lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)CC(c1ccccc1)C(C(=O)N(C(C)C)C(C)C)c1cccnc1
InChIKey: NVIKCWYPJJVZMW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 2669 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.52, ALogP 3.73, HBA 3, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): CCc1c2c(n(C)c1C)CCC/C2=N\OC(=O)Nc1ccc(C(C)=O)cc1
InChIKey: ZJXVWSSQCJBGJJ-PTGBLXJZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 367.45, ALogP 4.39, HBA 5, HBD 1, PSA 72.69, QED 0.49
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)NCc1ccccc1F)c1ccccc1)C(C)C
InChIKey: QETZKUXEQXKZMN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.62, ALogP 5.23, HBA 3, HBD 2, PSA 74.33, QED 0.41
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)c1cncs1)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: INQWAYKHLAYNIY-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.58, ALogP 5.09, HBA 5, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MVGAXXKEFDOLGL-AIBWNMTMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (mean IC50)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.64, ALogP 4.26, HBA 6, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): COC(=O)CC(c1cccc(C#N)c1)C(C(=O)N(C(C)C)C(C)C)c1cccnc1
InChIKey: AQYXCHXDURJJSL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 407.51, ALogP 4.03, HBA 5, HBD 0, PSA 83.29, QED 0.62
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CC(=O)NCC1CN(c2ccccc2)CCO1)c1ccccc1)C(C)C
InChIKey: UNKIWQQIPSHWKG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 3379 nM (pChEMBL 5.46999979019165)
Descriptors: MW 542.72, ALogP 5.01, HBA 5, HBD 1, PSA 74.77, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)NCC(c2ccccc2)C(C(=O)N(C(C)C)C(C)C)c2cccnc2)cc1
InChIKey: IYKCWTJKXKQIJN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.66, ALogP 5.4, HBA 3, HBD 2, PSA 74.33, QED 0.4
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3cccc(Cl)c3)c2c1
InChIKey: SOSXIBFYXLNQOM-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 498.02, ALogP 5.34, HBA 4, HBD 3, PSA 100.29, QED 0.29
Compound (SMILES): COC(=O)CC(c1ccccc1)C(C(=O)N(C(C)C)C(C)C)c1ccccc1
InChIKey: DSVMDASVIIFAHY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.52, ALogP 4.76, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): COC(=O)C[C@@H](c1ccccc1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1
InChIKey: KVSRYMGXCMOBPD-RBBKRZOGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.5, ALogP 4.16, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(F)cc1)CCC2
InChIKey: XUOCVBLKUMECEJ-CJLVFECKSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 329.38, ALogP 4.31, HBA 3, HBD 2, PSA 66.48, QED 0.65
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)CCc1ccccc1F)c1ccccc1)C(C)C
InChIKey: CFODJXSQXWCMFC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.64, ALogP 5.48, HBA 3, HBD 1, PSA 62.3, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3ccc(Cl)cc3)c2c1
InChIKey: RSTTVCLDERVLTG-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.02, ALogP 5.34, HBA 4, HBD 3, PSA 100.29, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)[C@H](CCCCCC(C)=O)NC(=O)Cc2c(C)[nH]c3ccc(OC)cc23)c1
InChIKey: MLIHNRMUTTYDTK-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.6, ALogP 4.7, HBA 5, HBD 3, PSA 109.52, QED 0.3
Compound (SMILES): COC(=O)CC(c1cccnc1)C(C(=O)N(C(C)C)C(C)C)c1cccc(Br)c1
InChIKey: FEDGSONKMDUYSF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 461.4, ALogP 4.92, HBA 4, HBD 0, PSA 59.5, QED 0.52
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCN(C)C1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: MZFRPAGQFCHYTI-QFCCLOIZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.71, ALogP 4.86, HBA 4, HBD 3, PSA 94.3, QED 0.28
Compound (SMILES): COc1ccc(CCn2nnn[n+]2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: GRSKLERZCJPQEE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 351.22, ALogP 2.51, HBA 5, HBD 0, PSA 56.71, QED 0.66
Compound (SMILES): COc1ccc(CCn2nnn[n+]2-c2cccc(C)c2C)cc1
InChIKey: ILYSRNJLDBRDDM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 310.38, ALogP 1.82, HBA 5, HBD 0, PSA 56.71, QED 0.67
Compound (SMILES): COC(=O)CC(c1cccnc1)C(C(=O)N(C(C)C)C(C)C)c1cccc(C#N)c1
InChIKey: RGZYOFBKBBGPLO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 407.51, ALogP 4.03, HBA 5, HBD 0, PSA 83.29, QED 0.62
Compound (SMILES): COC(=O)CC(c1ccc(C#N)cc1)C(C(=O)N(C(C)C)C(C)C)c1cccnc1
InChIKey: KOLKOMBMURXIPR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 407.51, ALogP 4.03, HBA 5, HBD 0, PSA 83.29, QED 0.62
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)C1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: ZLBAKXHFMPRKNL-AZKKKJBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 516.69, ALogP 4.47, HBA 4, HBD 3, PSA 94.3, QED 0.29
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccc(Cl)cc1)CCC2
InChIKey: HWXSQDJLOUYSIW-CJLVFECKSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.85, ALogP 4.4, HBA 2, HBD 3, PSA 69.28, QED 0.71
Compound (SMILES): COC(=O)CC(c1ccccc1C#N)C(C(=O)N(C(C)C)C(C)C)c1cccnc1
InChIKey: JCKHPWKWRZEALF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 1773 nM (pChEMBL 5.75)
Descriptors: MW 407.51, ALogP 4.03, HBA 5, HBD 0, PSA 83.29, QED 0.62
Compound (SMILES): COC(=O)CC(c1cccc(-c2c(C)noc2C)c1)C(C(=O)N(C(C)C)C(C)C)c1cccnc1
InChIKey: GUYZVPLNHXHNFV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 477.61, ALogP 5.43, HBA 6, HBD 0, PSA 85.53, QED 0.38
Compound (SMILES): Cc1cccc(CNC(=O)NCC(c2ccccc2)C(C(=O)N(C(C)C)C(C)C)c2cccnc2)c1
InChIKey: PNDBKFDPSKEFGQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.66, ALogP 5.4, HBA 3, HBD 2, PSA 74.33, QED 0.4
Compound (SMILES): COC(=O)C[C@H](c1ccccc1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1
InChIKey: KVSRYMGXCMOBPD-IFMALSPDSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 3698 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.5, ALogP 4.16, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): Cc1[nH]c2c(c1C)/C(=N/NC(=O)Nc1ccc(Cl)cc1)CCC2
InChIKey: CWWKNCKBBPUXKA-RCCKNPSSSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.82, ALogP 4.15, HBA 2, HBD 3, PSA 69.28, QED 0.71
Compound (SMILES): CC(CC(=O)NCC(c1ccccc1)C(C(=O)N(C(C)C)C(C)C)c1cccnc1)c1ccccc1
InChIKey: MYRMFKGJHYHGEX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 485.67, ALogP 5.9, HBA 3, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)NCC(c2ccccc2)C(C(=O)N(C(C)C)C(C)C)c2cccnc2)cc1
InChIKey: GATNGCGTIOHTPD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 502.66, ALogP 5.1, HBA 4, HBD 2, PSA 83.56, QED 0.38
Compound (SMILES): CC(C)N(C(=O)C(c1cccnc1)C(CNC(=O)N[C@H](C)c1ccccc1)c1ccccc1)C(C)C
InChIKey: LAZKKOQEAVOWIR-YHHYGRTJSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 486.66, ALogP 5.65, HBA 3, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(-c2ccccn2)s1
InChIKey: ASGPYAWVOHEENA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 220.25, ALogP 1.93, HBA 4, HBD 2, PSA 62.22, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(-c2cccnc2)s1
InChIKey: VJJJKVTXSSPWSW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 220.25, ALogP 1.93, HBA 4, HBD 2, PSA 62.22, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(OCCCCCCC(=O)NO)cc2)cc1
InChIKey: VEABSBGNSWJFGD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.5, ALogP 3.33, HBA 6, HBD 3, PSA 113.96, QED 0.27
Compound (SMILES): O=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)Nc1ccccc1
InChIKey: CJMGSWOXEGSUKF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 342.38, ALogP 2.37, HBA 6, HBD 3, PSA 96.25, QED 0.49
Compound (SMILES): CN1C(=O)C2C(N=C(N3CCC(N)C3)N2Cc2ccccc2)N(C)C1=O
InChIKey: PATUVNYIKBJGHW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPPIV
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.43, ALogP 0.11, HBA 6, HBD 1, PSA 85.48, QED 0.81
Compound (SMILES): O=C(CCCCCCOc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1)NO
InChIKey: FNVKXRIFNJSJDP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.51, ALogP 4.57, HBA 4, HBD 4, PSA 103.45, QED 0.19
Compound (SMILES): C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SWKGZJAAGSVROJ-MWLCHTKSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: AJPVAEHWFMNAAQ-AUUYWEPGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 420.44, ALogP 1.72, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1cnccn1)Cc1cc(F)c(F)cc1F
InChIKey: YRMGQTBCBVRSSH-FZKQIMNGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 421.42, ALogP 1.11, HBA 5, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCNCc3ccccc3)n2)s1
InChIKey: VUTWSBOVMFBEDQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 342.42, ALogP 2.52, HBA 6, HBD 3, PSA 79.18, QED 0.35
Compound (SMILES): O=C(CCCCCCOc1ccc2ccccc2c1)NO
InChIKey: KSNWLAUWIDTBGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 287.36, ALogP 3.67, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCNCc3ccc(-c4ccccn4)cc3)n2)s1
InChIKey: BKDKKBNBZIFBLJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.51, ALogP 3.58, HBA 7, HBD 3, PSA 92.07, QED 0.23
Compound (SMILES): C[C@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SWKGZJAAGSVROJ-GXSJLCMTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): COc1ccc(CON2C(=O)CSC2c2ccc(Cl)cc2)cc1
InChIKey: HVCRJNNBBJXFPY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 349.84, ALogP 4.05, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): COc1ccc(CON2C(=O)CSC2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SNHZGAUHGBBEGL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 384.28, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccc(CON2C(=O)CSC2c2ccc(C)c(C)c2)cc1
InChIKey: NROGBECHHOOJMM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 343.45, ALogP 4.02, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCNCc3cnc(-c4ccccc4)nc3)n2)s1
InChIKey: SVSMKMQDBVAHOS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.5, ALogP 2.98, HBA 8, HBD 3, PSA 104.96, QED 0.23
Compound (SMILES): COc1ccc(CCC(=O)N2CCSC2c2ccc(C)c(C)c2)cc1
InChIKey: OXUFOBBLRPQGQJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.5, ALogP 4.52, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(CCN2C(=O)CSC23CCc2cc(Cl)ccc23)cc1
InChIKey: DSPYKXQCHVMBSD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 373.9, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(-c2ccncc2)s1
InChIKey: MDIKAACRDOZAQR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 220.25, ALogP 1.93, HBA 4, HBD 2, PSA 62.22, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(-c2ncccn2)s1
InChIKey: NVGSUEHQPPNLDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 221.24, ALogP 1.32, HBA 5, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(-c2cccc(CNCCc3ccccc3)n2)s1
InChIKey: CHGCJNQZSHGQTM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 353.45, ALogP 3.26, HBA 5, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(NCCc3ccccc3)cn2)s1
InChIKey: GTFPHPUZCKYECX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.42, ALogP 3.58, HBA 5, HBD 3, PSA 74.25, QED 0.47
Compound (SMILES): O=C(CCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1)NO
InChIKey: VDRPQSGKHAWSGH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.46, ALogP 3.79, HBA 4, HBD 4, PSA 103.45, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNc3ccccc3)cn2)s1
InChIKey: AXCPFNXXVFCGJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.39, ALogP 3.54, HBA 5, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): O=C(CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1)NO
InChIKey: DLSOYHRCKMBLFT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.49, ALogP 4.18, HBA 4, HBD 4, PSA 103.45, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCNCCc3ccccc3)n2)s1
InChIKey: SXSHCTQOTWJBRZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.45, ALogP 2.56, HBA 6, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): CN1C(=O)C2C(N=C(N3CCCC(N)C3)N2Cc2ccccc2)N(C)C1=O
InChIKey: CVVMYGKJTMJWCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPPIV
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.46, ALogP 0.5, HBA 6, HBD 1, PSA 85.48, QED 0.82
Compound (SMILES): COc1ccc(CCN2C(=O)CSC2(C)c2ccc(C)cc2)cc1
InChIKey: YLRDEODUPITVFV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.48, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCc3ccccc3)cn2)s1
InChIKey: OPIYGGWYEOSIPY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 3A4
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 339.42, ALogP 3.22, HBA 5, HBD 3, PSA 74.25, QED 0.48
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)NO)s1
InChIKey: CBAUPWKIZUBNOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 291.25, ALogP 2.29, HBA 5, HBD 2, PSA 67.15, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(Cc3ccccc3)n2)s1
InChIKey: KCVWPFAOOGQKJL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.36, ALogP 2.78, HBA 5, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): COc1cccc(CON2C(=O)CSC2c2ccc(Cl)cc2)c1
InChIKey: PAAWKESIUZNRHE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.84, ALogP 4.05, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCN3CCc4ccccc4C3)n2)s1
InChIKey: XJEMPIZOMZJHDI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.46, ALogP 2.79, HBA 6, HBD 2, PSA 70.39, QED 0.54
Compound (SMILES): Cc1ccc(C2SCCN2C(=O)COc2ccccc2)cc1C
InChIKey: CVJWPKIGDLZJDR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 327.45, ALogP 3.96, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C(CCCCCCOc1ccc2[nH]ccc2c1)NO
InChIKey: YJOHRQFBXILUHS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 276.34, ALogP 3, HBA 3, HBD 3, PSA 74.35, QED 0.39
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP in human U87MG cells using Suc-Gly-Pro-AMC as substrate by fluorescence based assay
Measurement: IC50 = 85340 nM (pChEMBL 4.070000171661377)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ZBLIBRRMZUEFGT-IAQYHMDHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.38, ALogP 1.49, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): COc1ccc(CCN2C(=O)CSC2(C)c2ccc(C)c(C)c2)cc1
InChIKey: JZFNWTIJEGVREY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.5, ALogP 4.3, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C1CSC(c2ccc(Cl)cc2)N1OCc1ccccc1
InChIKey: HYDHJKJHWORBLX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 319.81, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1cccc(CON2C(=O)CSC2c2ccc(Cl)c(Cl)c2)c1
InChIKey: GIKOSDLOFXCIDU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 384.28, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CCNCc3ccccc3)cn2)s1
InChIKey: GYFXMJSZVKYKDQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.45, ALogP 3.26, HBA 5, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCNCc3ccc(-n4ccnc4)cc3)n2)s1
InChIKey: AZUDZSYTIWKGBN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.49, ALogP 2.71, HBA 8, HBD 3, PSA 97, QED 0.24
Compound (SMILES): O=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)Nc1cccc2cc[nH]c12
InChIKey: XJCXNPWJWGZOOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.42, ALogP 2.85, HBA 6, HBD 4, PSA 112.04, QED 0.31
Compound (SMILES): C[C@H]1C(=O)NCCCN1C(=O)C[C@@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SWKGZJAAGSVROJ-ONGXEEELSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CCNCCc3ccccc3)cn2)s1
InChIKey: AKTGJDQXBMDDRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.47, ALogP 3.3, HBA 5, HBD 3, PSA 74.25, QED 0.32
Compound (SMILES): CN(C)c1ccc(OCCCCCCC(=O)NO)cc1
InChIKey: UVUVYSYWSTVIBF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 280.37, ALogP 2.59, HBA 4, HBD 2, PSA 61.8, QED 0.41
Compound (SMILES): CN(Cc1ccncc1)c1ccc(OCCCCCCC(=O)NO)cc1
InChIKey: HZALGOAFPDJAFC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.45, ALogP 3.55, HBA 5, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): CN1C(=O)C=C(N2CCC[C@@H](N)C2)C(Cc2ccccc2C#N)C1=O
InChIKey: OVBSAAXSQVSRDA-AAFJCEBUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of h-DPPIV
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.41, ALogP 1.02, HBA 5, HBD 1, PSA 90.43, QED 0.83
Compound (SMILES): C=C(Cc1c[nH]c2ccccc12)Nc1ccc(OCCCCCCC(=O)NO)cc1
InChIKey: GJRCVGXQGFKECJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 407.51, ALogP 5.17, HBA 4, HBD 4, PSA 86.38, QED 0.19
Compound (SMILES): O=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)Nc1cccc2cccnc12
InChIKey: DOPXZFGVLJCZEQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.43, ALogP 2.92, HBA 7, HBD 3, PSA 109.14, QED 0.36
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: NAFBUDKJGZAEGU-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.32, ALogP 0.71, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): O=C(CCCCCCOc1ccc(NCc2ccc3[nH]ccc3c2)cc1)NO
InChIKey: YZKQDKYDQWBMDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 381.48, ALogP 4.61, HBA 4, HBD 4, PSA 86.38, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCc3ccccc3)n2)s1
InChIKey: NDUBRKUSUATMPM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.38, ALogP 2.97, HBA 5, HBD 2, PSA 67.15, QED 0.56
Compound (SMILES): O=C(CCCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1)NO
InChIKey: PQITWVIGKLIMNI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 423.51, ALogP 4.57, HBA 4, HBD 4, PSA 103.45, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCNCc3ccc4c(c3)OCO4)n2)s1
InChIKey: CCCCPSHFLXQUBH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.43, ALogP 2.25, HBA 8, HBD 3, PSA 97.64, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(-c2ccc(C(=O)NO)s2)nc1
InChIKey: KTIHUIKAEHDQGI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 353.45, ALogP 3.56, HBA 5, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCCc3ccccc3)n2)s1
InChIKey: MLOGMRTUBVYPGZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 327.41, ALogP 3.36, HBA 5, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): COc1cccc(CON2C(=O)CSC2c2ccc(C)c(C)c2)c1
InChIKey: TWHRIRGWGPNMHN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 343.45, ALogP 4.02, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): COc1ccc(CNCCn2ccc(-c3ccc(C(=O)NO)s3)n2)cc1
InChIKey: BBLKKBHWHCNSHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.45, ALogP 2.53, HBA 7, HBD 3, PSA 88.41, QED 0.32
Compound (SMILES): COc1ccc(CNCCn2ccc(-c3ccc(C(=O)NO)s3)n2)cc1OC
InChIKey: SJMGSQGSZWJFLD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 402.48, ALogP 2.54, HBA 8, HBD 3, PSA 97.64, QED 0.29
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: ABTMQWQGGARRSK-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): C[C@@H]1C(=O)NCCCN1C(=O)C[C@@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SWKGZJAAGSVROJ-KOLCDFICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): COc1ccc(CCN2C(=O)CSC23CCc2c(C)cccc23)cc1
InChIKey: ZXTCAMVMJWPYAJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 353.49, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): COc1ccccc1CON1C(=O)CSC1c1ccc(Cl)c(Cl)c1
InChIKey: GRDSVEHEPRVHLQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 384.28, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCc3ccc(Cl)cc3)cn2)s1
InChIKey: SWOHAYNMCMRJSO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.87, ALogP 3.87, HBA 5, HBD 3, PSA 74.25, QED 0.45
Compound (SMILES): CN1C(=O)C2C(N=C(NCCN)N2Cc2ccccc2)N(C)C1=O
InChIKey: JYUQKLNLSBQYPN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPPIV
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.39, ALogP -0.37, HBA 6, HBD 2, PSA 94.27, QED 0.79
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: PLKMQHKMKGBMFQ-BXKDBHETSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 403.36, ALogP 2.44, HBA 5, HBD 1, PSA 77.04, QED 0.8
Compound (SMILES): O=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)Nc1cc(F)cc(F)c1
InChIKey: QTOUOQSHOVLJOZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.36, ALogP 2.65, HBA 6, HBD 3, PSA 96.25, QED 0.47
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccc(Cl)cc1)CCC2
InChIKey: UIIAXKLBALVNHM-HAVVHWLPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.87, ALogP 4.74, HBA 2, HBD 2, PSA 60.49, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCc3ccccc3Cl)cn2)s1
InChIKey: JLPUCDUSZUWOJD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.87, ALogP 3.87, HBA 5, HBD 3, PSA 74.25, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCc3ccc4c(c3)OCO4)cn2)s1
InChIKey: RIVJFHCSPZQGIO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.43, ALogP 2.95, HBA 7, HBD 3, PSA 92.71, QED 0.45
Compound (SMILES): CN1C(=O)C2C(N=C(N3CCCNCC3)N2Cc2ccccc2)N(C)C1=O
InChIKey: BLGUSSSWRVVDJB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPPIV
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.46, ALogP 0.37, HBA 6, HBD 1, PSA 71.49, QED 0.81
Compound (SMILES): O=C(CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)c(F)c1)NO
InChIKey: PQYBERAGEQHOJL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 427.48, ALogP 4.32, HBA 4, HBD 4, PSA 103.45, QED 0.21
Compound (SMILES): COc1ccccc1NC(=O)Cn1ccc(-c2ccc(C(=O)NO)s2)n1
InChIKey: KIWHKCQNNDGYSX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.41, ALogP 2.38, HBA 7, HBD 3, PSA 105.48, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(-c2cccs2)s1
InChIKey: PSYPMKKEKUDELT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.29, ALogP 2.6, HBA 4, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/OC(=O)NCCc1ccccn1)CCC2
InChIKey: QPUSOLFLPJACNS-HAVVHWLPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 340.43, ALogP 3.29, HBA 4, HBD 2, PSA 79.37, QED 0.65
Compound (SMILES): CN(Cc1ccc(Cl)cc1)c1ccc(OCCCCCCC(=O)NO)cc1
InChIKey: NBAUNTDHMIQCJH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.91, ALogP 4.81, HBA 4, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ncc(CO)c(CNc2ccc(OCCCCCCC(=O)NO)cc2F)c1O
InChIKey: XXNTYNBQALRDDA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.47, ALogP 3.17, HBA 7, HBD 5, PSA 123.94, QED 0.2
Compound (SMILES): O=C(CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1F)NO
InChIKey: SCYRNQUNRQOOHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 427.48, ALogP 4.32, HBA 4, HBD 4, PSA 103.45, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCNCc3ccc4[nH]ccc4c3)n2)s1
InChIKey: CSXAADUWOFLQGA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.46, ALogP 3, HBA 6, HBD 4, PSA 94.97, QED 0.22
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: RMDAPSXWBVPVOG-QMTHXVAHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 411.35, ALogP 2.03, HBA 3, HBD 2, PSA 75.43, QED 0.58
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: JRLRAMRHJZSZIE-OXQOHEQNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 419.45, ALogP 2.32, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCOc3ccccc3)n2)s1
InChIKey: TUIFQPTVXGMWTI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 329.38, ALogP 2.81, HBA 6, HBD 2, PSA 76.38, QED 0.54
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCOCc3ccccc3)n2)s1
InChIKey: VDBYBHGAZJKMEL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.41, ALogP 2.95, HBA 6, HBD 2, PSA 76.38, QED 0.39
Compound (SMILES): COc1ccccc1CON1C(=O)CSC1c1ccc(C)c(C)c1
InChIKey: VACLSIDPOVVRAM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 343.45, ALogP 4.02, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCNCc3ccc4occc4c3)n2)s1
InChIKey: RXMYACQZBLYQID-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.45, ALogP 3.27, HBA 7, HBD 3, PSA 92.32, QED 0.26
Compound (SMILES): C[C@@H]1C(=O)NCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: JQBDRMJOGLRKIM-LDYMZIIASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.3, ALogP 0.53, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): C[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: HMPBOXLFPDXJJJ-BXKDBHETSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 311.33, ALogP 0.57, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: VYPJHZNQKIOKBM-ZWNOBZJWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human DPP-4 activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.36, ALogP 0.96, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): Cc1ccc(C2SCC(=O)N2OCc2ccccc2)cc1C
InChIKey: PIPUUCFLIGCYOZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 313.42, ALogP 4.01, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccc(CON2C(=O)CSC2c2ccccc2)cc1
InChIKey: IUBPXBYZGYCTMU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 315.39, ALogP 3.4, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCCCc3ccccc3)cn2)s1
InChIKey: RWXBOLFNKKHNNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.47, ALogP 3.65, HBA 5, HBD 3, PSA 74.25, QED 0.32