lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: GQVFUZHQNCWOMM-SSPYTLHUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.56, ALogP 3.67, HBA 8, HBD 1, PSA 117.46, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nc3n(c2=O)CCCCC3)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XJZZRJAENCZOAK-APTRMMRNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.05, ALogP 5.36, HBA 6, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2NNc3ccsc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IHWAKJKUYYZNCF-NDXORKPFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 500.05, ALogP 5.63, HBA 6, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): Cc1cnc(N2CCN(C)CC2)c2nccn12
InChIKey: YPGUQGOZRFFFJW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 231.3, ALogP 0.79, HBA 5, HBD 0, PSA 36.67, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1OCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: SDWXPBNVDAWFNZ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 563.8, ALogP 6.72, HBA 6, HBD 0, PSA 78.18, QED 0.12
Compound (SMILES): COc1ccccc1OCCNCCCCc1c[nH]c2ccccc12
InChIKey: SOVXXZPVUNBMAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 338.45, ALogP 4.17, HBA 3, HBD 2, PSA 46.28, QED 0.55
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: DZFFLJXATZFATL-MZBJOSPHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 503.6, ALogP 5.54, HBA 4, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccccc2)cc1
InChIKey: UVAFSUYDCCCUTO-HRNNMHKYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 485.61, ALogP 5.4, HBA 4, HBD 1, PSA 74.68, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1Sc1ccc(-c2ccccc2)cc1
InChIKey: CXRYZROMBCZZFO-IGKWTDBASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 457.55, ALogP 5.22, HBA 4, HBD 1, PSA 74.68, QED 0.51
Compound (SMILES): Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: ASSKKCTXCCCXLQ-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 262.36, ALogP 1.43, HBA 6, HBD 1, PSA 71.17, QED 0.87
Compound (SMILES): O=C(Nc1nc(CN=C=S)cs1)c1ccccc1
InChIKey: ZWWCCCPUMWBZMQ-UHFFFAOYSA-N
Target: GMP synthase [glutamine-hydrolyzing] (SINGLE PROTEIN), Mus musculus
UniProt: Q3THK7
Assay: In vitro inhibitory activity against partially purified GMP synthetase in L1210 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 275.36, ALogP 3, HBA 5, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): O=C([O-])CCSC(SCCC(=O)[O-])c1cccc(CCCc2ccc3ccc(Cl)cc3n2)c1.[Na+].[Na+]
InChIKey: YZPJEZXLSUEXHR-UHFFFAOYSA-L
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.07, ALogP 6.48, HBA 5, HBD 2, PSA 87.49, QED 0.26
Compound (SMILES): C(=C/c1ccc2ccccc2n1)\c1cccnc1
InChIKey: LUHTXESUYWNUHX-VQHVLOKHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 232.29, ALogP 3.8, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccccc2)cc1
InChIKey: BHBDAWJEKOCFGP-TUSQITKMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.58, ALogP 5.36, HBA 4, HBD 1, PSA 74.68, QED 0.47
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CC(O)CO)c4c21)C(=O)NC3=O
InChIKey: JMYQFLAMZXRYGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 413.43, ALogP 2.68, HBA 6, HBD 3, PSA 96.49, QED 0.4
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1F
InChIKey: BTTITVUHHXXLFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 250.27, ALogP 1.99, HBA 2, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): Nc1nc(NC2Cc3ccc(F)cc3C2)nc(N2CCCCC2)n1
InChIKey: QGCUBJONLOMFPY-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 328.4, ALogP 2.16, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): Nc1nc(NC2CCCCC2)nc(N2CCCCC2)n1
InChIKey: OJIFMMPRAKIUDY-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 276.39, ALogP 2.19, HBA 6, HBD 2, PSA 79.96, QED 0.88
Compound (SMILES): COc1ccc2[nH]c(Cl)c(CCNC(C)=O)c2c1
InChIKey: NCUNCNOQCUAVBX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of QR2 (unknown origin) using MTT and NMeH as substrates
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 266.73, ALogP 2.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)NCc2cccc[n+]2CC)C1.[I-]
InChIKey: VWPNMUKLDSVYRN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 519.79, ALogP 7.12, HBA 4, HBD 1, PSA 60.67, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: BMZDEKBMWVAMGY-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.8, ALogP 7.48, HBA 5, HBD 0, PSA 68.95, QED 0.12
Compound (SMILES): CCSc1cc(OC)c(CC(C)N)cc1OC
InChIKey: MCYCODJKXUJSAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 255.38, ALogP 2.71, HBA 4, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)N(C)C1=C[C@@H]3C
InChIKey: FAGYSQSLIMHWHR-OXKISYSDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.69, ALogP 7.3, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: ZJZQKHRYJFXZRK-YDALLXLXSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 390.47, ALogP 0.15, HBA 6, HBD 4, PSA 152.56, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: HRDRTEUUPPWSPT-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 561.83, ALogP 7.38, HBA 5, HBD 0, PSA 68.95, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COP(=O)([O-])OCC[n+]2ccsc2)C1
InChIKey: NKYNOTPXTMCWLL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.66, ALogP 6.03, HBA 6, HBD 0, PSA 71.7, QED 0.13
Compound (SMILES): Cn1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: UBUCTCIBRLMJKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 415.45, ALogP 2.05, HBA 6, HBD 3, PSA 96.49, QED 0.43
Compound (SMILES): COc1ccccc1OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: ZYYXVOLNZWMYHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 342.41, ALogP 3.92, HBA 3, HBD 2, PSA 46.28, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCC1CCC(COCCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: MRJUQFMGDOPHRJ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 480.82, ALogP 8.64, HBA 3, HBD 0, PSA 22.34, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-]
InChIKey: FRGQUKXKVXYYCW-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 589.88, ALogP 8.16, HBA 5, HBD 0, PSA 68.95, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[n+]2cscc2C)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: FPVUQJWOEDBVKM-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 524.88, ALogP 8.92, HBA 4, HBD 0, PSA 31.57, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1OCC(COC(=O)CCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: MLSSZNJHCYHTNU-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 540.83, ALogP 7.38, HBA 6, HBD 0, PSA 57.87, QED 0.07
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2NNc3[nH]cnc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JIIMVBXHLBKVOM-SNRMKQJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 483.98, ALogP 4.29, HBA 6, HBD 4, PSA 110.35, QED 0.41
Compound (SMILES): CC(C)COc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIKey: AXDCZCJENGHNOG-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 348.4, ALogP 1.13, HBA 6, HBD 2, PSA 93.55, QED 0.66
Compound (SMILES): Oc1ncc(Cc2ccccc2Cl)c(O)n1
InChIKey: CPQAZTSRWAQRAQ-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 236.66, ALogP 2.13, HBA 4, HBD 2, PSA 66.24, QED 0.84
Compound (SMILES): C(=C/c1ccc2ccccc2n1)\c1ccccc1
InChIKey: RLGKSXCGHMXELQ-ZRDIBKRKSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 231.3, ALogP 4.41, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): COS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: OUGACINGODRTQH-IODNYQNNSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 482.59, ALogP 0.37, HBA 8, HBD 3, PSA 170.07, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: WDLCEQHBZCLHFF-MOGJOVFKSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 446.58, ALogP 1.57, HBA 6, HBD 4, PSA 152.56, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COCCCCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: IOWXBCQYYZKARP-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 538.9, ALogP 9.4, HBA 4, HBD 0, PSA 31.57, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: UXXXPGMTQBWKHT-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.85, ALogP 8.62, HBA 4, HBD 0, PSA 31.57, QED 0.1
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2c[nH]nn2)cc1
InChIKey: CJLBNTMKOCAXSY-GKCIPKSASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.51, ALogP 2.85, HBA 8, HBD 2, PSA 126.65, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COP(=O)([O-])OCC[n+]2ccccc2)O1
InChIKey: LKIIAVGQMSUWGZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.68, ALogP 6.48, HBA 6, HBD 0, PSA 80.93, QED 0.09
Compound (SMILES): COc1ccc(F)cc1OCCNCCc1c[nH]c2ccccc12
InChIKey: PDGNKMACWXAEOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 328.39, ALogP 3.53, HBA 3, HBD 2, PSA 46.28, QED 0.62
Compound (SMILES): CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: RKZSNTNMEFVBDT-MRVPVSSYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 203.25, ALogP 0.47, HBA 3, HBD 2, PSA 49.82, QED 0.71
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2nc3ccccc3[nH]2)C1
InChIKey: DZNZGCABZHIRPU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro effective concentration tested on HEK293 cells co-transfected with human D4.4 receptor using FLIPR assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 289.38, ALogP 3.85, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): C1=C(c2ccccn2)CCN(Cc2nc3ccccc3[nH]2)C1
InChIKey: PSXITITZQSEYMQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro effective concentration tested on HEK293 cells co-transfected with human D4.4 receptor using FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 290.37, ALogP 3.25, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[Cl-]
InChIKey: JYKDWQXMXDPAKJ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 561.83, ALogP 7.38, HBA 5, HBD 0, PSA 68.95, QED 0.11
Compound (SMILES): COc1ccc(OC(=O)C2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1
InChIKey: UHKQIPANFISESU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 385.89, ALogP 4.52, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Cl)c1
InChIKey: FEOVRKPROCUWHY-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.76, ALogP 0.11, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): CCCCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIKey: XJVHEQVQHPSZGU-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.4, ALogP 1.27, HBA 6, HBD 2, PSA 93.55, QED 0.63
Compound (SMILES): O=C(O)CCSC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIKey: XMIFZDOUMOUGOQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 492.02, ALogP 5.88, HBA 6, HBD 2, PSA 96.72, QED 0.3
Compound (SMILES): O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(OCCCF)c1
InChIKey: DQDHGOKDAJBXQY-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.39, ALogP 0.19, HBA 7, HBD 3, PSA 113.78, QED 0.48
Compound (SMILES): O=C(O)CCSC(SCCC(=O)N1CCOCC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: QJMNCSYWCVZRGC-XBXARRHUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 557.14, ALogP 6.25, HBA 6, HBD 1, PSA 79.73, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)NCCc2cccc[n+]2CC)C1.[I-]
InChIKey: UUHBOFMXEDXBEI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 533.82, ALogP 7.17, HBA 4, HBD 1, PSA 60.67, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)NCc2cc[n+](CC)cc2)C1.[I-]
InChIKey: SIAAXTINNYJNAQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 547.85, ALogP 7.9, HBA 4, HBD 1, PSA 60.67, QED 0.11
Compound (SMILES): c1cnc2c(OCCNCCCc3c[nH]c4ccccc34)cccc2c1
InChIKey: IRZUEVZANGAMPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 345.45, ALogP 4.32, HBA 3, HBD 2, PSA 49.94, QED 0.47
Compound (SMILES): c1ccc2c(OCCNCCCc3c[nH]c4ccccc34)cccc2c1
InChIKey: LTMYWNLLSXEOLG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 344.46, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.45
Compound (SMILES): COc1ccc(F)cc1OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: JVZKOTRMFQSGLN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 360.4, ALogP 4.06, HBA 3, HBD 2, PSA 46.28, QED 0.57
Compound (SMILES): Oc1ncc(Cc2ccc(Cl)c(Cl)c2)c(O)n1
InChIKey: TVQFEHRWHVIMSS-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 271.1, ALogP 2.79, HBA 4, HBD 2, PSA 66.24, QED 0.88
Compound (SMILES): Oc1ncc(Cc2cc(F)cc(F)c2)c(O)n1
InChIKey: BHDDNVOOBICCPP-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 238.19, ALogP 1.76, HBA 4, HBD 2, PSA 66.24, QED 0.84
Compound (SMILES): CN(CCC1CN=C(c2ccccc2)c2ccccc2N1C)C(=O)c1cccs1
InChIKey: CKGHAUDWGMFVJT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 403.55, ALogP 4.57, HBA 4, HBD 0, PSA 35.91, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1F
InChIKey: AITXWLIGNARBHU-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 294.28, ALogP 0.23, HBA 5, HBD 2, PSA 84.32, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1cc(F)cc(F)c1
InChIKey: VBSGPACHJJWZLB-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 312.27, ALogP 0.37, HBA 5, HBD 2, PSA 84.32, QED 0.76
Compound (SMILES): NC(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: GFLLPUKOZOHDNV-XBXARRHUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 487.05, ALogP 5.87, HBA 5, HBD 2, PSA 93.28, QED 0.33
Compound (SMILES): COc1ccc2c(c1)CC(Nc1nc(N)nc(N3CCCCC3)n1)C2
InChIKey: UPHUNEXJOGSURX-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 340.43, ALogP 2.03, HBA 7, HBD 2, PSA 89.19, QED 0.88
Compound (SMILES): Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1
InChIKey: QXPOMFHSKDIDKY-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.34, ALogP 2.19, HBA 6, HBD 2, PSA 79.96, QED 0.89
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(C(C)=O)c2cc[n+](CC)cc2)C1.[I-]
InChIKey: NHXRXXUOVCGWIH-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 547.8, ALogP 7.39, HBA 5, HBD 0, PSA 68.95, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: GNZIXCJETYMUQA-OYEZVYLDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 856.93, ALogP 3.8, HBA 12, HBD 6, PSA 261.6, QED 0.05
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2cccs2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2cccs2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: BUEYISJFODTUIB-UWNKZCSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 778.99, ALogP 4.11, HBA 10, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2cccnc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2cccnc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: FOBRXMROTNVGST-CXPJILFNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 768.91, ALogP 2.78, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): COc1cc(CCN)c(OC)cc1Cl
InChIKey: CGKQFIWIPSIVAS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 215.68, ALogP 1.86, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): COc1ccc(F)cc1OCCNCCc1c[nH]c2ccc(F)cc12
InChIKey: PNVBKHYIFLYIKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 346.38, ALogP 3.67, HBA 3, HBD 2, PSA 46.28, QED 0.61
Compound (SMILES): Oc1ncc(Cc2ccc(F)c(F)c2)c(O)n1
InChIKey: BDZPKBIPJPIKBT-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.19, ALogP 1.76, HBA 4, HBD 2, PSA 66.24, QED 0.84
Compound (SMILES): COc1ccccc1Cc1cnc(O)nc1O
InChIKey: NFAGHCRFKVUGGC-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.47, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: WPYRFKICLIHMNZ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.75, ALogP 5.94, HBA 6, HBD 0, PSA 78.18, QED 0.15
Compound (SMILES): N#Cc1cccnc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: HSEIIOCMMFLOGG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 318.38, ALogP 2.15, HBA 5, HBD 1, PSA 71.84, QED 0.8
Compound (SMILES): COc1cccc2c1C(c1ccccc1)=NCC(CCNC(=O)c1cccs1)N2C
InChIKey: VJLJZUZTFVRPGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.55, ALogP 4.23, HBA 5, HBD 1, PSA 53.93, QED 0.65
Compound (SMILES): Oc1nc(NC2Cc3ccccc3C2)nc(N2CCCCC2)n1
InChIKey: HGOSLODFACLDBI-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 2.15, HBA 6, HBD 2, PSA 74.17, QED 0.9
Compound (SMILES): CCCSc1cc(OC)c(CC(C)N)cc1OC
InChIKey: XHWDHFUBCVWXDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 269.41, ALogP 3.1, HBA 4, HBD 1, PSA 44.48, QED 0.77
Compound (SMILES): c1ccc2c(c1)CC(Nc1ncnc(N3CCCCC3)n1)C2
InChIKey: ZAEGVSHACLZFMO-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 295.39, ALogP 2.44, HBA 5, HBD 1, PSA 53.94, QED 0.94
Compound (SMILES): CCCCCCCCCCCCCCCNOC(=O)CC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: ZIKZEJHIFNMOTC-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.83, ALogP 6.41, HBA 7, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COCCCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: RLSHUSRNNNEXCH-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.8, ALogP 8.11, HBA 3, HBD 0, PSA 22.34, QED 0.13
Compound (SMILES): CN(c1nc(N)nc(N2CCCCC2)n1)C1CCCCC1
InChIKey: YVIJZLRMKACEJT-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.42, ALogP 2.21, HBA 6, HBD 1, PSA 71.17, QED 0.92
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: IOTXSIGGFRQYKW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.45, ALogP 5.28, HBA 5, HBD 3, PSA 78.51, QED 0.44
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(OCCCF)c1
InChIKey: APGFFBHJDGIFJW-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 352.36, ALogP 0.83, HBA 6, HBD 2, PSA 93.55, QED 0.62
Compound (SMILES): CC(C)Oc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIKey: DCMRPHQMVPBKOO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.37, ALogP 0.88, HBA 6, HBD 2, PSA 93.55, QED 0.7
Compound (SMILES): Nc1cccc(-c2nc(N)nc(NC3Cc4ccccc4C3)n2)c1
InChIKey: DQYZOVKMAQJKBZ-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.38, ALogP 2.28, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O
InChIKey: VVCYJFVTVHMTBV-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cerebral cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 587.44, ALogP 6.16, HBA 3, HBD 1, PSA 61.77, QED 0.36
Compound (SMILES): Nc1ccc(-c2nc(N)nc(NC3Cc4ccccc4C3)n2)cc1
InChIKey: JNIZWDFFDOHTHN-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 318.38, ALogP 2.28, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(/C=C/C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(/C=C/C(=O)OC)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: BIPBOTWHSNMRCV-ZKKZGDMFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 782.89, ALogP 1.03, HBA 12, HBD 6, PSA 227.92, QED 0.08
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2nccs2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2nccs2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: XISQZIYLHTUXPS-VQKSECAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 0.643 nM (pChEMBL 9.1899995803833)
Descriptors: MW 780.97, ALogP 2.9, HBA 12, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): C=CCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIKey: YKBQQVDSAXEVJT-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.36, ALogP 0.66, HBA 6, HBD 2, PSA 93.55, QED 0.52
Compound (SMILES): CCCOc1cccc(Cc2cn(COC(CO)CO)c(=O)[nH]c2=O)c1
InChIKey: GFWYTORHRMJMKU-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.4, ALogP 0.24, HBA 7, HBD 3, PSA 113.78, QED 0.56
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(N2CCCC(CO)C2)n1
InChIKey: HQJROSRFUOEOOT-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.43, ALogP 1.24, HBA 7, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): O=C([O-])CCSC(SCCC(=O)[O-])c1cccc(NC(=O)c2ccc3ccccc3n2)c1.[Li+].[Li+]
InChIKey: MBHPXPYMRWRFFF-UHFFFAOYSA-L
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 470.57, ALogP 4.9, HBA 6, HBD 3, PSA 116.59, QED 0.34
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2ccc(OC)s2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: FKESYUCPUPIGSS-SFQUDFHCSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.98, ALogP 5.71, HBA 5, HBD 1, PSA 64.35, QED 0.41
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: BPJBSDPXZNRLRE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 456.98, ALogP 5.3, HBA 3, HBD 2, PSA 60.49, QED 0.43
Compound (SMILES): CCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1I
InChIKey: BSMPOYNWUIFFDN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibitory activity against radioligand [3H]-WN 35,428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.27, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIKey: XYDCUDXJNVWIFC-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.35, ALogP 0.49, HBA 6, HBD 2, PSA 93.55, QED 0.69
Compound (SMILES): COc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIKey: NATVNSLPKFUVIT-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: The compound was tested for inhibition of uridine phosphorylase (UrdPase) from murine liver Value refers to activity for apparent Ki value
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 306.32, ALogP 0.1, HBA 6, HBD 2, PSA 93.55, QED 0.71
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Cl)c1
InChIKey: NEBAZSCNNDDVJX-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.74, ALogP 0.75, HBA 5, HBD 2, PSA 84.32, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: HFZJSMYGSQWGDL-FKLPMGAJSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.62, ALogP 2.89, HBA 6, HBD 4, PSA 124.2, QED 0.15
Compound (SMILES): CCCCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: DVRRSIYJUVCUTB-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for Pharmacological response in the Cannabinoid receptor 1
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 386.58, ALogP 6.27, HBA 3, HBD 2, PSA 49.69, QED 0.39
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccccc1)C2/C=C/CO
InChIKey: BAROFIYZXNPKFU-PGONEFMOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined against cocaine binding site by measuring the ability of compound to displace bound [3H]dopamine from rat caudate-putamen tissue
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 257.38, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COC(=O)CCC1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
InChIKey: AEJZQZKFMMDIMX-KZYLPZIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined against cocaine binding site by measuring the ability of compound to displace bound [3H]dopamine from rat caudate-putamen tissue
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 287.4, ALogP 3.21, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COCCCCCC[N+]2(C)C=CN=C2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: LVRUXMPEYWWODK-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.77, ALogP 8.02, HBA 3, HBD 0, PSA 30.82, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COCCCCCC[n+]2cccc3ccccc32)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: LIZFMXLTFKPDMP-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.83, ALogP 9.2, HBA 2, HBD 0, PSA 22.34, QED 0.12
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)cc(-c2ccc(NCCCc3ccccc3O)cc2)n1
InChIKey: LNMHKSMXFWBGGQ-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 451.57, ALogP 5.06, HBA 6, HBD 4, PSA 96.09, QED 0.28
Compound (SMILES): Nc1ccc(-c2cc(NC3Cc4ccccc4C3)nc(N)n2)cc1
InChIKey: PFXGNCHRDYIPQD-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 317.4, ALogP 2.89, HBA 5, HBD 3, PSA 89.85, QED 0.65
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(SCc2ccc3ccccc3n2)c1
InChIKey: TYSFBPNMAZWKNH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.71, ALogP 5.95, HBA 6, HBD 1, PSA 70.5, QED 0.24
Compound (SMILES): CN1C(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: AMCBGQBUTPEAOP-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cerebral cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.37, ALogP 4.88, HBA 3, HBD 1, PSA 61.77, QED 0.58
Compound (SMILES): CCCCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: CWXKITARQPOZNY-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for Pharmacological response in the Cannabinoid receptor 1
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 370.58, ALogP 7.3, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-]
InChIKey: WYDJGULVPULAKE-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.75, ALogP 6.98, HBA 4, HBD 0, PSA 59.72, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: ZTJUUYXLVCASMZ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.78, ALogP 7.51, HBA 4, HBD 0, PSA 59.72, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COP(=O)([O-])OCC[n+]2ccccc2)C1
InChIKey: VMRQFBVUBFCALB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.63, ALogP 5.97, HBA 5, HBD 0, PSA 71.7, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(F)c1
InChIKey: ZHMNGVLIPCBMMT-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 294.28, ALogP 0.23, HBA 5, HBD 2, PSA 84.32, QED 0.75