALogP 4.39, HBA 3, HBD 1, PSA 23.96, QED 0.79
Compound (SMILES): CC(C)=CN1[C@H](C)Cn2c(=O)[nH]c3cc(Cl)cc(c32)[C@H]1C
InChIKey: VXDOAPDFDCFAKA-GHMZBOCLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.81, ALogP 3.67, HBA 3, HBD 1, PSA 41.03, QED 0.87
Compound (SMILES): CC(C)=CN1[C@H](C)Cn2c(=S)[nH]c3cc(Cl)cc(c32)[C@H]1C
InChIKey: MDVXBDAITLOUJC-GHMZBOCLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 321.88, ALogP 5.04, HBA 3, HBD 1, PSA 23.96, QED 0.74
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Br)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: UUIVFTPUMYBUJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.29, ALogP 5.56, HBA 3, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(OC)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: SWHYAZMYXGCWNU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 375.42, ALogP 4.8, HBA 4, HBD 2, PSA 71.55, QED 0.49
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(OC)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: AHSYATTZSWTSJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.42, ALogP 4.8, HBA 4, HBD 2, PSA 71.55, QED 0.49
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(C(F)(F)F)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: PSMJNZFBWSXVSC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.39, ALogP 5.81, HBA 3, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: ICMUBHJJQVALPP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.82, ALogP 5.52, HBA 3, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(F)cc1
InChIKey: YKXHCUHLEQQJBE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.45, ALogP 3.57, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)c1cccc(Cl)c1
InChIKey: IRLSHFFKRJSEAR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.36, ALogP 4.6, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1)c1cccc(Br)c1
InChIKey: HYLMKZGTSAHCOL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 546.26, ALogP 4.81, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1
InChIKey: BAPBCXSDEZVPTP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 546.26, ALogP 4.81, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1)c1c(F)cccc1F
InChIKey: QHWZGZQAEVUMJR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 460.43, ALogP 3.84, HBA 4, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: GLENVIZFDNPZHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 512.57, ALogP 1.75, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: BUGBHBGTCARRNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 526.59, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: PGUVAKMIEAFDEA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 562.57, ALogP 2.63, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CC(C)=CN1[C@@H](C)Cn2c(=O)[nH]c3cc(Cl)cc(c32)[C@@H]1C
InChIKey: VXDOAPDFDCFAKA-QWRGUYRKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.81, ALogP 3.67, HBA 3, HBD 1, PSA 41.03, QED 0.87
Compound (SMILES): CC(C)=CN1C[C@H](C)n2c(=S)[nH]c3cccc(c32)[C@H]1C
InChIKey: XLUXXRVHXPINFE-NWDGAFQWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 287.43, ALogP 4.56, HBA 3, HBD 1, PSA 23.96, QED 0.78
Compound (SMILES): C/C=C1/C[C@H]2Cn3c(=S)[nH]c4cc(Cl)cc(c43)CN2C1
InChIKey: NKPYILJKWZGHDZ-CKMBNMJZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 305.83, ALogP 3.89, HBA 3, HBD 1, PSA 23.96, QED 0.59
Compound (SMILES): CC(C)=CN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: WPGGQAPGDRZFDF-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 307.85, ALogP 4.48, HBA 3, HBD 1, PSA 23.96, QED 0.79
Compound (SMILES): CC(C)=CN1Cc2cc(Cl)cc3[nH]c(=O)n(c23)C[C@@H]1C
InChIKey: WIDAVDUPGMLWJP-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 291.78, ALogP 3.11, HBA 3, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): CC(C)=CN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: LIZCIYFUFWQVAN-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 307.85, ALogP 4.48, HBA 3, HBD 1, PSA 23.96, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: YEKKMADDWOJWLC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.82, ALogP 5.52, HBA 3, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): CCOC(=O)c1c(CCc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: GXOMXPVWTFWVMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 393.87, ALogP 5.64, HBA 3, HBD 2, PSA 62.32, QED 0.43
Compound (SMILES): CCOC(=O)c1c(CCc2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: JRYJHYXLLRWUFK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.87, ALogP 5.64, HBA 3, HBD 2, PSA 62.32, QED 0.43
Compound (SMILES): CCOC(=O)c1c(CCCc2ccccc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: NOZBIELOVXNVEA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 373.45, ALogP 5.38, HBA 3, HBD 2, PSA 62.32, QED 0.45
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Cl)cc2)n(Cc2ccccc2)c2c1cc(O)c1ccccc12
InChIKey: NFLNLUVIAALVQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.97, ALogP 6.97, HBA 4, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccc(F)c(F)c1
InChIKey: MKECXPVTBJSTRH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 460.43, ALogP 3.84, HBA 4, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc(F)cc(F)c1
InChIKey: MJSRYMQCFZNUEW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 460.43, ALogP 3.84, HBA 4, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(F)c(F)c(F)c2)cc1)c1cc(F)c(F)c(F)c1
InChIKey: FBNBEJUXEOZPHF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 496.41, ALogP 4.12, HBA 4, HBD 2, PSA 92.34, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1)c1cccc(Cl)c1Cl
InChIKey: JIDUHKZVFANUCB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.25, ALogP 5.9, HBA 4, HBD 2, PSA 92.34, QED 0.42
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: RHBLXAUMNGSRMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 576.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: UUDWOTHIXFRLKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 562.57, ALogP 2.63, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: DXXSLNCEWQRJBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 576.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): C[C@H]1Cn2c(=S)[nH]c3cc(Cl)cc(c32)CN1CC1CC1
InChIKey: DCTURVKYYUBBDN-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 307.85, ALogP 3.97, HBA 3, HBD 1, PSA 23.96, QED 0.85
Compound (SMILES): C[C@H]1Cn2c(=S)[nH]c3cccc(c32)CN1CC1CC1
InChIKey: AKFJHUREZCFDBB-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 273.41, ALogP 3.31, HBA 3, HBD 1, PSA 23.96, QED 0.85
Compound (SMILES): C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)CC1C
InChIKey: PFNGSPNMIDPYCQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 243.31, ALogP 2.07, HBA 3, HBD 1, PSA 41.03, QED 0.83
Compound (SMILES): CC(C)=CN1Cc2cccc3[nH]c(=S)n(c23)CC1C
InChIKey: ZBYMCOLWOMSHIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 273.4, ALogP 3.83, HBA 3, HBD 1, PSA 23.96, QED 0.8
Compound (SMILES): CC(C)=CN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C
InChIKey: MVDZFLSDBWTBCG-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 257.34, ALogP 2.46, HBA 3, HBD 1, PSA 41.03, QED 0.85
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIKey: OJIYIVCMRYCWSE-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): C/C=N\NC(N)=S
InChIKey: OOPAKHKIEGNKDU-DJWKRKHSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 117.18, ALogP -0.17, HBA 2, HBD 2, PSA 50.41, QED 0.28
Compound (SMILES): CC/C=N\NC(N)=S
InChIKey: SREKQYKLPZJBJG-UTCJRWHESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 131.2, ALogP 0.22, HBA 2, HBD 2, PSA 50.41, QED 0.32
Compound (SMILES): CCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: ZCQGLIFMOHCDGN-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Binding affinity to human recombinant full length N-terminal Alexa647-NHS labeled cardiac troponin C expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 20 mins by microscale thermophoresis analysis
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 293.45, ALogP 2.81, HBA 3, HBD 3, PSA 66.48, QED 0.55
Compound (SMILES): O=C(OCc1ccccc1)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: OBLLWGCKOXTNJY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 441.91, ALogP 6.63, HBA 3, HBD 2, PSA 62.32, QED 0.3
Compound (SMILES): O=C(OCc1ccccc1)c1c(Cc2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: MGYJZFAHYAJOGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.91, ALogP 6.63, HBA 3, HBD 2, PSA 62.32, QED 0.3
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2cc(-c3ccccc3)c(O)cc12
InChIKey: QGNJOPRXYQWPCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.88, ALogP 5.96, HBA 3, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2cc(-c3ccc(-c4ccccc4)cc3)c(O)cc12
InChIKey: PWQHMKJWBGSHBA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.98, ALogP 7.63, HBA 3, HBD 2, PSA 62.32, QED 0.24
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)c1cc(Cl)ccc1Cl
InChIKey: JQNTWQGDPIZACY-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.25, ALogP 5.9, HBA 4, HBD 2, PSA 92.34, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: UAXXHBHAROBQRS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.25, ALogP 5.9, HBA 4, HBD 2, PSA 92.34, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: CLBFIIMLMVUOBP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.25, ALogP 5.9, HBA 4, HBD 2, PSA 92.34, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: LXORABIOWJRMFJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 595.14, ALogP 7.21, HBA 4, HBD 2, PSA 92.34, QED 0.29
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: BGRKVIAGBNUFJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 508.6, ALogP 1.91, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: PZBIUBHFZVPFEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 522.63, ALogP 2.3, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OIWHCIKNHXITSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 524.6, ALogP 1.61, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): C=C(C)N1Cc2cccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: IDDNPJCCIQGGIR-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 259.38, ALogP 3.44, HBA 3, HBD 1, PSA 23.96, QED 0.79
Compound (SMILES): CC(C)=CN1CCn2c(=O)[nH]c3cccc(c32)C1
InChIKey: JSFSKGIBKHIHCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.31, ALogP 2.07, HBA 3, HBD 1, PSA 41.03, QED 0.83
Compound (SMILES): C=C(C)N1CCn2c(=O)[nH]c3cccc(c32)C1
InChIKey: VNNMGARTVOFMSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 229.28, ALogP 1.68, HBA 3, HBD 1, PSA 41.03, QED 0.81
Compound (SMILES): CCCN1CCn2c(=O)[nH]c3cccc(c32)C1
InChIKey: UQBJKPWKZMVSIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 231.3, ALogP 1.56, HBA 3, HBD 1, PSA 41.03, QED 0.85
Compound (SMILES): C=C(CC)N1CCn2c(=O)[nH]c3cccc(c32)C1
InChIKey: JITGNUKDBXHLIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 243.31, ALogP 2.07, HBA 3, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): CC(C)=CN1Cc2cccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: ZBYMCOLWOMSHIN-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 44.16 nM (pChEMBL 7.360000133514404)
Descriptors: MW 273.4, ALogP 3.83, HBA 3, HBD 1, PSA 23.96, QED 0.8
Compound (SMILES): CC(C)/C=N\NC(N)=S
InChIKey: ISGCVMPYARLSFM-CLTKARDFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 145.23, ALogP 0.46, HBA 2, HBD 2, PSA 50.41, QED 0.34
Compound (SMILES): C/C=C/C=N\NC(N)=S
InChIKey: OWTTWSQTSRNFHY-SWBALALESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 143.21, ALogP 0.38, HBA 2, HBD 2, PSA 50.41, QED 0.33
Compound (SMILES): CC(C)=NNC(N)=S
InChIKey: FQUDPIIGGVBZEQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 131.2, ALogP 0.22, HBA 2, HBD 2, PSA 50.41, QED 0.3
Compound (SMILES): CC/C(C)=N\NC(N)=S
InChIKey: NCQXVINEPVAIDB-DAXSKMNVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 145.23, ALogP 0.61, HBA 2, HBD 2, PSA 50.41, QED 0.34
Compound (SMILES): CC(C)=C/C(C)=N\NC(N)=S
InChIKey: KSBSSDJKRMIXES-TWGQIWQCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 171.27, ALogP 1.16, HBA 2, HBD 2, PSA 50.41, QED 0.37
Compound (SMILES): NC(=S)NN=C1CCCC1
InChIKey: PKHFATUAFMXAKP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 157.24, ALogP 0.75, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NC(=S)NN=C1CCCCC1
InChIKey: GYRDZVHNPFBIST-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 171.27, ALogP 1.14, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): NC(=S)N/N=C1\CCCC(=O)C1
InChIKey: SFRYLZIOCHYBAU-WEVVVXLNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 185.25, ALogP 0.32, HBA 3, HBD 2, PSA 67.48, QED 0.46
Compound (SMILES): Cc1ccc(C)n1NC(N)=S
InChIKey: XNQJQAUTZJGWDW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 169.25, ALogP 0.89, HBA 2, HBD 2, PSA 42.98, QED 0.61
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(OC(=O)c1ccccc1)c1ccccc12
InChIKey: XYRNHCLMMHULHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.95, ALogP 6.96, HBA 4, HBD 1, PSA 68.39, QED 0.21
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)n(C)c2c1cc(OC)c1ccccc12
InChIKey: LVKZHMGHJZOUMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.9, ALogP 5.76, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(-c1ccccc1)c1ccccc12
InChIKey: TWCZNAPRNDKAHH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.94, ALogP 7.41, HBA 2, HBD 1, PSA 42.09, QED 0.29
Compound (SMILES): COC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2ccc(O)cc12
InChIKey: VLBLJIHXKRONJI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.74, ALogP 4.06, HBA 4, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): COC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2ccccc12
InChIKey: RTMVBSWYMAFRPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 300.75, ALogP 4.35, HBA 3, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1
InChIKey: DMROXKJYJAOOGW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.9, ALogP 4.08, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccccc1
InChIKey: UEIFBRUUSSADOB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.45, ALogP 3.57, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: YJTGQKYNIMTIJJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.94, ALogP 4.25, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: AVXHJGQGTSXHFP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 420.49, ALogP 3.74, HBA 4, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)cc1
InChIKey: ABENHAQLJMKKET-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 3.87, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JRKZOGRRHIRUCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 538.63, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey: ODKIIRGGBWEQPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 538.59, ALogP 1.34, HBA 9, HBD 2, PSA 142.62, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey: LKQSGKOYMDGWTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.61, ALogP 1.73, HBA 9, HBD 2, PSA 142.62, QED 0.35
Compound (SMILES): CC(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: MGZOXZPZHVOXQB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 204.18, ALogP 1.72, HBA 4, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): CC(=O)c1c(O)ccc2ccc(=O)oc12
InChIKey: XWYMACPLPPQCHC-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CC(C)=CN1Cc2c(F)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: QPPRISSDNAGMFK-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5.821 nM (pChEMBL 8.229999542236328)
Descriptors: MW 291.39, ALogP 3.97, HBA 3, HBD 1, PSA 23.96, QED 0.8
Compound (SMILES): CC(C)=CN1Cc2c(Br)ccc3[nH]c(=O)n(c23)C[C@@H]1C
InChIKey: IECRVRWMRCHCKJ-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 47.42 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.23, ALogP 3.22, HBA 3, HBD 1, PSA 41.03, QED 0.87
Compound (SMILES): CC(C)=CN1Cc2c(Br)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: YQEKTGDIFUMXQN-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3.013 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.3, ALogP 4.59, HBA 3, HBD 1, PSA 23.96, QED 0.76
Compound (SMILES): CC(C)=CN1Cc2c(C)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: SWKCNNNINQTNKE-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 13.65 nM (pChEMBL 7.869999885559082)
Descriptors: MW 287.43, ALogP 4.14, HBA 3, HBD 1, PSA 23.96, QED 0.8
Compound (SMILES): COc1ccc2[nH]c(=S)n3c2c1CN(C=C(C)C)[C@@H](C)C3
InChIKey: WXZWCTNRPUWZPF-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 34.04 nM (pChEMBL 7.46999979019165)
Descriptors: MW 303.43, ALogP 3.84, HBA 4, HBD 1, PSA 33.19, QED 0.86
Compound (SMILES): CC(C)=CN1Cc2cc(Cl)c(Cl)c3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: RBGHMPUVQIWMCT-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 25.59 nM (pChEMBL 7.590000152587891)
Descriptors: MW 342.3, ALogP 5.13, HBA 3, HBD 1, PSA 23.96, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)c1c[nH]c2ccccc12
InChIKey: FJJRVJOTLKWVLC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 292.3, ALogP 1.77, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): Nc1ncnc2ncn(CC(=O)c3c[nH]c4ccccc34)c12
InChIKey: XGLISBDQVHVZBR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 292.3, ALogP 1.77, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)c1ccccc1
InChIKey: BDKWLPNYCJDNMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 253.26, ALogP 1.29, HBA 6, HBD 1, PSA 86.69, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)c1ccccn1
InChIKey: DFLDXWOUVAPGCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.25, ALogP 0.69, HBA 7, HBD 1, PSA 99.58, QED 0.69
Compound (SMILES): COC(=O)c1c(Nc2ccccc2Cl)[nH]c2ccccc12
InChIKey: LOTKQYFHMDQQBS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 300.75, ALogP 4.35, HBA 3, HBD 2, PSA 54.12, QED 0.71