lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(Oc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: RTYAHHFFFRRSDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.38, ALogP 7.23, HBA 6, HBD 1, PSA 59.93, QED 0.36
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)c1
InChIKey: RCPQDJFMGCIOMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 456.28, ALogP 6.9, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1Nc1ncnc2sc(Nc3c(Cl)cccc3Cl)nc12
InChIKey: KVUPXNAMJMAVBS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.28, ALogP 6.9, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): Clc1cccc(Cl)c1Nc1nc2c(Nc3ccccc3)ncnc2s1
InChIKey: DTIFSMOASCVIGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 388.28, ALogP 5.88, HBA 6, HBD 2, PSA 62.73, QED 0.46
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(Oc3ccc4oc(-c5ccccc5)cc(=O)c4c3)ccc12
InChIKey: IGRXBHDMCKHQQC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells by Griess method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.47, ALogP 7.03, HBA 5, HBD 0, PSA 69.65, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1OC[C@H](N)[C@@H]1O
InChIKey: FBQCDJRSCUVUFL-KSZLIROESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using ATP as substrate preincubated for 40 mins followed by substrate addition and measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 299.5, ALogP 4.16, HBA 3, HBD 2, PSA 55.48, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1OC[C@H](N)[C@@H]1O
InChIKey: FBQCDJRSCUVUFL-BZSNNMDCSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 299.5, ALogP 4.16, HBA 3, HBD 2, PSA 55.48, QED 0.5
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1
InChIKey: LVOVQRPAMXCXTM-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.44, ALogP 3.41, HBA 4, HBD 2, PSA 91.65, QED 0.87
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3)c2n1
InChIKey: OSSDIBDBSUPBAU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 292.3, ALogP 2.11, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(CC3CCCCC3)c2n1
InChIKey: WFNUCTUSPKUZKF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.35, ALogP 2.64, HBA 7, HBD 1, PSA 95.65, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(F)c3F)c2n1
InChIKey: HSZNXQGHVGSJAP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc(F)cc3F)c2n1
InChIKey: MIHQHTZJUYIODA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cc(F)ccc3F)c2n1
InChIKey: HIKPTKYPQANVTC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3c(F)cccc3F)c2n1
InChIKey: KORPBNVHOKHHID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc([N+](=O)[O-])c3)c2n1
InChIKey: MOGTYIPADGVXJV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 337.3, ALogP 2.02, HBA 9, HBD 1, PSA 138.79, QED 0.44
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIKey: VDEXMQKDCJCISX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 337.3, ALogP 2.02, HBA 9, HBD 1, PSA 138.79, QED 0.44
Compound (SMILES): COC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: VKZMSCRFHJJXBA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 350.34, ALogP 1.9, HBA 9, HBD 1, PSA 121.95, QED 0.55
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(O)c3)c2n1
InChIKey: ZTSVWGOTWQCWTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 308.3, ALogP 1.82, HBA 8, HBD 2, PSA 115.88, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(C(=O)O)c3)c2n1
InChIKey: ZAHCXPSOPNDRKR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 336.31, ALogP 1.81, HBA 8, HBD 2, PSA 132.95, QED 0.58
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GYNIHHFDCVUJCX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3cccc(Cl)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: FPYOOPDUUPDBNP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GMTPFEPAXXLLCG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): O=C(O)c1cc(-c2ccccc2Cl)n[nH]1
InChIKey: YECLPKDINYXXNB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 222.63, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: KHJJAYIZQBZPRW-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.1, ALogP 3.17, HBA 3, HBD 1, PSA 54.98, QED 0.85
Compound (SMILES): O=C(O)c1[nH]nc2c1COc1ccccc1-2
InChIKey: LCCZBCRICIYZCV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.2, ALogP 1.67, HBA 3, HBD 2, PSA 75.21, QED 0.76
Compound (SMILES): O=C(c1[nH]nc2c1COc1ccccc1-2)N1CCCC1
InChIKey: NZRAHJBIECNCGM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.3, ALogP 2.21, HBA 3, HBD 1, PSA 58.22, QED 0.86
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: BMUXKYSNQPRTNH-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.15, ALogP 2.11, HBA 3, HBD 3, PSA 78.01, QED 0.81
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: BGESTPVDRGBJFB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 298.17, ALogP 3.52, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CN(C)C(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: LLSBQWIWGVWUPP-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.15, ALogP 3.09, HBA 2, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cn1
InChIKey: UKMFZHQUYINJAN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.27, ALogP 6.29, HBA 7, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: FNPZGLDFGHMSIP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.31, ALogP 6.19, HBA 6, HBD 2, PSA 62.73, QED 0.43
Compound (SMILES): CC(C)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: GHAKCJRTZFIKPR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.36, ALogP 7, HBA 6, HBD 2, PSA 62.73, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: HYDWRFYEYGBVQS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.39, ALogP 7.18, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): CC(C)(C(=O)O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: DOMDOUGANOUMTL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.37, ALogP 6.24, HBA 7, HBD 3, PSA 100.03, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(Oc4ccc5oc(-c6ccc(OC)cc6OC)cc(=O)c5c4)cc3o2)cc1
InChIKey: WOFKUVYVXKBZLP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells by Griess method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.55, ALogP 7.05, HBA 8, HBD 0, PSA 97.34, QED 0.21
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3ccc4oc(-c5ccc(O)cc5O)cc(=O)c4c3)ccc12
InChIKey: SOQATKDCKCMASB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells by Griess method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.47, ALogP 6.14, HBA 8, HBD 3, PSA 130.34, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(Oc4ccc5oc(-c6ccc(OC)cc6OC)cc(=O)c5c4)cc3o2)c(OC)c1
InChIKey: GNPMTDCRJKGIED-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells by Griess method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.57, ALogP 7.06, HBA 9, HBD 0, PSA 106.57, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)oc2C)cc1
InChIKey: RZVCZOXXIUMNHD-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.47, ALogP 3.42, HBA 5, HBD 2, PSA 100.88, QED 0.81
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FLNCKYHQSXBERX-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.88, ALogP 4.06, HBA 4, HBD 2, PSA 91.65, QED 0.81
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1Cl
InChIKey: ADTFUWLJJXOMFD-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.88, ALogP 4.06, HBA 4, HBD 2, PSA 91.65, QED 0.81
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NCc1ccccc1
InChIKey: FSOCAAABYQHJNO-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.47, ALogP 3.08, HBA 4, HBD 2, PSA 91.65, QED 0.84
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N[C@@H](C)c1ccccc1
InChIKey: MDFGPRPZZAGGCJ-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.49, ALogP 3.65, HBA 4, HBD 2, PSA 91.65, QED 0.81
Compound (SMILES): CCCCCCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F
InChIKey: BAABWKSSSRIMDU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.45, ALogP 3.9, HBA 3, HBD 2, PSA 63.52, QED 0.3
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: PRMXHUVVMHMYJP-UHFFFAOYSA-N
Target: Liver carboxylesterase B-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63010
Assay: Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver microsomes using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 362.45, ALogP 3.57, HBA 4, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CCCCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F
InChIKey: LMJSZIQYYOQSNX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.4, ALogP 3.12, HBA 3, HBD 2, PSA 63.52, QED 0.35
Compound (SMILES): CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: DLJATNJKOYEGGD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.4, ALogP 2.79, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): NC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: OJEKDWVTJNQVRR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 335.33, ALogP 1.21, HBA 8, HBD 2, PSA 138.74, QED 0.57
Compound (SMILES): CC(C)NC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: GZOISEYFUNQIGG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 377.41, ALogP 2.25, HBA 8, HBD 2, PSA 124.75, QED 0.55
Compound (SMILES): CC(C)N(C)C(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: AMKCCWCEGZXQCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.44, ALogP 2.59, HBA 8, HBD 1, PSA 115.96, QED 0.56
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccn3)c2n1
InChIKey: CYASBWJYIBROFE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 293.29, ALogP 1.51, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccnc3)c2n1
InChIKey: QFWCQCHUXCNVBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 293.29, ALogP 1.51, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): CCc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: MPVLIBBHCAVTJX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 335.37, ALogP 2.26, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): CC(C)c1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: OXXOYGRTPFHQAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.4, ALogP 2.82, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(O)c3)c2n1
InChIKey: QTWZRFYFVZATOS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.32, ALogP 1.4, HBA 9, HBD 3, PSA 141.9, QED 0.38
Compound (SMILES): CNc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: TZOOGRJBPCSUNY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 321.34, ALogP 2.15, HBA 8, HBD 2, PSA 107.68, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: VLWKYZXFURDCFE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.35, ALogP 2.07, HBA 8, HBD 2, PSA 124.75, QED 0.58
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: VXKCYOLSCMFIDJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 563.72, ALogP 3.12, HBA 6, HBD 4, PSA 151.6, QED 0.21
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: FKQDSIMOEGWTEY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 577.75, ALogP 3.51, HBA 6, HBD 4, PSA 151.6, QED 0.19
Compound (SMILES): CC(C)Oc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: FEFPMRFHQVSSQC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 591.78, ALogP 3.9, HBA 6, HBD 4, PSA 151.6, QED 0.19
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1OC
InChIKey: FDTIAXFNZOZOMK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 593.75, ALogP 3.13, HBA 7, HBD 4, PSA 160.83, QED 0.19
Compound (SMILES): CCc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: QBIQHSJYZKKJPJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 561.75, ALogP 3.68, HBA 5, HBD 4, PSA 142.37, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: MUJKNTMSJZQYBJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.2, ALogP 3.91, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1
InChIKey: SSJVHXCECCNRAR-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.23, ALogP 2.77, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): CCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1
InChIKey: RTVLLHCNTYJZTK-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.25, ALogP 3.16, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCN(CCO)CC1
InChIKey: MDYLPCCNJAOPDI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 2.13, HBA 4, HBD 2, PSA 72.46, QED 0.87
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCOCC1
InChIKey: VZTPMJQBHNOGHM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.18, ALogP 2.86, HBA 3, HBD 1, PSA 58.22, QED 0.92
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCCCCC1
InChIKey: CFIVKPWBLSPJTC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 338.24, ALogP 4.4, HBA 2, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: ZUIVRBGWSQKFOO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.38, ALogP 6.6, HBA 7, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: IDVNOAFQDRIEGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.38, ALogP 5.28, HBA 8, HBD 2, PSA 96.87, QED 0.41
Compound (SMILES): O=C(O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: ZUNJOHTXFXGCPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.29, ALogP 5.58, HBA 7, HBD 3, PSA 100.03, QED 0.38
Compound (SMILES): NC(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: SKFJSNXNZKTWNB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.31, ALogP 4.98, HBA 7, HBD 3, PSA 105.82, QED 0.41
Compound (SMILES): O=C(c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1)N1CCCC1
InChIKey: WLTJDPRVHGCSPB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.4, ALogP 6.12, HBA 7, HBD 2, PSA 83.04, QED 0.35
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2cc(Oc3ccc4oc(-c5ccc(O)cc5O)cc(=O)c4c3)ccc12
InChIKey: SLBYRSHDQNPWIK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells by Griess method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 522.47, ALogP 5.85, HBA 9, HBD 4, PSA 150.57, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(Oc4ccc5c(=O)cc(-c6ccc(OC)cc6OC)oc5c4)ccc3o2)cc1
InChIKey: PPFJAWQEBWPZDU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells by Griess method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.55, ALogP 7.05, HBA 8, HBD 0, PSA 97.34, QED 0.21
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: KLEAMVCCOPHYFK-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.56, ALogP 4.67, HBA 4, HBD 2, PSA 91.65, QED 0.57
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N(C)c1ccccc1
InChIKey: ZFMRDKUOJUMTAI-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.47, ALogP 3.43, HBA 4, HBD 1, PSA 82.86, QED 0.88
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N(C)c1ccc(Cl)cc1
InChIKey: MKFYBFAZPIICFT-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.91, ALogP 4.08, HBA 4, HBD 1, PSA 82.86, QED 0.82
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1N(C)C(=O)Nc1ccccc1
InChIKey: DQLXFTXMXKHOFK-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.47, ALogP 3.43, HBA 4, HBD 1, PSA 82.86, QED 0.88
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1
InChIKey: XHRZZTFQNMUILW-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.42, ALogP 3.01, HBA 4, HBD 1, PSA 79.62, QED 0.92
Compound (SMILES): CCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F
InChIKey: STLHLJNIPYIZBS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 290.35, ALogP 2.34, HBA 3, HBD 2, PSA 63.52, QED 0.39
Compound (SMILES): CCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: OLWUZZLDMIIGAL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.35, ALogP 2, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CCCCCC[S+]([O-])CC(O)(O)C(F)(F)F
InChIKey: HKZIQFVASKZXFR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 262.29, ALogP 1.56, HBA 3, HBD 2, PSA 63.52, QED 0.42
Compound (SMILES): CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: DGUDHQGBROOISV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 278.29, ALogP 1.22, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): CCCCCCOCC(O)(O)C(F)(F)F
InChIKey: JCVUFUGZJWRARV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 230.23, ALogP 1.83, HBA 3, HBD 2, PSA 49.69, QED 0.52
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ccc4c3)c2n1
InChIKey: XLVPNYUXEMZIGX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 331.34, ALogP 2.59, HBA 7, HBD 2, PSA 111.44, QED 0.53
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ncc4c3)c2n1
InChIKey: YDOSDBSTLFYMFG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 332.33, ALogP 1.99, HBA 8, HBD 2, PSA 124.33, QED 0.52
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]nnc4c3)c2n1
InChIKey: JLPAUIGRIPHUJC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 333.32, ALogP 1.38, HBA 9, HBD 2, PSA 137.22, QED 0.5
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccncc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: ZMVHNEIIUIUTLA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.69, ALogP 2.51, HBA 6, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3cccnc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: UPUVKGPXGOREFF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 534.69, ALogP 2.51, HBA 6, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc4[nH]ccc4c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: XAYFRJIEUZQYCM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 572.74, ALogP 3.6, HBA 5, HBD 5, PSA 158.16, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: YXXOMQLSCCTIBA-VWLOTQADSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 549.7, ALogP 2.09, HBA 7, HBD 5, PSA 181.28, QED 0.19
Compound (SMILES): O=C(NCCO)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: CFHAQEKGBFAWHP-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 318.14, ALogP 2.24, HBA 3, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: DDTUWRXQWNTOBX-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.14, ALogP 3.22, HBA 2, HBD 1, PSA 48.99, QED 0.87
Compound (SMILES): CC(C)NC(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: OHASWFKTVPUPOA-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.16, ALogP 3.66, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): NNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: RGHBSQSJDPVKRN-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.11, ALogP 1.99, HBA 3, HBD 3, PSA 83.8, QED 0.44
Compound (SMILES): O=C(NCCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: YXCNHRHORIEJOU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 314.17, ALogP 2.5, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): O=C(NCCCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: WVYKWEJVAOEUON-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 328.2, ALogP 2.89, HBA 3, HBD 3, PSA 78.01, QED 0.71
Compound (SMILES): COCCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: OHNIBFYMYVMUPX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 314.17, ALogP 2.76, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: ZBKYZKLPUVBTTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.36, ALogP 4.53, HBA 8, HBD 3, PSA 122.89, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1)N1CCCC1
InChIKey: WMGVRVGVSGARAS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.46, ALogP 5.66, HBA 8, HBD 2, PSA 100.11, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1Cl
InChIKey: MNAUGXCUMJLTFK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 490.72, ALogP 7.55, HBA 6, HBD 2, PSA 62.73, QED 0.31
Compound (SMILES): Cc1nc(Nc2ccc(C(F)(F)F)c(Cl)c2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: YBYZWKCBDRTNOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.75, ALogP 7.86, HBA 6, HBD 2, PSA 62.73, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(Oc3ccc4c(=O)cc(-c5ccc(O)cc5O)oc4c3)cc12
InChIKey: CBDANYYDYWOZEH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells by Griess method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 506.47, ALogP 6.14, HBA 8, HBD 3, PSA 130.34, QED 0.26
Compound (SMILES): C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(CC=C(C)C)c2CC=C(C)C)c(O)cc1O
InChIKey: YCJJCTRPAGXWGX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot based kinetic assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 464.65, ALogP 7.17, HBA 4, HBD 4, PSA 80.92, QED 0.22
Compound (SMILES): CC(C)=CCc1cc(CCCc2ccc(O)cc2O)ccc1O
InChIKey: CMOZGCJOTGLPKO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot based kinetic assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 312.41, ALogP 4.49, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(CC3OC3(C)C)c2CC=C(C)C)c(O)cc1O
InChIKey: YTBAFGRFSDPCBF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot based kinetic assay
Measurement: Ki = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 480.65, ALogP 6.38, HBA 5, HBD 4, PSA 93.45, QED 0.18
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Nc1ccccc1
InChIKey: CGHGOYBTSNAPFZ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.41, ALogP 2.25, HBA 5, HBD 2, PSA 100.88, QED 0.87
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Nc1ccccc1
InChIKey: VJVJSRDFIMSFEC-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.45, ALogP 2.17, HBA 5, HBD 2, PSA 94.89, QED 0.85
Compound (SMILES): COCCN(C)S(=O)(=O)c1cc(NC(=O)Nc2ccccc2)c(C)o1
InChIKey: XESWBZAIRXTAPJ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.43, ALogP 2.5, HBA 5, HBD 2, PSA 100.88, QED 0.78
Compound (SMILES): Cc1oc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)Nc1ccccc1
InChIKey: JEDVSDCPSTXRCB-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.42, ALogP 4.03, HBA 4, HBD 3, PSA 100.44, QED 0.63
Compound (SMILES): Cc1oc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccccc1
InChIKey: FTBJWHXFJGURMU-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.37, ALogP 2.48, HBA 4, HBD 2, PSA 91.65, QED 0.9
Compound (SMILES): O=C(CSCCc1ccccc1)C(F)(F)F
InChIKey: UJAGOKUXPHIFEB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 248.27, ALogP 3.09, HBA 2, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): OC(O)(CSCCc1ccccc1)C(F)(F)F
InChIKey: WJMZDJFZWPVFBV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 266.28, ALogP 2.21, HBA 3, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1
InChIKey: YMKSWEWZDCGBFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.36, ALogP 4.87, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): COc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1
InChIKey: DTTXZMKBEUKZIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.49, ALogP 4.11, HBA 5, HBD 2, PSA 72.48, QED 0.75