lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCOc2ccc3c(c2)c(CCN)cn3CCCCCc2ccc(SC)cc2)cc1.Cl
InChIKey: FWTCCHHGCSCLLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 502.72, ALogP 6.91, HBA 5, HBD 1, PSA 49.41, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: MILYGLPPFZFDKS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 527.71, ALogP 5.12, HBA 5, HBD 2, PSA 111.54, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCCOc1ccc(N2CCN(Cc3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1
InChIKey: MNTJYDDCSYGSSY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 618.91, ALogP 8.92, HBA 6, HBD 1, PSA 74.6, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(N2CCN(Cc3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1
InChIKey: QIANMNQWQRDEJX-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.8, ALogP 7.36, HBA 6, HBD 1, PSA 74.6, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCCCOc1ccc(N2CCN(C(=O)c3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1
InChIKey: ZUSRWAOSQAIHPC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 632.89, ALogP 8.56, HBA 6, HBD 1, PSA 91.67, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(N2CCN(C(=O)c3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1
InChIKey: IGUGSDOGBRJVNH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 576.78, ALogP 7, HBA 6, HBD 1, PSA 91.67, QED 0.16
Compound (SMILES): CCCCCCCCCCOc1ccc(N2CCN(C(=O)c3ccc(Cc4noc(=O)[nH]4)cc3)CC2)cc1
InChIKey: AIDBAKYBXFGRNB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 520.67, ALogP 5.44, HBA 6, HBD 1, PSA 91.67, QED 0.28
Compound (SMILES): NC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: UNYZXVQYBXGDJS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.49, ALogP 4.22, HBA 5, HBD 4, PSA 130.72, QED 0.31
Compound (SMILES): CCNC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: HEUIHAJXEGXNNB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 479.54, ALogP 4.87, HBA 5, HBD 4, PSA 116.73, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(=O)N3CCOCC3)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: RHDBNLYQAOUIAE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 521.58, ALogP 4.6, HBA 6, HBD 3, PSA 117.17, QED 0.3
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(NC(C)=O)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CSFNNUIZTRGKSQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 555.64, ALogP 7.38, HBA 5, HBD 4, PSA 116.73, QED 0.16
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(NC(C)=O)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: NYHVIVWBHLTODF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 555.64, ALogP 7.38, HBA 5, HBD 4, PSA 116.73, QED 0.16
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CRVFIGQYZIENPM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.69, ALogP 7.49, HBA 5, HBD 3, PSA 90.87, QED 0.18
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cc(CN(C)C)ccc4C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: KJAGZTFLBMDQQT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 569.71, ALogP 7.79, HBA 5, HBD 3, PSA 90.87, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: BQYUDMQJOHMTEM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 555.69, ALogP 7.49, HBA 5, HBD 3, PSA 90.87, QED 0.18
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: LLGYBOCRDSLEKE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 569.71, ALogP 7.79, HBA 5, HBD 3, PSA 90.87, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCCC5)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: LHPRXXKFQZEGMG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 581.72, ALogP 8.02, HBA 5, HBD 3, PSA 90.87, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: HFSFBCFFSSYGFK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 597.72, ALogP 7.26, HBA 6, HBD 3, PSA 100.1, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CBLIPXTZSVBWET-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 597.72, ALogP 7.26, HBA 6, HBD 3, PSA 100.1, QED 0.17
Compound (SMILES): CC1(C)CC(NC(=O)C(C)(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: WYLPBGSDNSBKPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 573.83, ALogP 7.41, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): CC1(C)CC(NC(=O)CC(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: ONIULYGRFWGEHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 573.83, ALogP 7.41, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): N=c1oc2c(O)c(O)ccc2cc1C(=O)NCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N
InChIKey: GNUASFZMLHVMHE-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of recombinant dynamin 2 expressed in Sf9 cells by malachite green GTPase assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.41, ALogP 1.12, HBA 10, HBD 8, PSA 213.1, QED 0.16
Compound (SMILES): CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey: RUVPNJSJTWTANE-LFCBYZEKSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 486.61, ALogP 2.75, HBA 7, HBD 3, PSA 116.59, QED 0.41
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCC(CO)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: YRVSFLWYKOXNHW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 439.56, ALogP 3.08, HBA 9, HBD 2, PSA 101.22, QED 0.49
Compound (SMILES): CCOCCn1nc(C)c2nc(N3CCC(C(N)=O)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: FACLOOSIUCBIPK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 438.54, ALogP 2.32, HBA 9, HBD 2, PSA 124.08, QED 0.51
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCC(C(N)=O)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: WCRZNYFZUQOBDV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 452.56, ALogP 2.57, HBA 9, HBD 2, PSA 124.08, QED 0.47
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCCC(C(N)=O)C3)nc(Nc3cc(C)ccn3)c21
InChIKey: GXZQZXDEHAFIGK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 452.56, ALogP 2.57, HBA 9, HBD 2, PSA 124.08, QED 0.47
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)cc1
InChIKey: FIJJKYHWQONMJF-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.9, ALogP 5.24, HBA 4, HBD 1, PSA 52.9, QED 0.73
Compound (SMILES): Cc1cccc(C)c1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: IVHBUIFRGPJMGU-MMMRZKAQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 400.93, ALogP 5.55, HBA 4, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c1C
InChIKey: CTEBSCCOFDJUSN-YXKLRJOASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.93, ALogP 5.55, HBA 4, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c(C)c1
InChIKey: CRTPVZQHPVGBKG-YXKLRJOASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.93, ALogP 5.55, HBA 4, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): CCc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: YULNUQCLHVBLCS-RINAVELBSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.93, ALogP 5.49, HBA 4, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): COc1ccc(CCCCCn2c3c(c4cc(OCCc5ccc(O)cc5)ccc42)CC(N)CC3)cc1.Cl
InChIKey: BDAWFLTVSMERKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 498.67, ALogP 6.21, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccc(C(F)(F)F)cc2)C1
InChIKey: KERRRBYBMZBSQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 536.64, ALogP 7.22, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(C(=O)Nc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: OJYCCVFBPRISCN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 555.81, ALogP 7.36, HBA 5, HBD 2, PSA 94.47, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)Nc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: QMWQLTBGRKPWOF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 499.7, ALogP 5.8, HBA 5, HBD 2, PSA 94.47, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)Nc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: JXOILFSKJUQXRP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 598.83, ALogP 7.07, HBA 5, HBD 3, PSA 123.57, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)Nc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: CWGWNKDVOQFQEZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 542.73, ALogP 5.51, HBA 5, HBD 3, PSA 123.57, QED 0.24
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)cc1
InChIKey: NSQXHPWPAPWSLN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.64, ALogP 5.98, HBA 5, HBD 3, PSA 90.87, QED 0.24
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)cc1
InChIKey: DODANUINFWAAIF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.64, ALogP 5.98, HBA 5, HBD 3, PSA 90.87, QED 0.24
Compound (SMILES): CC1(C)CC(NC(=O)C(F)(F)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: MCGIWMYXNXWIGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 541.81, ALogP 6.72, HBA 4, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2ccccc2O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: SWTYJFXTOTYOGR-XMMPIXPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 553.87, ALogP 8.11, HBA 4, HBD 2, PSA 71.45, QED 0.27
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2ccccc2N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: VYDCJJLOXCGZJB-RUZDIDTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 552.89, ALogP 7.99, HBA 4, HBD 2, PSA 77.24, QED 0.25
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)NCCCNC(=O)c1cc2cccc(O)c2oc1=N
InChIKey: NKEWQXUSKCGFTE-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of recombinant dynamin 2 expressed in Sf9 cells by malachite green GTPase assay
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 448.44, ALogP 2.1, HBA 8, HBD 6, PSA 172.64, QED 0.25
Compound (SMILES): N=c1oc2c(O)c(O)ccc2cc1C(=O)NCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N
InChIKey: WOZKPVAKLXHYED-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of recombinant dynamin 2 expressed in Sf9 cells by malachite green GTPase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 480.43, ALogP 1.51, HBA 10, HBD 8, PSA 213.1, QED 0.15
Compound (SMILES): N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N
InChIKey: FKOFIPBOYPUDNV-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of recombinant dynamin 2 expressed in Sf9 cells by malachite green GTPase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 480.43, ALogP 1.51, HBA 10, HBD 8, PSA 213.1, QED 0.15
Compound (SMILES): CCOCCn1nc(C)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: GJIPNAIUFBLBDU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 439.52, ALogP 2.92, HBA 9, HBD 2, PSA 118.29, QED 0.51
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: IQZQWPRZFLHJFI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 453.55, ALogP 3.17, HBA 9, HBD 2, PSA 118.29, QED 0.47
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-DNQXCXABSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by isothermal titration calorimetric assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by isothermal titration calorimetric assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1Cl
InChIKey: DODIJOZGHSOFSJ-HQYQRZIKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 407.32, ALogP 5.58, HBA 4, HBD 1, PSA 52.9, QED 0.68
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1cccc(Cl)c1
InChIKey: AADCSVDRPUOIIJ-UYMBLXCVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.32, ALogP 5.58, HBA 4, HBD 1, PSA 52.9, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: JQQNLOQLPWDNEQ-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 421.35, ALogP 5.89, HBA 4, HBD 1, PSA 52.9, QED 0.63
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)cc1Cl
InChIKey: FCBWTKPVETVEOT-DOBJMIJASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 421.35, ALogP 5.89, HBA 4, HBD 1, PSA 52.9, QED 0.63
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: KBZJYFPHYVIWPF-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 402.9, ALogP 4.94, HBA 5, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCc2ccccc2)C1
InChIKey: BTEKXHXTQRFNMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.59, ALogP 5.42, HBA 4, HBD 2, PSA 60.41, QED 0.38
Compound (SMILES): Cl.NC1CCc2[nH]c3ccc(OCCc4ccc(O)cc4)cc3c2C1
InChIKey: WMJSMAXEKISOHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 322.41, ALogP 3.31, HBA 3, HBD 3, PSA 71.27, QED 0.69
Compound (SMILES): COCCc1ccc(O)cc1
InChIKey: FAYGEALAEQKPDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 152.19, ALogP 1.58, HBA 2, HBD 1, PSA 29.46, QED 0.71
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(SCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NCFMZGIAJAIHIG-CUBALJKWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 390.44, ALogP 1.53, HBA 8, HBD 3, PSA 104.29, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)C(C)C1
InChIKey: WOFVAFZQSVMEAF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 554.82, ALogP 7.36, HBA 5, HBD 1, PSA 82.44, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: ONTKIUFMGHVNJP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN5CCCC5)c4)cc23)cc1
InChIKey: VTKXOUFYFLRSDX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.68, ALogP 6.52, HBA 5, HBD 3, PSA 90.87, QED 0.21
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCCC5)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: XBPYCPJZSVLGEO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 533.68, ALogP 6.47, HBA 5, HBD 2, PSA 82.08, QED 0.25
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: QRLAIUSGKUVHBM-XMMPIXPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 555.89, ALogP 7.69, HBA 4, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): Cc1c[nH]nc1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: YNFKZGWEHWNWDI-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cc1[nH]nc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)c1C
InChIKey: SXPIENJWEFLRFA-HSZRJFAPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 555.89, ALogP 7.75, HBA 4, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): CN(C)CC(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
InChIKey: IEKWKJWERXTPMS-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to human CXCR4 expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.56, ALogP 3.32, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5cccnc45)CC3)CC2)c2ncccc2c1
InChIKey: GORYJXZWFPJTLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.59, ALogP 4.58, HBA 6, HBD 0, PSA 44.73, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4ccc(F)c5cccnc45)CC3)CC2)c2ncccc2c1
InChIKey: XPHZCOLHJWNPNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.58, ALogP 4.72, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cc(F)cc5cccnc45)CC3)CC2)c2ncccc2c1
InChIKey: GYNZCUUXCASQNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 471.58, ALogP 4.72, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c1
InChIKey: MQFYCQGGTLNCQD-KQSCOELBSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.9, ALogP 4.94, HBA 5, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)cc1
InChIKey: MPHWXIFBAYAUSK-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.9, ALogP 4.94, HBA 5, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c(OC)c1
InChIKey: XXYUPOPISQEQJN-RZLLDZTLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.93, ALogP 4.95, HBA 6, HBD 1, PSA 71.36, QED 0.68
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1cccnc1
InChIKey: PRWKRTJEKYXPIA-NSUZWAMQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.87, ALogP 4.33, HBA 5, HBD 1, PSA 65.79, QED 0.81
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1Cc1ccccc1
InChIKey: USKLIVUVJVJBHF-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.9, ALogP 4.93, HBA 4, HBD 1, PSA 52.9, QED 0.76
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(SCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GIFSLNILJHCRTO-CUBALJKWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 406.9, ALogP 2.05, HBA 8, HBD 3, PSA 104.29, QED 0.44
Compound (SMILES): Cc1ccccc1CSc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NINYZSFALRQPRV-SRABZTEZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.48, ALogP 1.7, HBA 8, HBD 3, PSA 104.29, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: KRSIYGVWGKLPRH-CUBALJKWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 417.45, ALogP 1.3, HBA 10, HBD 3, PSA 147.43, QED 0.23
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(SCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OSHXGBUBMCNNRD-CUBALJKWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.45, ALogP 2.41, HBA 8, HBD 3, PSA 104.29, QED 0.41
Compound (SMILES): Cc1cccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: ZGCTUIYHWBHLRL-SRABZTEZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 386.48, ALogP 1.7, HBA 8, HBD 3, PSA 104.29, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CC(C)N(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1C
InChIKey: FDEPNMFPCSRMRB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 568.85, ALogP 7.75, HBA 5, HBD 1, PSA 82.44, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1=O
InChIKey: FMIXZMMKPCAFER-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 484.69, ALogP 5.3, HBA 5, HBD 1, PSA 82.44, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1=O
InChIKey: WCZOUCKQXRZLKI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 554.78, ALogP 6.5, HBA 5, HBD 1, PSA 99.51, QED 0.19
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCCC5)cc4)cc23)cc1
InChIKey: DHBOCWJFJJEPCN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 533.68, ALogP 6.52, HBA 5, HBD 3, PSA 90.87, QED 0.21
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCCC5)cc4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: YXVZSMQKDLURNT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 533.68, ALogP 6.47, HBA 5, HBD 2, PSA 82.08, QED 0.25
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)cc1
InChIKey: RBJQAHIBEYFAAG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 549.68, ALogP 5.75, HBA 6, HBD 3, PSA 100.1, QED 0.23
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: CMWCUAWBNRSCEK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 549.68, ALogP 5.71, HBA 6, HBD 2, PSA 91.31, QED 0.27
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)cc1
InChIKey: DWMNINPORGJSKR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 549.68, ALogP 5.75, HBA 6, HBD 3, PSA 100.1, QED 0.23
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: FKLCPPPITVKULK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 549.68, ALogP 5.71, HBA 6, HBD 2, PSA 91.31, QED 0.27
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCOCC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: YIHZVWLMRQCELC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.68, ALogP 4.82, HBA 7, HBD 4, PSA 129.2, QED 0.2
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(C(=O)NCCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: OPSVHJZYWJYWSU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 605.75, ALogP 5.12, HBA 7, HBD 4, PSA 123.21, QED 0.16
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: PCWVNRZWJPOOHP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 591.72, ALogP 4.73, HBA 7, HBD 4, PSA 123.21, QED 0.2
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: BTQCPHBDUJMLMF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.59, ALogP 5.82, HBA 5, HBD 3, PSA 90.87, QED 0.27
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2n[nH]c3c2CCC3)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: BOFHHPZKLSDUAX-XMMPIXPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 567.9, ALogP 7.62, HBA 4, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2cn[nH]c2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: XQRZVIKHJWAVPW-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 527.84, ALogP 7.13, HBA 4, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): Cc1n[nH]cc1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: WBWAIAQQPSJRLP-HSZRJFAPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cc1n[nH]c(C)c1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: ASISOGRWKOFTRC-HSZRJFAPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 555.89, ALogP 7.75, HBA 4, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OC)c(OC)c2)C1
InChIKey: DNWDRRNPHSEMMW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1
InChIKey: SJQXTZQXFXMIQD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.46, ALogP 2.74, HBA 5, HBD 2, PSA 53.06, QED 0.83
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCCCC3)ccc1C2=O
InChIKey: XWPJRSCGRMWLPR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 400.48, ALogP 3.8, HBA 6, HBD 1, PSA 81.34, QED 0.55
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: BCDASHXLAMCATI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 402.45, ALogP 2.65, HBA 7, HBD 1, PSA 90.57, QED 0.55
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: PQWQKWNXFNDECT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 420.44, ALogP 2.79, HBA 7, HBD 1, PSA 90.57, QED 0.53
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCCC3)ccc1C2=O
InChIKey: DWAWMNJZTVBRAL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 386.46, ALogP 3.41, HBA 6, HBD 1, PSA 81.34, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(C3CCCN(C)C3)nc3ccccc32)cc1
InChIKey: ZXUHVJGJAIGPRR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.45, ALogP 3.9, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2CCOc2ccccc2)C1
InChIKey: LDKQFEPUPKIHCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.45, ALogP 3.92, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): CCOCCn1c(C2CCCN(C)C2)nc2ccccc21
InChIKey: VWKIIEUSSJXADS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 287.41, ALogP 2.88, HBA 4, HBD 0, PSA 30.29, QED 0.79
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2Cc2ccccn2)C1
InChIKey: KYIVOBNKSGAKNZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 306.41, ALogP 3.29, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): Cc1csc(Cn2c(C3CCCN(C)C3)nc3ccccc32)n1
InChIKey: NBMXJNMUHLTYPM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.47, ALogP 3.66, HBA 5, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2CC2CCCO2)C1
InChIKey: UGXRUMNFAKOITP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.42, ALogP 3.02, HBA 4, HBD 0, PSA 30.29, QED 0.87
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCCC(C)(C)C)cc1
InChIKey: NERRITGZBNKUDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 290.45, ALogP 4.97, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCC[Si](C)(C)C)cc1
InChIKey: RPLWYFHASHPJRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 306.52
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)OCCC(C)(C)C)ccc2c1
InChIKey: LFMBWAUXQZDEPK-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 314.43, ALogP 4.93, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)OCC[Si](C)(C)C)ccc2c1
InChIKey: ZNDRMBGZDWQVIT-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 330.5
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCC2)CC1
InChIKey: GQJSTPCFKFQKRE-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 450.99, ALogP 2.71, HBA 5, HBD 1, PSA 77.92, QED 0.76
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIKey: GEHAEMCVKDPMKO-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 10 mins by chromogenic assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.99, ALogP 2.03, HBA 5, HBD 2, PSA 107.02, QED 0.68
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCOC2=O)CC1
InChIKey: QAJWUNCBHVDNKI-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.97, ALogP 2.46, HBA 6, HBD 1, PSA 104.22, QED 0.7
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCOCC2=O)CC1
InChIKey: ZNBLPBAPIPKQEP-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 480.97, ALogP 1.48, HBA 6, HBD 1, PSA 104.22, QED 0.69
Compound (SMILES): CCN(CC)CCNc1ccc2ncn3c4ccccc4c(=O)c1c23
InChIKey: MKCGFGOLLOOXDP-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.42, ALogP 3.19, HBA 5, HBD 1, PSA 49.64, QED 0.55
Compound (SMILES): Cc1ccc(/C=N/NC(N)=S)cc1
InChIKey: IUQXMWKEVKAVQT-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 193.28, ALogP 1.16, HBA 2, HBD 2, PSA 50.41, QED 0.42