lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: VVAOSIRKIPIEJD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 513.39, ALogP 5.59, HBA 5, HBD 1, PSA 96.53, QED 0.43
Compound (SMILES): O=C(O)CC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: WOHMVIBHCWICGW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 485.34, ALogP 4.81, HBA 5, HBD 1, PSA 96.53, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21)C(=O)O
InChIKey: UYSZRALYBIFTBO-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 514.38, ALogP 4.13, HBA 6, HBD 2, PSA 122.55, QED 0.49
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(C5CCCC5)c(Cl)c4)n3)ccc21
InChIKey: FBQYFXWCUPKACB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 465.94, ALogP 5.47, HBA 5, HBD 1, PSA 96.53, QED 0.52
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(-c5cccs5)c(C(F)(F)F)c4)n3)ccc21
InChIKey: ZYUGGXWRMOUNLQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 513.5, ALogP 5.9, HBA 6, HBD 1, PSA 96.53, QED 0.34
Compound (SMILES): N#Cc1cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)ccc1OC1CCCC1
InChIKey: LKKGBNAPIPCJGC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 472.5, ALogP 4.35, HBA 7, HBD 1, PSA 129.55, QED 0.54
Compound (SMILES): CC[C@H](C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Cl
InChIKey: ANNLTWJJMIEGMR-AWEZNQCLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 469.93, ALogP 4.99, HBA 6, HBD 1, PSA 105.76, QED 0.5
Compound (SMILES): COc1cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)ccc1OC(F)F
InChIKey: DJGHLXOQQKKYFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 459.41, ALogP 3.77, HBA 7, HBD 1, PSA 114.99, QED 0.54
Compound (SMILES): CC(C)Oc1cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)ccc1C#N
InChIKey: KKTMCFIJPBKYLY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 446.46, ALogP 3.82, HBA 7, HBD 1, PSA 129.55, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1OC(F)(F)F
InChIKey: VOIHOMUMPPVYHI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.4, ALogP 4.06, HBA 7, HBD 1, PSA 114.99, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Br
InChIKey: FTIMKOXSWLZXHU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.35, ALogP 4.71, HBA 6, HBD 1, PSA 105.76, QED 0.5
Compound (SMILES): CCc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C(F)(F)F
InChIKey: KKFNCSCZYDWYCE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 459.42, ALogP 4.74, HBA 5, HBD 1, PSA 96.53, QED 0.57
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(Cl)c(OC(F)(F)F)c4)n3)ccc21
InChIKey: FTAQOGGKROFSNT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 481.81, ALogP 4.71, HBA 6, HBD 1, PSA 105.76, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C#N
InChIKey: MTQJKGRFJJNMOZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 418.41, ALogP 3.04, HBA 7, HBD 1, PSA 129.55, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C(F)(F)F
InChIKey: MVAOKSBOSCYLKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.4, ALogP 4.18, HBA 6, HBD 1, PSA 105.76, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1C
InChIKey: IPDNXUZEJYFHQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.43, ALogP 3.47, HBA 6, HBD 1, PSA 105.76, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Cl
InChIKey: GCWOVNUWMJMXTO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.84, ALogP 3.82, HBA 6, HBD 1, PSA 105.76, QED 0.64
Compound (SMILES): CCc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1S(C)(=O)=O
InChIKey: YFVCFIYWQTVLIC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 469.52, ALogP 3.12, HBA 7, HBD 1, PSA 130.67, QED 0.56
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(OC(F)(F)F)cc4)n3)ccc21
InChIKey: BQGXQGIRXJYUNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 447.37, ALogP 4.06, HBA 6, HBD 1, PSA 105.76, QED 0.61
Compound (SMILES): COc1cc(C#N)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1
InChIKey: WCUDYJGXKCOLCU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 418.41, ALogP 3.04, HBA 7, HBD 1, PSA 129.55, QED 0.65
Compound (SMILES): COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N2C(=O)C(NC(C)=O)C1
InChIKey: VPBMZONAJGBYSG-MRNPYCGKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 721.66, ALogP 4.27, HBA 6, HBD 4, PSA 149.7, QED 0.18
Compound (SMILES): COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)N2C(=O)C(NC(C)=O)C1
InChIKey: USCBMUJHCSEWHX-JLBRLKOWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor expressed in CHO cells assessed as inhibition of SP-induced intracellular Ca2+ increase by Fura-2 assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 599.69, ALogP 2.57, HBA 6, HBD 3, PSA 140.91, QED 0.31
Compound (SMILES): COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)N2C(=O)C(NC(=O)OCc2ccccc2)C1
InChIKey: JHFYQTLWYXLJOH-IESGLXGPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 691.79, ALogP 4.36, HBA 7, HBD 3, PSA 150.14, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YSACADGFTDXORF-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 734.69, ALogP 6.43, HBA 6, HBD 4, PSA 138.62, QED 0.09
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: IOQOIXCSRBBCDP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.41, ALogP 1.99, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)NO
InChIKey: NAMZXOAZPHMVHE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 280.31, ALogP 0.62, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NO
InChIKey: ABWKZZSKNBCWLN-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 322.39, ALogP 1.65, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: JOOOUNMUHMUOJH-OAHLLOKOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 336.41, ALogP 1.99, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): CC(C)CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: NNUQGANTDABHBL-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.49, ALogP 3.02, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MRJCPNBIHXIUFQ-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.52, ALogP 3.41, HBA 4, HBD 2, PSA 86.71, QED 0.53
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: BHCRZOUPEFVWHZ-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.51, ALogP 3.56, HBA 4, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZHMDSAFJPANUBJ-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.54, ALogP 3.6, HBA 4, HBD 2, PSA 86.71, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCCc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: BRECBJOQRORDAF-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.57, ALogP 3.99, HBA 4, HBD 2, PSA 86.71, QED 0.39
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccncc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ICSWIBNMQZLUKX-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.5, ALogP 2.96, HBA 5, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: YTELTZFLAYFFDQ-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.5, ALogP 2.96, HBA 5, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccn1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZHHIFOMQPDSUIP-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 413.5, ALogP 2.96, HBA 5, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCN(C)C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: IVBBTZQIKSRCPC-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.51, ALogP 1.92, HBA 5, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCN1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: WHSJFJHSWYAKDM-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.55, ALogP 1.69, HBA 6, HBD 2, PSA 99.18, QED 0.48
Compound (SMILES): CC(C)CCN([C@H](CC(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: OXLIYFANWBIKMH-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 406.55, ALogP 3.8, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): CC(C)CCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: FUOOTOLTPDFGCS-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 380.47, ALogP 1.74, HBA 5, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PSLXIIKDHBIITK-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.56, ALogP 3.18, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CC(C)CCN([C@H](CCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QGGLZVYZDFRHHX-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.59, ALogP 4.38, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CC(C)CCN([C@H](Cc1ccc(O)cc1)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: IMCGJWBSANDEHB-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 456.56, ALogP 3.7, HBA 5, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): CC(C)CCN([C@H](COC(C)(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PHVICSOQJHYLEW-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 436.57, ALogP 3.57, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)(C)C)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: TXFWBKCCZLIBMU-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.55, ALogP 3.8, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)O)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: BCNQQPWDHJUQFQ-XPKAQORNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 394.49, ALogP 2.13, HBA 5, HBD 3, PSA 106.94, QED 0.47
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2cc(O)ccc2c1
InChIKey: DHCMKRCHROJJHB-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 408.52, ALogP 3.11, HBA 5, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccc(O)cc2c1
InChIKey: MDDFFAOYZXGICC-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.52, ALogP 3.11, HBA 5, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1
InChIKey: URNPXFKEVDQWTO-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 422.55, ALogP 3.42, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)cc2c1
InChIKey: UUTDMYYQOAVOHN-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.55, ALogP 3.42, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1
InChIKey: NYACXZAKXKSUHM-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 436.57, ALogP 3.81, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCOc1ccc2ccc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)cc2c1
InChIKey: GXINZIOTECAGST-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 436.57, ALogP 3.81, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: ICMOGANJAUQPKT-LMKMVOKYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 499.49, ALogP 6.09, HBA 4, HBD 1, PSA 76.07, QED 0.43
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cccc(CC(=O)O)c1
InChIKey: QGCZFDYOQCQJTF-FYSMJZIKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 469.46, ALogP 6.08, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cccc(C(=O)O)c1
InChIKey: OXQWFSYABAYKPK-NYHFZMIOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 455.43, ALogP 6.15, HBA 3, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cccc(CCC(=O)O)c1
InChIKey: KTLGAKQESAAGSZ-GKVSMKOHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 483.49, ALogP 6.47, HBA 3, HBD 1, PSA 66.84, QED 0.42
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1ccccc1CC(=O)O
InChIKey: NHBHGRWJTIOUPT-FYSMJZIKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 469.46, ALogP 6.08, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1ccccc1CCC(=O)O
InChIKey: FPPCLUFGMXAIIT-GKVSMKOHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 483.49, ALogP 6.47, HBA 3, HBD 1, PSA 66.84, QED 0.42
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)N1Cc1cc(F)ccc1-c1ccc(CC(=O)O)cc1
InChIKey: FANBLPNVRQXKAU-FYSMJZIKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.45, ALogP 5.2, HBA 3, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(F)cc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: RPOOWZBXKQODQG-LMKMVOKYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 449.48, ALogP 5.21, HBA 4, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccccc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: LSVALZAHMDHFLK-GKVSMKOHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 431.49, ALogP 5.07, HBA 4, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(CC(=O)O)ccc2OC)c(CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)c1
InChIKey: LHQYLFLNBQGSCQ-QLXKLKPCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 461.51, ALogP 5.08, HBA 5, HBD 1, PSA 85.3, QED 0.5
Compound (SMILES): COC(=O)N(CCc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIKey: IBQCEFHVBCTAEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 501.5, ALogP 5.82, HBA 4, HBD 1, PSA 76.07, QED 0.4
Compound (SMILES): COC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIKey: WGXIPXHUOIQNGL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.47, ALogP 5.78, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNC(=O)OCc1ccccc1
InChIKey: FFUHUSUCAHPSSH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 473.45, ALogP 5.43, HBA 4, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C)C(=O)OCc1ccccc1
InChIKey: AQKVICADZXSAOO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.47, ALogP 5.78, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: CUWBXEPNHLJYKS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.5, ALogP 6.17, HBA 4, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OCc1ccccc1)C1CC1
InChIKey: SLFGXMKUSRPNKI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.51, ALogP 6.31, HBA 4, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OCc1ccccc1)C1CCC1
InChIKey: JBIYMJVQXSFADE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.54, ALogP 6.7, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OCc1ccccc1)C1CCCC1
InChIKey: KBLKZJHMCGXNOC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 541.57, ALogP 7.09, HBA 4, HBD 1, PSA 76.07, QED 0.31
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OC
InChIKey: OZCSUWJJBCTGGK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.4, ALogP 4.6, HBA 4, HBD 1, PSA 76.07, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNCCc1ccccc1
InChIKey: FVEMOSIMWXZTOH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.47, ALogP 5.34, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1Cl
InChIKey: VHGHPLQTOQCXDC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1cccc(Cl)c1
InChIKey: BHYBTRWSAUXYRB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(Cl)cc1
InChIKey: QTGFRLQHUVFSMB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: TYUSYDPHZJTEEU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 570.39, ALogP 7.47, HBA 4, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(F)cc1
InChIKey: WEBVJLRYLNGCSN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.49, ALogP 6.31, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1cc(F)cc(F)c1
InChIKey: VMLHCXLWBFDKDO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.48, ALogP 6.45, HBA 4, HBD 1, PSA 76.07, QED 0.32
Compound (SMILES): COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCOCC1
InChIKey: GWDSKGBTVQNXRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 0.847 nM (pChEMBL 9.069999694824219)
Descriptors: MW 470.53, ALogP 3.22, HBA 8, HBD 2, PSA 93.02, QED 0.43
Compound (SMILES): COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCCCC1
InChIKey: ZZTQCYMMWZGIOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 0.847 nM (pChEMBL 9.069999694824219)
Descriptors: MW 468.56, ALogP 4.37, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1cc2c(cc1OC)nc(Nc1ccccc1C)c1cncn12
InChIKey: MJRCQYZPKKMPKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 472.55, ALogP 3.77, HBA 8, HBD 2, PSA 93.02, QED 0.4
Compound (SMILES): COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QQJDWLLWXHFVJA-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 0.884 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.51, ALogP 4, HBA 7, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1N(CC1CC1)C(=O)/C=C/CN(C)C
InChIKey: VNIICVCBGDTYHE-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.6, ALogP 4.8, HBA 7, HBD 1, PSA 75, QED 0.34
Compound (SMILES): CCN(C(=O)/C=C/CN(C)C)c1cc2c(cc1OC)nc(Nc1ccccc1C)c1cncn12
InChIKey: OJZKUAGKHXFNTK-FMIVXFBMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.57, ALogP 4.41, HBA 7, HBD 1, PSA 75, QED 0.39
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: IHOAMLDSNGLEGW-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.51, ALogP 4.02, HBA 6, HBD 1, PSA 65.77, QED 0.48
Compound (SMILES): CN(C)C/C=C/C(=O)N(C)c1ccc2nc(Cl)c3cncn3c2c1
InChIKey: AECWUIGFVNZNGR-SNAWJCMRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 343.82, ALogP 2.62, HBA 5, HBD 0, PSA 53.74, QED 0.68
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: PGCKDCUFJMOFOO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1138.51
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: GWFJXAOTVGORMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 498.63, ALogP 4.05, HBA 5, HBD 0, PSA 56.33, QED 0.44
Compound (SMILES): CN1C(=O)N(CC(O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: TVBQOTAVNLLBSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 484.6, ALogP 3.01, HBA 5, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): Nc1c2c(nc3oc(-c4ccccc4)cc13)CCCC2
InChIKey: KEPWYKBQWJYLMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.96, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): Nc1c2c(nc3oc(-c4ccccc4)cc13)CCCCC2
InChIKey: OQGBUSPYXSZWQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.35, ALogP 4.35, HBA 3, HBD 1, PSA 52.05, QED 0.67
Compound (SMILES): Nc1c2c(nc3c1cc(-c1ccccc1)n3-c1ccccc1)CCCC2
InChIKey: VRGOOLXPHWCIIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.44, ALogP 5.15, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): Nc1c2c(nc3c1cc(-c1ccccc1)n3-c1ccccc1)CCCCC2
InChIKey: SAQGSFDAUDUZBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method in presence of bovine serum albumin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.47, ALogP 5.54, HBA 3, HBD 1, PSA 43.84, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc3c(N)c4c(nc3o2)CCCC4)cc1
InChIKey: WBYXOCICGJQRPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 4.26, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): CCCOc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1
InChIKey: PEDLXNUHJRCVGF-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.6, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2cc(OCC(C)C)ccc2c1
InChIKey: VIWOHIOPIHELRI-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.63, ALogP 4.44, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(C)CCOc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1
InChIKey: JWGZOXAEXNYYHO-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 478.66, ALogP 4.83, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: ZHMXASGBGYZMST-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 498.65, ALogP 4.99, HBA 5, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): CCc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1
InChIKey: UXOSVQFKXFZCKF-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 420.58, ALogP 3.97, HBA 4, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2n1
InChIKey: QGCFRSYWGLGDTC-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.51, ALogP 2.8, HBA 5, HBD 2, PSA 99.6, QED 0.53
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1cnc2ccccc2c1
InChIKey: MFBQXIJAOSFCJR-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 393.51, ALogP 2.8, HBA 5, HBD 2, PSA 99.6, QED 0.53
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ncccc2c1
InChIKey: XUBGKCSUKRWGIB-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.51, ALogP 2.8, HBA 5, HBD 2, PSA 99.6, QED 0.53
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2sccc2c1
InChIKey: LSURBVCXYPJWOW-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 398.55, ALogP 3.47, HBA 5, HBD 2, PSA 86.71, QED 0.53
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2c(c1)CCO2
InChIKey: OOUAVDQEGOBVOR-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 384.5, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: ZTWMNQMJFNKJFV-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 400.5, ALogP 2.02, HBA 6, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)cc1OC
InChIKey: RNYCOGRIXBDHFK-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3892 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.51, ALogP 2.27, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: SIKNLOGXXNNBCE-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 601.63, ALogP 6.29, HBA 7, HBD 2, PSA 94.87, QED 0.2
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: REUHDVMAKJBPJL-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: XWNLNQBHNYURJW-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1c(F)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: QXXIXKDUAXYZDQ-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YTSHBWDZKXHZDM-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 448.96, ALogP 4.67, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: FHUBAPOLNRLKCH-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 448.96, ALogP 4.67, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): Cc1cc(Cl)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: TUXWNBBOYVMMRJ-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.96, ALogP 4.67, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YTAWBYPMECVVIE-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.96, ALogP 4.67, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): Cc1cccc(O)c1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: HRZLWHGHUZJYPX-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 2, PSA 86, QED 0.36
Compound (SMILES): Cc1ccc(O)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: KYUSQYYNVXPYRV-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 2, PSA 86, QED 0.45