lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: XGGSNKUHNSVXHM-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 538.48, ALogP 4.84, HBA 6, HBD 3, PSA 125.82, QED 0.29
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1cc(C(=O)O)c2cc(-c3cccs3)ccc2n1
InChIKey: XRMAEPRYVMTQOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 418.47, ALogP 4.34, HBA 5, HBD 3, PSA 99.52, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: UKCWILSNXVOZQS-QHCPKHFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 524.45, ALogP 4.75, HBA 5, HBD 4, PSA 136.82, QED 0.27
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: PUFQAOUEGKPRGD-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.47, ALogP 5.69, HBA 4, HBD 3, PSA 99.52, QED 0.32
Compound (SMILES): CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: DDIHZTFUIFPFOO-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 522.52, ALogP 6.47, HBA 4, HBD 3, PSA 99.52, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: IYRLCOILNQBJEJ-ZNOKPGKASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.98, ALogP 4.55, HBA 5, HBD 4, PSA 128.62, QED 0.25
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: BHBDKGIDYKROMY-BAJJQUEBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 544.01, ALogP 4.89, HBA 5, HBD 3, PSA 119.83, QED 0.27
Compound (SMILES): COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: DLJWCYCMLMVSML-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 524.5, ALogP 5.31, HBA 5, HBD 3, PSA 108.75, QED 0.29
Compound (SMILES): COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: USOUMMYIFYDJEI-ZZTDINLMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.98, ALogP 5.45, HBA 5, HBD 3, PSA 108.75, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccs3)ccc2n1
InChIKey: CZUZYJLPSLQMKQ-NRFANRHFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to human CDK2 by isothermal titration calorimetric analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 476.51, ALogP 3.88, HBA 7, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(Cl)c3)ccc2n1
InChIKey: LTZGVONWBPMCBP-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to human CDK2 by isothermal titration calorimetric analysis
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.93, ALogP 4.47, HBA 6, HBD 3, PSA 125.82, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccccc3Cl)ccc2n1
InChIKey: KRJBPRIWWMVZOX-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 504.93, ALogP 4.47, HBA 6, HBD 3, PSA 125.82, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc2n1
InChIKey: WARYZYXGEAOEDW-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.93, ALogP 4.47, HBA 6, HBD 3, PSA 125.82, QED 0.32
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cc(Cl)cc(Cl)c3)ccc2n1
InChIKey: YSZUSIJTIYHTRR-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 539.37, ALogP 5.13, HBA 6, HBD 3, PSA 125.82, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccccc3)ccc2n1
InChIKey: KRNJRDXXCPGUCY-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 470.48, ALogP 3.82, HBA 6, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(N3CCOCC3)ccc2n1
InChIKey: IYNYMBFCHOYHTL-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.49, ALogP 1.99, HBA 8, HBD 3, PSA 138.29, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: LQFYMROHWYBYDH-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to human CDK2 by isothermal titration calorimetric analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.48, ALogP 4.84, HBA 6, HBD 3, PSA 125.82, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(CCc3ccc(Cl)cc3)ccc2n1
InChIKey: ZASXNSSSOJQGOZ-SANMLTNESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to human CDK2 by isothermal titration calorimetric analysis
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 532.98, ALogP 4.59, HBA 6, HBD 3, PSA 125.82, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
InChIKey: CRHBWGFUPXDNDU-HPHQOREJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 530.96, ALogP 4.98, HBA 6, HBD 3, PSA 125.82, QED 0.22
Compound (SMILES): CCCCCCc1ccc2nc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)cc(C(=O)O)c2c1
InChIKey: GPOOLZDIKMXUPQ-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 478.55, ALogP 4.28, HBA 6, HBD 3, PSA 125.82, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(CO)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: WCXRTEQTXGUQMQ-VWLOTQADSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 524.5, ALogP 4.63, HBA 6, HBD 3, PSA 108.75, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(N)=O)c2cc(-c3cccs3)ccc2n1
InChIKey: DQIGVDHGDBGFJN-NRFANRHFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.53, ALogP 3.28, HBA 7, HBD 3, PSA 131.61, QED 0.35
Compound (SMILES): COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12
InChIKey: OUZUXYQXCXYGMX-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: OULLHRZBOHSCMV-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escherichia coli BL21(DE3) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide as substrate by fluorescence assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 538.54, ALogP 4.31, HBA 7, HBD 5, PSA 177.26, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: YVYNZHGMLLXWDD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 552.62, ALogP 5.19, HBA 7, HBD 5, PSA 177.26, QED 0.12
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3cccc4cccnc34)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: LMSWYXWIVUAQTI-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escherichia coli BL21(DE3) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide as substrate by fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.6, ALogP 4.58, HBA 8, HBD 5, PSA 190.15, QED 0.13
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)N[C@H]3CC[C@H](N)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: KGURYHSVQMMONJ-IYARVYRRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.56, ALogP 3.23, HBA 7, HBD 6, PSA 186.21, QED 0.21
Compound (SMILES): Br.Cc1cccc2c(=O)[nH]c(-c3ccc(CN)cc3)nc12
InChIKey: IAZHUZKFWJCFGC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 265.32, ALogP 2.36, HBA 3, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cc1ccc(C(NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1
InChIKey: OKFARBMRDHCVLP-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.99, ALogP 4.73, HBA 7, HBD 2, PSA 80.55, QED 0.4
Compound (SMILES): Cn1cc(C2=C(c3nn(CCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: BDYUCALGCSDPCI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of recombinant MEK1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.51, ALogP 1.82, HBA 8, HBD 1, PSA 94.28, QED 0.46
Compound (SMILES): CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: PCTRLDFLNMQXLS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of recombinant MEK1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 498.59, ALogP 3.26, HBA 8, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)ccc1O
InChIKey: KBVWUGVKEAPINO-LCYFTJDESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-Gln-Ala-Arg-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 324.34, ALogP 3.04, HBA 5, HBD 3, PSA 102.58, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2ccc(O)c(OC)c2)cc1
InChIKey: TZZLZNRHOVAVGN-LCYFTJDESA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human kallikrein5 using Boc-Val-Pro-Arg-AMC as substrate after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 2.96, HBA 5, HBD 2, PSA 91.58, QED 0.65
Compound (SMILES): CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)O)c(OC)c2)c1
InChIKey: YXHYQZHYZKZKRS-DHDCSXOGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-Gln-Ala-Arg-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 396.4, ALogP 3.1, HBA 6, HBD 2, PSA 117.88, QED 0.49
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)N1CCOCC1
InChIKey: AWGSQTPAQJZTOT-ATVHPVEESA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 418.45, ALogP 2.87, HBA 6, HBD 1, PSA 100.47, QED 0.62
Compound (SMILES): Nc1ccc2[nH]c(SCc3nc4ccccc4c(=O)n3-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: AYAUKEHRHLIRRY-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-inhibitor complex after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 467.48, ALogP 5.16, HBA 6, HBD 2, PSA 89.59, QED 0.28
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CNc3cc(F)ccc3C)C2=O)cc1OC
InChIKey: XOVSKZMGQOOLCH-GIJQJNRQSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human kallikrein5 using Boc-Val-Pro-Arg-AMC as substrate after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 402.45, ALogP 4.26, HBA 6, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc4c(c3)OCO4)c2)c1
InChIKey: KPWPDYBKZUEMKE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.5, ALogP 5.09, HBA 5, HBD 1, PSA 73.34, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)N(C)Cc3ccc4c(c3)OCO4)c2)c1
InChIKey: IKSLXFDASXZMQP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 451.53, ALogP 5.43, HBA 5, HBD 0, PSA 64.55, QED 0.4
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc4c(c3)CCN4C)c2)c1
InChIKey: XEEPPHMHVMVKLE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.57, ALogP 5.35, HBA 4, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)N(C)Cc3ccc4nccnc4c3)c2)c1
InChIKey: ULPQQGAHEZWSET-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 459.55, ALogP 5.64, HBA 5, HBD 0, PSA 71.87, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)cc1
InChIKey: MGOSVDSICIKUHG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.52, ALogP 5.37, HBA 4, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(N(C)C)cc3)c2)c1
InChIKey: RMNQJSGVCQSPSE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 436.56, ALogP 5.42, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)c1
InChIKey: DTNUVBAESWSCAN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 423.52, ALogP 5.37, HBA 4, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(F)c(C)c3)c2)c1
InChIKey: WEJMYAGDVLOVAM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.51, ALogP 5.8, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)c2)c1
InChIKey: IMQJZFRIBVACFJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 479.48, ALogP 6.52, HBA 3, HBD 1, PSA 54.88, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)cc1OC
InChIKey: YQNOMGKXEKEYIB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.54, ALogP 5.37, HBA 5, HBD 1, PSA 73.34, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(F)c3)cnc2-c2cccnc2)cc1OC
InChIKey: NQFLNDBVLNDBCI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.51, ALogP 5.21, HBA 5, HBD 1, PSA 73.34, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(F)cc(F)c3)cnc2-c2cccnc2)cc1OC
InChIKey: KEBWWKOJTZNCBZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 461.47, ALogP 5.04, HBA 5, HBD 1, PSA 73.34, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc2-c2cccnc2)cc1OC
InChIKey: SBMCXKIXTOWWLO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 561.48, ALogP 6.8, HBA 5, HBD 1, PSA 73.34, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: HCBUJXNAUZXQJZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 459.93, ALogP 5.41, HBA 5, HBD 1, PSA 73.34, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(F)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: PAVJJDHZLVSRMX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 477.92, ALogP 5.55, HBA 5, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of rat 5-HT1B receptor
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): Cc1ccc([C@@H](C)N(C/C=C/c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C(C)(C)C)cc1F
InChIKey: CUZDSMAQNGFFFO-QFSLHFMNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Native Receptor Binding Assay: Inhibition of the binding of 125I-CGRP to receptors and functional antagonism of CGRP receptors were determined using native receptor binding assay.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 512.63, ALogP 5.56, HBA 4, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CC1
InChIKey: IENHCDUZUNPICI-RXPOHSHGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Native Receptor Binding Assay: Inhibition of the binding of 125I-CGRP to receptors and functional antagonism of CGRP receptors were determined using native receptor binding assay.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 568.55, ALogP 5.69, HBA 4, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): CNC(=O)Nc1ccc(OC)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: PEKMYBIYUNFRSY-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 475.97, ALogP 3.31, HBA 6, HBD 3, PSA 92.29, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: SBOAUFSJWHZZRA-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 461.95, ALogP 3.01, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): O=C(Nc1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)NC1CC1
InChIKey: QJAYKDGGKXBVAZ-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.43, ALogP 4.19, HBA 6, HBD 4, PSA 103.29, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIKey: XSDAUYLGCBWDAK-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.01, ALogP 3.84, HBA 6, HBD 3, PSA 92.29, QED 0.51
Compound (SMILES): O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)NC1CC1
InChIKey: RCAUBOLZGZHZHU-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.98, ALogP 3.54, HBA 6, HBD 4, PSA 103.29, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1
InChIKey: FEODIUOQCJLGCM-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 485.56, ALogP 3.33, HBA 6, HBD 3, PSA 92.29, QED 0.53
Compound (SMILES): O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2)NC1CC1
InChIKey: PYPUGVATTLSFNC-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 471.53, ALogP 3.02, HBA 6, HBD 4, PSA 103.29, QED 0.46
Compound (SMILES): NC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: XCBCSNKDPXVPNA-KRWDZBQOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.92, ALogP 2.75, HBA 6, HBD 4, PSA 117.28, QED 0.51
Compound (SMILES): NC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: OOZRFFVYRKXFKQ-KRWDZBQOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.92, ALogP 3.04, HBA 5, HBD 3, PSA 97.05, QED 0.65
Compound (SMILES): NC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: AIBNCLLVENCCGP-KRWDZBQOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 449.91, ALogP 3.18, HBA 5, HBD 3, PSA 97.05, QED 0.63
Compound (SMILES): O=C1COc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1
InChIKey: LUXDNYIVTMMDTA-KRWDZBQOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.92, ALogP 2.88, HBA 6, HBD 2, PSA 80.26, QED 0.74
Compound (SMILES): O=C1CCc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1
InChIKey: SYOVYMUIPNLGAP-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 442.94, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.74
Compound (SMILES): O=c1ccc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2[nH]1
InChIKey: FUANJWPWEJESIA-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.93, ALogP 3.39, HBA 5, HBD 2, PSA 74.79, QED 0.64
Compound (SMILES): O=c1[nH]c(=O)c2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2[nH]1
InChIKey: QJGYBDAZSZAQSY-INIZCTEOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 457.91, ALogP 2.08, HBA 6, HBD 3, PSA 107.65, QED 0.54
Compound (SMILES): N[C@H](COc1cccc2c1NC(=O)CO2)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: DUIPHYMVNRMZCO-KRWDZBQOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.48, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.76
Compound (SMILES): N[C@H](COc1cccc2ccc(=O)[nH]c12)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: NPRRMRYPBGEKBY-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 423.49, ALogP 2.84, HBA 5, HBD 2, PSA 80.58, QED 0.66
Compound (SMILES): CNC(=O)Nc1ccc(OC)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: BQBIDAKKFBOFBK-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.52, ALogP 2.8, HBA 6, HBD 3, PSA 92.29, QED 0.59
Compound (SMILES): CNC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: MIRODSZXBGGDNK-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.49, ALogP 2.49, HBA 6, HBD 4, PSA 103.29, QED 0.51
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cn[nH]c4)ccn3)cc2)n1
InChIKey: YFPHGGTUESKWNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.4, ALogP 3.76, HBA 8, HBD 2, PSA 110.34, QED 0.47
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cc[nH]n4)ccn3)cc2)n1
InChIKey: IMELNYJZDCCKFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 384.4, ALogP 3.76, HBA 8, HBD 2, PSA 110.34, QED 0.47
Compound (SMILES): Fc1ccc(-c2conc2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cc1
InChIKey: RHSCMZYLDDYLKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.46, ALogP 5.12, HBA 6, HBD 1, PSA 63.42, QED 0.49
Compound (SMILES): CNc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
InChIKey: SUSNDQCWEIEVDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.5, ALogP 5.16, HBA 7, HBD 2, PSA 75.45, QED 0.42
Compound (SMILES): Oc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
InChIKey: GZPFDAFEABEMRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 432.46, ALogP 4.83, HBA 7, HBD 2, PSA 83.65, QED 0.47
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4C)ccn3)cc2)n1
InChIKey: UTGPUHPCLJSYPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.37, ALogP 3.68, HBA 7, HBD 1, PSA 81.66, QED 0.61
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cn[nH]c4C)ccn3)cc2)n1
InChIKey: SNAKELXBWICEIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.43, ALogP 4.07, HBA 8, HBD 2, PSA 110.34, QED 0.46
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4c(C)n[nH]c4C)ccn3)cc2)n1
InChIKey: RLTYMZOLUUHEKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 412.46, ALogP 4.38, HBA 8, HBD 2, PSA 110.34, QED 0.44
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cn(CCCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12
InChIKey: XTMTYXNBYYKMPE-MNBJERMJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by spectrophotometry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 644.13, ALogP 8.44, HBA 7, HBD 1, PSA 97.27, QED 0.13
Compound (SMILES): C[C@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: ZRDADUROYMLJRH-DMISBUROSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.5, ALogP -2.94, HBA 13, HBD 9, PSA 218.99, QED 0.16
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XNCMTBXGJAVONM-UCYYYPAZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 344.36, ALogP -0.76, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): C[C@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XNCMTBXGJAVONM-XIXKKTEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 344.36, ALogP -0.76, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SSQDSAFOXKKNBY-BGXOLSLGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 314.33, ALogP -0.13, HBA 7, HBD 5, PSA 119.61, QED 0.51
Compound (SMILES): C[C@H](CCc1ccc(O)cc1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SSQDSAFOXKKNBY-WMNSZERYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 314.33, ALogP -0.13, HBA 7, HBD 5, PSA 119.61, QED 0.51
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: ZRDADUROYMLJRH-AISUOSFOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 506.5, ALogP -2.94, HBA 13, HBD 9, PSA 218.99, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)NC3CCN(C(=O)CCN)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: RKMSOKDZVVQBKW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 544.62, ALogP 2.3, HBA 8, HBD 6, PSA 206.52, QED 0.16
Compound (SMILES): CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIKey: JYIWELIWYZVXHB-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in HEK293T cells assessed as [35S]GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 510.52, ALogP 5.85, HBA 6, HBD 3, PSA 114.9, QED 0.23
Compound (SMILES): CCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIKey: HUMSNEXMXSTWBK-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in HEK293T cells assessed as [35S]GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 511.5, ALogP 5.25, HBA 7, HBD 3, PSA 127.79, QED 0.25
Compound (SMILES): c1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1
InChIKey: JXEPUZVUZPLZMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 270.34, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1OC
InChIKey: PTKRZXHHLCHSFE-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 330.39, ALogP 4.91, HBA 3, HBD 1, PSA 47.14, QED 0.58
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(OC)c(OC)c4)cc23)cc1
InChIKey: PWZJUYIUSIUYGS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502 residues) extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by Bradford's reagent based analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 360.41, ALogP 4.92, HBA 4, HBD 1, PSA 56.37, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c(OC)c1
InChIKey: RYIPFFFNGKQOMG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.44, ALogP 4.93, HBA 5, HBD 1, PSA 65.6, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1OC
InChIKey: BAQPWVGCKOCBIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.93, HBA 5, HBD 1, PSA 65.6, QED 0.51
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: UUIPRATXTHJYHH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 1 mM ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): Oc1ccc(-c2c[nH]c3ncc(-c4ccc(O)cc4O)cc23)cc1
InChIKey: VNTOQBAQMDFXQE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 1 mM ATP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 318.33, ALogP 4.01, HBA 4, HBD 4, PSA 89.37, QED 0.45
Compound (SMILES): Oc1ccc(-c2c[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: HBCKPNCVCXUSEU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 1 mM ATP
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 318.33, ALogP 4.01, HBA 4, HBD 4, PSA 89.37, QED 0.42
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)c(O)c1
InChIKey: DCIOFUJXGPQSRS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 334.33, ALogP 3.72, HBA 5, HBD 5, PSA 109.6, QED 0.36
Compound (SMILES): Oc1ccc(O)c(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)c1
InChIKey: BIAXUZOPKUTHPY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 334.33, ALogP 3.72, HBA 5, HBD 5, PSA 109.6, QED 0.28
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)cc1O
InChIKey: CJTAMMDFIMBFDQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 1 mM ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 334.33, ALogP 3.72, HBA 5, HBD 5, PSA 109.6, QED 0.36
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H]3F)c2n1
InChIKey: JLYCDVDEIUIVQR-VQGFLVHSSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 496.52, ALogP 1.95, HBA 10, HBD 4, PSA 129.21, QED 0.29
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1C/C=C\C[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: GRXMDPIKHIFDPV-APLWEPAHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-somatostatin from human SSTR3 expressed in CHO-K1 cells
Measurement: Ki = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1598.83
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: XVGBJXUAVWXLJX-LSDHHAIUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 458.44, ALogP 1.86, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: LWXNVKYRDMMGBS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: DAGWCJGDWGPDPA-JKSUJKDBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: WFNAWUGSMGCUGF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39