lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1CO)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: QSSYANMMEQLBHR-HIFRSBDPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 377.87, ALogP 2.97, HBA 5, HBD 2, PSA 78.6, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1CO)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: QSSYANMMEQLBHR-UKRRQHHQSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 377.87, ALogP 2.97, HBA 5, HBD 2, PSA 78.6, QED 0.86
Compound (SMILES): O=C(N[C@H]1CC[C@H](CO)CC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: DCIAJQYVIKONRS-SAZUREKKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(N[C@H]1CC[C@@H](CO)CC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: DCIAJQYVIKONRS-AKAXFMLLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 level incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OCC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: UBQYFOICFVDDTF-TZIWHRDSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 445.99, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.68
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC(=O)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: SVASIHMRMUKLFQ-GDBMZVCRSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 377.87, ALogP 3.38, HBA 5, HBD 1, PSA 67.6, QED 0.88
Compound (SMILES): CCCCO[C@@H]1CCC[C@H]1NC(=O)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: OGQQOHBJARMYPP-IEBWSBKVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.95, ALogP 4.55, HBA 5, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): O=C(NC1CCCC1C(=O)O)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: OPOPYFWSNGVSOW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 391.86, ALogP 3.07, HBA 5, HBD 2, PSA 95.67, QED 0.83
Compound (SMILES): O=C(NC1CCCC1c1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: VDADWYKVUHMQAE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.94, ALogP 5.15, HBA 4, HBD 1, PSA 58.37, QED 0.63
Compound (SMILES): CC1CCCC1NC(=O)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: QNEFGNKZMJLFIA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 361.87, ALogP 4, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: CHCVHYYZXOYBSA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 375.9, ALogP 4.54, HBA 4, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): O=C(NC1CCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: UIMZFPJZTGZACX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.82, ALogP 3.37, HBA 4, HBD 1, PSA 58.37, QED 0.94
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: XSGKNRRFRFSUAK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 361.87, ALogP 4.15, HBA 4, HBD 1, PSA 58.37, QED 0.89
Compound (SMILES): CN(C(=O)C1CCN(c2nc3cc(Cl)ccc3o2)CC1)C1CCCC1
InChIKey: JZKDNJFWWXZRMP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.87, ALogP 4.1, HBA 4, HBD 0, PSA 49.58, QED 0.83
Compound (SMILES): O=C(NC1CCCC1)N1CCCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: AQTKTALCKROFJO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.86, ALogP 3.65, HBA 4, HBD 1, PSA 61.61, QED 0.89
Compound (SMILES): O=C(NC1CCCC1)N1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: KHILWEMMFZYLOM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.83, ALogP 3.26, HBA 4, HBD 1, PSA 61.61, QED 0.9
Compound (SMILES): O=S(=O)(NC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: HPWJOWKSDZBHEL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.9, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.88
Compound (SMILES): O=C(CCCNc1nc2cc(Cl)ccc2o1)NC1CCCC1
InChIKey: JMJNAGBLPSBNBK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.81, ALogP 3.73, HBA 4, HBD 2, PSA 67.16, QED 0.8
Compound (SMILES): CSCCNC(=O)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: IHETZMCQHGPOGT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.88, ALogP 3.18, HBA 5, HBD 1, PSA 58.37, QED 0.84
Compound (SMILES): O=C(NC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: RHVOATXSWKOVKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human fetal fibroblast assessed as SnCl2-induced PGF2alpha production after 40 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.85, ALogP 3.76, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): CC(C)=CCCC(C)=CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: APPIOIDSLGCBAD-UHFFFAOYSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using GPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 393.32, ALogP 2.19, HBA 5, HBD 4, PSA 145.77, QED 0.37
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1c[nH]c2ccccc12
InChIKey: ABTAXWSUNAOHLO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (unknown origin) expressed in Sf9 cells pre-incubated with compound for 15 mins before incubation with cAMP substrate for 1 hr
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 490.56, ALogP 4.68, HBA 7, HBD 1, PSA 90.09, QED 0.44
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: LGVAHROYOHSZDL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (unknown origin) expressed in Sf9 cells pre-incubated with compound for 15 mins before incubation with cAMP substrate for 1 hr
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 496.52, ALogP 4.11, HBA 9, HBD 0, PSA 117.44, QED 0.27
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1
InChIKey: LRKGQBKBMALHOE-RVWIWJKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 483.54, ALogP 4.59, HBA 5, HBD 2, PSA 70.15, QED 0.54
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3ccccc3)CC2)C1
InChIKey: ZTHPXRKJHZNDEX-WBANQOEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 499.54, ALogP 3.69, HBA 6, HBD 3, PSA 90.38, QED 0.48
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1
InChIKey: FCRCLSDNFGBESZ-CIEDQVTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3ccns3)CC2)C1
InChIKey: UAISHSJUKZZNTF-CIEDQVTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: UVNOHJFVSYGPNY-CIEDQVTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): Cc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: AFSXROFWADTOSY-QBNMFFNISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.58, ALogP 3.46, HBA 8, HBD 3, PSA 103.27, QED 0.46
Compound (SMILES): CC(C)c1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: JFVMCTNIXRINDX-YGFACIEFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 548.64, ALogP 4.27, HBA 8, HBD 3, PSA 103.27, QED 0.41
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: MFANEEYLZLZCGQ-FEHRVWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 530.55, ALogP 3.09, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): COc1cccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)n1
InChIKey: ILLLEZNQARTKHO-YGFACIEFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 530.55, ALogP 3.09, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): Nc1cnccc1[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: ZHSWLZQOHOYDQW-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 499.54, ALogP 3.56, HBA 7, HBD 3, PSA 109.06, QED 0.48
Compound (SMILES): COc1cnccc1[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: WUDISVMQPSNWSK-UWUNEBHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.55, ALogP 3.99, HBA 7, HBD 2, PSA 92.27, QED 0.49
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cccnc3)CC2)C1
InChIKey: QAERCTROONLUNY-MOBUCQHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.53, ALogP 3.98, HBA 6, HBD 2, PSA 83.04, QED 0.55
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc(O)cn3)CC2)C1
InChIKey: HCMNHKKXBRMTLE-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 500.53, ALogP 3.69, HBA 7, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): Nc1cccnc1[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: GEASWLLRXOGPGB-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 499.54, ALogP 3.56, HBA 7, HBD 3, PSA 109.06, QED 0.48
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccn3)CC2)C1
InChIKey: ZTXJUGRGUSXVNX-UWUNEBHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 484.53, ALogP 3.98, HBA 6, HBD 2, PSA 83.04, QED 0.55
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3O)CC2)C1
InChIKey: ZSIJRKFDESNGJM-UWUNEBHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 499.54, ALogP 4.29, HBA 6, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): N#Cc1ccccc1[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: PWBWAGXCEDGBQO-UEDWGHLCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 508.55, ALogP 4.46, HBA 6, HBD 2, PSA 93.94, QED 0.51
Compound (SMILES): Cc1nc(NCC(=O)NC2CN([C@H]3CC[C@@](O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1
InChIKey: HRPXSIUYBAAHQX-QBNMFFNISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 520.58, ALogP 3.46, HBA 8, HBD 3, PSA 103.27, QED 0.46
Compound (SMILES): O=C(CNc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: VSEDSFRLQXFULM-VVONHTQRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 574.55, ALogP 4.17, HBA 8, HBD 3, PSA 103.27, QED 0.38
Compound (SMILES): O=C(CNc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: PCWCPRLYGHIJBK-QXONSOMPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 573.56, ALogP 4.77, HBA 7, HBD 3, PSA 90.38, QED 0.37
Compound (SMILES): N#Cc1cc(NCC(=O)NC2CN([C@H]3CC[C@@](O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1
InChIKey: PLXXDDSZFXMDTO-XZMJRDFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 530.58, ALogP 3.62, HBA 8, HBD 3, PSA 114.17, QED 0.45
Compound (SMILES): O=C(CNc1ccnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: LSNMCGAJTRFBRL-QBNMFFNISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as [3H]astemizole binding activity
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.57, ALogP 3.75, HBA 7, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): Cc1ccccc1-c1ccccc1/C=N/NCCN1CCCC(C(=O)O)C1
InChIKey: DOSCZWHKVSLOGD-BUVRLJJBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 1563.15 nM (pChEMBL 5.809999942779541)
Descriptors: MW 365.48, ALogP 3.38, HBA 4, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccccc2/C=N/NCCN2CCCC(C(=O)O)C2)cc1
InChIKey: WQDAQQXGPVIQKU-BUVRLJJBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 3404.08 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.48, ALogP 3.38, HBA 4, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccccc2/C=N/NCCN2CCCC(C(=O)O)C2)c(C)c1
InChIKey: DRYAOUXKBUFWGB-MFKUBSTISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 835.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 379.5, ALogP 3.69, HBA 4, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(C(F)(F)F)cc2C(F)(F)F)C1
InChIKey: LZBLDTSZTPAOKT-IURWMYGYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 2824.88 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.44, ALogP 5.11, HBA 4, HBD 2, PSA 64.93, QED 0.25
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccccc2Cl)C1
InChIKey: NWVSELWWRYDLAI-ZVHZXABRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.9, ALogP 3.73, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(Cl)cc2)C1
InChIKey: JRVADOIMPAERRL-ZVHZXABRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 972.75 nM (pChEMBL 6.010000228881836)
Descriptors: MW 385.9, ALogP 3.73, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: OUGCWLDALDPEDK-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 61.24 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.34, ALogP 4.38, HBA 4, HBD 2, PSA 64.93, QED 0.4
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccccc2Cl)C1
InChIKey: XLQMMAXXNSGPII-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 1233.1 nM (pChEMBL 5.909999847412109)
Descriptors: MW 403.89, ALogP 3.87, HBA 4, HBD 2, PSA 64.93, QED 0.42
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccc(Cl)cc2)C1
InChIKey: BIQSIIGSYMTDTN-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 1958.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 403.89, ALogP 3.87, HBA 4, HBD 2, PSA 64.93, QED 0.42
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(Cl)cc2F)C1
InChIKey: AVEAUDSYLSEJRT-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 126.18 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.89, ALogP 3.87, HBA 4, HBD 2, PSA 64.93, QED 0.42
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: PSZLAWAZKWDWEL-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 291.74 nM (pChEMBL 6.539999961853027)
Descriptors: MW 403.89, ALogP 3.87, HBA 4, HBD 2, PSA 64.93, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCO/N=C(\Cc2ccccc2F)c2ccccc2F)C1
InChIKey: RGZZLDNRXMBACV-SZTNPAGBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.44, ALogP 3.72, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2ccccc2-c2ccccc2)C1
InChIKey: IJPNPQXTMJLALF-HXUWFJFHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.46, ALogP 3.71, HBA 3, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): O=Cc1ccccc1-c1c(F)cc(F)cc1F
InChIKey: NBKGRVWHEKWIHY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.19, ALogP 3.58, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccccc2)C1
InChIKey: SAEZFHUKROHNHJ-HZHRSRAPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 4920.4 nM (pChEMBL 5.309999942779541)
Descriptors: MW 351.45, ALogP 3.07, HBA 4, HBD 2, PSA 64.93, QED 0.46
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccccc2F)C1
InChIKey: WTWSRHPHFIWBLD-ZVHZXABRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 528.45 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.44, ALogP 3.21, HBA 4, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2)C1
InChIKey: VNAPVNJMBHVQTQ-ZVHZXABRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 1794.73 nM (pChEMBL 5.75)
Descriptors: MW 369.44, ALogP 3.21, HBA 4, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2F)C1
InChIKey: LDLUPFLWZMALFG-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 128.53 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.43, ALogP 3.35, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): O=C(O)C1CCCN(CCN/N=C/c2ccccc2-c2cccc(F)c2F)C1
InChIKey: LIFRGUCUOKAKCK-DHRITJCHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.43, ALogP 3.35, HBA 4, HBD 2, PSA 64.93, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@]1(C)C(=O)NCCC(=O)O
InChIKey: WSUFYWDDGAKRPT-NVQOMKKLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Binding affinity to I-domain of human integrin alphaL (amino acid residues 128 to 307) plus initial methionine expressed in Escherichia coli by NMR spectroscopy
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 497.59, ALogP 3.57, HBA 6, HBD 3, PSA 130.8, QED 0.3
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3cccc4ccccc34)cc12
InChIKey: VHWGAQUWEXQEGN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 316.4, ALogP 4.4, HBA 2, HBD 2, PSA 51.04, QED 0.57
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3ccc(-c4ccccc4)cc3)cc12
InChIKey: HOTNCLIOOMCVME-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.44, ALogP 4.92, HBA 2, HBD 2, PSA 51.04, QED 0.52
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3cccc(Oc4ccccc4)c3)cc12
InChIKey: QIXHONYXMGWOAK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.44, ALogP 5.04, HBA 3, HBD 2, PSA 60.27, QED 0.49
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: IJFIYHRPOLPCNP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 388.47, ALogP 4.92, HBA 4, HBD 2, PSA 69.5, QED 0.4
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc12
InChIKey: BBDBBBAWSXDMFZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 433.46, ALogP 4.83, HBA 6, HBD 2, PSA 112.64, QED 0.21
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4[N+](=O)[O-])cc3)cc12
InChIKey: BCMSOKKQWPEPDS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.46, ALogP 4.83, HBA 6, HBD 2, PSA 112.64, QED 0.21
Compound (SMILES): COC(=O)NCCc1c[nH]c2ccc(OCc3ccc(-c4ccccc4)cc3)cc12
InChIKey: ZJFBXAWZKFFGEY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 400.48, ALogP 5.31, HBA 3, HBD 2, PSA 63.35, QED 0.44
Compound (SMILES): COC(=O)NCCc1c[nH]c2ccc(OCc3cccc(Oc4ccccc4)c3)cc12
InChIKey: YLFRKGKXHLYFCJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.48, ALogP 5.44, HBA 4, HBD 2, PSA 72.58, QED 0.4
Compound (SMILES): COC(=O)NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: LGVIZVIHBNKWPQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 446.5, ALogP 5.32, HBA 5, HBD 2, PSA 81.81, QED 0.32
Compound (SMILES): O=C(O)NCCc1c[nH]c2ccc(OCc3ccc(-c4ccccc4)cc3)cc12
InChIKey: LPRQPTZPJQXJBU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 386.45, ALogP 5.22, HBA 2, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): O=C(O)NCCc1c[nH]c2ccc(OCc3cccc(Oc4ccccc4)c3)cc12
InChIKey: FHLURVQTWPLGJM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 402.45, ALogP 5.35, HBA 3, HBD 3, PSA 83.58, QED 0.37
Compound (SMILES): O=C(O)NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: KVJDOWCFYMTZCC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 432.48, ALogP 5.23, HBA 4, HBD 3, PSA 92.81, QED 0.3
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: IUWVJCIEWSQGHH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 2, PSA 51.04, QED 0.74
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3ccc4ccccc4c3)cc12
InChIKey: UBHBUEDQVADLKZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.4, ALogP 4.4, HBA 2, HBD 2, PSA 51.04, QED 0.57
Compound (SMILES): O=C(NCCO)Nc1nc2ccc(S(=O)(=O)NCc3ccccc3F)cc2[nH]1
InChIKey: QWWUCBMSKUSTBT-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-DL-arginine para-nitroanilide-HCl as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 407.43, ALogP 1.29, HBA 5, HBD 5, PSA 136.21, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4ccccc4oc3=O)cn12
InChIKey: BIBMGOMAPOAXCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 222.48 nM (pChEMBL 6.650000095367432)
Descriptors: MW 397.44, ALogP 2.97, HBA 7, HBD 1, PSA 107.67, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4cc(Cl)ccc4oc3=O)cn12
InChIKey: XMZKFAPDXBPXLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.48 nM (pChEMBL 7.630000114440918)
Descriptors: MW 431.88, ALogP 3.62, HBA 7, HBD 1, PSA 107.67, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4cc(Br)ccc4oc3=O)cn12
InChIKey: AWNHWELMVPGCNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 225.58 nM (pChEMBL 6.650000095367432)
Descriptors: MW 476.33, ALogP 3.73, HBA 7, HBD 1, PSA 107.67, QED 0.39
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: BIZKOGDKLWMQPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 435.55, ALogP 3.9, HBA 4, HBD 2, PSA 94.15, QED 0.55
Compound (SMILES): CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: WYOGKBISHJDQGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.55, ALogP 3.56, HBA 5, HBD 2, PSA 105.23, QED 0.57
Compound (SMILES): CN(CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O)S(C)(=O)=O
InChIKey: GTWKEOPOJIKGNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.48, ALogP 0.98, HBA 6, HBD 3, PSA 132.46, QED 0.49
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: YZYLVRWBRSZBRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.47, ALogP 1.67, HBA 6, HBD 3, PSA 129.22, QED 0.56
Compound (SMILES): CSCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: RIPDCFPJCGHFPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.44, ALogP 2.45, HBA 5, HBD 3, PSA 95.08, QED 0.56
Compound (SMILES): C[C@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: NKASXVZVFGZXDX-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.37, ALogP 1.47, HBA 5, HBD 4, PSA 115.31, QED 0.54
Compound (SMILES): C[C@@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: NKASXVZVFGZXDX-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.37, ALogP 1.47, HBA 5, HBD 4, PSA 115.31, QED 0.54
Compound (SMILES): CC(C)(CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: UMJDGJBTISXJDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.4, ALogP 1.86, HBA 5, HBD 4, PSA 115.31, QED 0.54
Compound (SMILES): C[C@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: GJVSFGHPHYFQLR-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.37, ALogP 1.47, HBA 5, HBD 4, PSA 115.31, QED 0.54
Compound (SMILES): C[C@@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: GJVSFGHPHYFQLR-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.37, ALogP 1.47, HBA 5, HBD 4, PSA 115.31, QED 0.54
Compound (SMILES): CC(C)(CO)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: WALXSGFVDFDFRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.42, ALogP 2.11, HBA 5, HBD 4, PSA 115.31, QED 0.51
Compound (SMILES): Cn1c(=O)c(C(=O)NCC(F)F)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: QFLCQXLLYBPIOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.35, ALogP 2.36, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): Cn1c(=O)c(C(=O)NCCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: XGKQXPNWENYBRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.4, ALogP 1.48, HBA 6, HBD 3, PSA 104.45, QED 0.56
Compound (SMILES): C[C@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIKey: CEHXEXNUZXZFBO-LLVKDONJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.4, ALogP 1.48, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): C[C@@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIKey: CEHXEXNUZXZFBO-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.4, ALogP 1.48, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): Cn1c(=O)c(C(=O)NC(C)(C)CO)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: UQYIROSZMPUXPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.42, ALogP 1.87, HBA 6, HBD 3, PSA 104.45, QED 0.61
Compound (SMILES): Cn1c(=O)c(C(=O)NC2(CO)CCCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: YUXVWYIJHBNXND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.46, ALogP 2.4, HBA 6, HBD 3, PSA 104.45, QED 0.58
Compound (SMILES): C[C@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIKey: JRJOAWBBGFRSKN-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.39, ALogP 1.48, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): C[C@@H](CO)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIKey: PEUHOTMXYZUPRW-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.42, ALogP 1.73, HBA 6, HBD 3, PSA 104.45, QED 0.59
Compound (SMILES): C[C@H](CO)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIKey: PEUHOTMXYZUPRW-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.42, ALogP 1.73, HBA 6, HBD 3, PSA 104.45, QED 0.59
Compound (SMILES): Cn1c(=O)c(C(=O)NCCCN2CCCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: AVXCXHYUUGRBRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.5, ALogP 2.58, HBA 6, HBD 2, PSA 87.46, QED 0.55
Compound (SMILES): CC(C)CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: DNJMCRPXQNYUQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.42, ALogP 3.13, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): CCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: JGLXZAUYBWNGQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.4, ALogP 2.12, HBA 5, HBD 3, PSA 104.31, QED 0.54
Compound (SMILES): CC(C)OCCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: BYNSTEGOZNNRLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.45, ALogP 2.9, HBA 5, HBD 3, PSA 104.31, QED 0.49
Compound (SMILES): O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: VNZXVEIWQGWCSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.34, ALogP 1.08, HBA 5, HBD 4, PSA 115.31, QED 0.55