lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: DINKFNGXYXCXET-CFPLTKAMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 565.72, ALogP 3.98, HBA 4, HBD 4, PSA 120.32, QED 0.19
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: DGURFCUMIPDLKP-KIIRSEDSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 537.66, ALogP 3.67, HBA 4, HBD 4, PSA 120.32, QED 0.23
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: ZOVGXRHGFWDKQE-KIIRSEDSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 572.11, ALogP 4.32, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: MWTMCVFKRUPDMO-WUVDXXIJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 613.76, ALogP 5.33, HBA 4, HBD 4, PSA 120.32, QED 0.15
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: RHNGNMWBGQDHCL-WUVDXXIJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 627.79, ALogP 5.18, HBA 4, HBD 4, PSA 120.32, QED 0.14
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: NOTDOBQQTIMATG-BRMBYNPVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 676.82, ALogP 3.92, HBA 6, HBD 5, PSA 161.35, QED 0.14
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C2CCN(C(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: UAAHGKIBNJJSAH-JVTBPUHLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 648.81, ALogP 3.9, HBA 5, HBD 4, PSA 140.63, QED 0.18
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: ZUFOINAHHJZEII-YJSKTQEYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 685.85, ALogP 2.95, HBA 6, HBD 4, PSA 160.94, QED 0.18
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)N[C@@H]3Cc4c([nH]c5ccccc45)CN([C@@H](CCCCN)C(=O)NCc4ccccc4)C3=O)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: AOROARHDUIGAQH-ZATLWKIUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 725.92, ALogP 3.76, HBA 6, HBD 4, PSA 160.94, QED 0.18
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC3(CCc4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: WNZLKXMIIUCTMO-WUVDXXIJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 646.84, ALogP 4.92, HBA 4, HBD 4, PSA 123.56, QED 0.19
Compound (SMILES): NCCCC[C@@H](C(=O)NCCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: WZURUWGFQNMFMZ-CFPLTKAMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 565.72, ALogP 3.64, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FZVLPKXTAMQJHX-BBLJAVFZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 565.72, ALogP 4.16, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FZVLPKXTAMQJHX-BMEVIYHTSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 565.72, ALogP 4.16, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1cccc2ccccc12)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: FKDSJYRAQVLZBV-JVTBPUHLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 601.75, ALogP 4.75, HBA 4, HBD 4, PSA 120.32, QED 0.16
Compound (SMILES): COC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: VZIFZIHJHGBPNX-UTSIGBCTSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 476.58, ALogP 2.45, HBA 5, HBD 3, PSA 117.52, QED 0.32
Compound (SMILES): NCCCC[C@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: AUTAZSRNKRMUDE-XDSAXFAGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: UGHKKZYHWPSEOO-OTTABGKNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 489.62, ALogP 2.41, HBA 4, HBD 4, PSA 120.32, QED 0.33
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIKey: IEHNXMNAIZPSPF-QXPORQDFSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1133.36
Compound (SMILES): C[C@H](N)COC(=O)[C@@H](CCCCN)NC(=O)Cc1c(-c2ccc3ccccc3c2)[nH]c2c1ccc1ccccc12
InChIKey: NFVRGDRCCNEGBS-KCWXNJEJSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.68, ALogP 5.19, HBA 5, HBD 4, PSA 123.23, QED 0.14
Compound (SMILES): Cn1c(CCNS(=O)(=O)c2ccccc2)nnc1SCc1cccnc1
InChIKey: GXMKUJMUQZPQBY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.51, ALogP 2.02, HBA 7, HBD 1, PSA 89.77, QED 0.59
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCc1ccccn1
InChIKey: KJIJJEXSOCZUTR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.52, ALogP 2.84, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)O
InChIKey: YXEBSXYGUFCDLG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 0.48, HBA 5, HBD 1, PSA 93.14, QED 0.85
Compound (SMILES): Cc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)n2)cc1
InChIKey: UDBXHXOXLFVHMF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.52, ALogP 3.14, HBA 6, HBD 1, PSA 105.4, QED 0.46
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)c(C)c1
InChIKey: CGRNTOQPBAZFCO-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.47, ALogP 1.36, HBA 5, HBD 2, PSA 93.73, QED 0.68
Compound (SMILES): Cc1csc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)n1
InChIKey: UQZBEXRWKGGPGI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.38, ALogP 2.42, HBA 8, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): Cc1cnc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)s1
InChIKey: QAYSCRQTQREBQP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.38, ALogP 2.42, HBA 8, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): Nc1nc(-c2ncco2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: YKXAXNRPKPCUCH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 2108 nM (pChEMBL 5.679999828338623)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Nc1nc(-c2cccs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VFOPMEYYKVBQQE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 326.36, ALogP 2.72, HBA 7, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): Nc1nc(-c2cnn[nH]2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: WCWZDKZUOSZJPV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 2806 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.28, ALogP 0.78, HBA 8, HBD 2, PSA 124.08, QED 0.57
Compound (SMILES): Nc1nc(-c2cncs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VVFOTYRTTIHHKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1779 nM (pChEMBL 5.75)
Descriptors: MW 327.35, ALogP 2.11, HBA 8, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): CCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CPCMZDILGQJEOE-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 528.68, ALogP 1.8, HBA 6, HBD 5, PSA 171.47, QED 0.22
Compound (SMILES): CCOC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: LUPXQCQGUVPHLX-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 544.68, ALogP 2.02, HBA 7, HBD 5, PSA 180.7, QED 0.21
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: XIBQTLNUGOHWIX-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 533.7, ALogP 3.11, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(Sc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: RWPXOVAOJJAGFC-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 473.33, ALogP 7.31, HBA 6, HBD 1, PSA 50.7, QED 0.32
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), 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 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), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
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), 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 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), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.28, ALogP 5.88, HBA 6, HBD 2, PSA 62.73, QED 0.46
Compound (SMILES): CCCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(NCCCN(C)C)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: HZCOXNYPZDXKMY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 578.19, ALogP 7.25, HBA 9, HBD 2, PSA 91.03, QED 0.17
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C(C)C)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIKey: DZTFPZKZIDYCTE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 578.19, ALogP 7.42, HBA 9, HBD 2, PSA 91.03, QED 0.18
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(Oc3ccc4oc(-c5ccccc5)cc(=O)c4c3)ccc12
InChIKey: IGRXBHDMCKHQQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using ATP as substrate preincubated for 40 mins followed by substrate addition and measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 3.41, HBA 4, HBD 2, PSA 91.65, QED 0.87
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(S(C)(=O)=O)cc3)nc3ccccn23)cc1
InChIKey: UNTASYNLOXJHRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGHS2 in human whole blood assessed as inhibition of TXB2 production by radioimmunoassay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.47, ALogP 4.16, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): NCc1cccc(C[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)c1
InChIKey: CHTPAWPHBCPSKZ-BCRBLDSWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 613.73, ALogP 6.87, HBA 4, HBD 2, PSA 84.66, QED 0.18
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3)c2n1
InChIKey: OSSDIBDBSUPBAU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1138 nM (pChEMBL 5.940000057220459)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1181 nM (pChEMBL 5.929999828338623)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1233 nM (pChEMBL 5.909999847412109)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1174 nM (pChEMBL 5.929999828338623)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 3809 nM (pChEMBL 5.420000076293945)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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, 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 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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (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: 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 = 289 nM (pChEMBL 6.539999961853027)
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: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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, 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 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: 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 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), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 1 nM (pChEMBL 9)
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), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.37, ALogP 6.24, HBA 7, HBD 3, PSA 100.03, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(Oc4ccc5c(=O)cc(-c6ccccc6)oc5c4)ccc3o2)c(OC)c1
InChIKey: JMIPMNPRGHONKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.52, ALogP 7.04, HBA 7, HBD 0, PSA 88.11, QED 0.23
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(Oc3ccc4oc(-c5ccc(O)cc5O)cc(=O)c4c3)ccc12
InChIKey: HUFAZGKMEJCLGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.47, ALogP 6.44, HBA 7, HBD 2, PSA 110.11, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(Oc4ccc5oc(-c6ccc(OC)cc6OC)cc(=O)c5c4)cc3o2)cc1
InChIKey: WOFKUVYVXKBZLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 578.57, ALogP 7.06, HBA 9, HBD 0, PSA 106.57, QED 0.19
Compound (SMILES): O=C(NCc1cccnc1)c1cc(C(=O)NCc2cccnc2)ncn1
InChIKey: NHPBWKYFMTXWAA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 348.37, ALogP 1.13, HBA 6, HBD 2, PSA 109.76, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1cc(C(=O)NCc2ccccc2)ncn1
InChIKey: WIUCYEOLRGUYEH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.39, ALogP 2.34, HBA 4, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): Cc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(C)c3)ncn2)c1
InChIKey: GTBUZLPQANSGGE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 374.44, ALogP 2.95, HBA 4, HBD 2, PSA 83.98, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)oc2C)cc1
InChIKey: RZVCZOXXIUMNHD-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 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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
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: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 24 hrs
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
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 24 hrs
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
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 24 hrs
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 2576 nM (pChEMBL 5.590000152587891)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 2467 nM (pChEMBL 5.610000133514404)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1019 nM (pChEMBL 5.989999771118164)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 1359 nM (pChEMBL 5.869999885559082)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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, 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 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: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
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: 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 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: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.25, ALogP 2.13, HBA 4, HBD 2, PSA 72.46, QED 0.87