lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C1CCN(Cc2ccccc2[N+](=O)[O-])CC1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: FJJLIZUUXABNCU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.46, ALogP 5.1, HBA 4, HBD 0, PSA 63.45, QED 0.4
Compound (SMILES): Cl.O=C1CCN(Cc2ccccc2-c2ccccc2)CC1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UVUAMEBONLRDPW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.56, ALogP 6.85, HBA 2, HBD 0, PSA 20.31, QED 0.31
Compound (SMILES): COc1cccc(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1OC.Cl
InChIKey: RSNMCOQCABSILU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 451.51, ALogP 5.21, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): COc1ccc(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c(OC)c1.Cl
InChIKey: WAVPPTRSPMGOCZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 451.51, ALogP 5.21, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): COc1ccc(OC)c(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1.Cl
InChIKey: KWIRXQINIUVROA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 451.51, ALogP 5.21, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): COc1cccc(OC)c1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIKey: IKZNGGYCNDPMBX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 451.51, ALogP 5.21, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): COc1ccc(F)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIKey: SJWHUSWHLIZVPV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.48, ALogP 5.34, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): COc1ccc(Br)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIKey: FSTSRNNOGLSTCV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 500.38, ALogP 5.96, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIKey: UCQXSJFXXFQJII-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 505.48, ALogP 6.1, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl
InChIKey: ZAPUNXSSTPLPNC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 469.5, ALogP 5.82, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): COc1ccc(C(C)C)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl
InChIKey: IBHHPPCYHKUESB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 427.59, ALogP 6.04, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1
InChIKey: PRDDKGHYSSEILD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 430.5, ALogP 4.83, HBA 5, HBD 0, PSA 72.68, QED 0.4
Compound (SMILES): COc1ccc(NS(C)(=O)=O)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1
InChIKey: OUZIRKFLOMRWDA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 478.61, ALogP 4.29, HBA 5, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): COc1ccc(NC(C)=O)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1
InChIKey: KSPUFTHRXQCPKQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.56, ALogP 4.88, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): COc1ccc(Br)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIKey: HLBVBGPVIQZGOD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 500.38, ALogP 5.96, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cnccc1-[n+]1ccccc1.[Cl-]
InChIKey: XCKRZQCCSZLBRX-UHFFFAOYSA-M
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human cloned full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 236.28, ALogP 0.01, HBA 3, HBD 1, PSA 76.93, QED 0.75
Compound (SMILES): Cc1cccc[n+]1-c1ccncc1S(N)(=O)=O.[Cl-]
InChIKey: RKPWMFYLHXTOOQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human cloned full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 250.3, ALogP 0.31, HBA 3, HBD 1, PSA 76.93, QED 0.78
Compound (SMILES): Cc1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-]
InChIKey: LLNVCJYNVGOBTC-UHFFFAOYSA-M
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human cloned full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 250.3, ALogP 0.31, HBA 3, HBD 1, PSA 76.93, QED 0.78
Compound (SMILES): CN(C)c1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-]
InChIKey: RVDWRSQYBNWHHF-UHFFFAOYSA-M
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human cloned full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 279.35, ALogP 0.07, HBA 4, HBD 1, PSA 80.17, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cnccc1-n1ccc(=O)cc1
InChIKey: LSGFTSBIQPBMDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human cloned full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 251.27, ALogP -0.12, HBA 5, HBD 1, PSA 95.05, QED 0.8
Compound (SMILES): COC1=CC=CC2N1c1ccncc1S(=O)(=O)N2c1ccncc1S(N)(=O)=O
InChIKey: HLHQOBKYMAPHIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 421.46, ALogP 0.52, HBA 8, HBD 1, PSA 135.79, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cnccc1-n1ccccc1=O
InChIKey: KBGGGWZTYAKVMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 251.27, ALogP -0.12, HBA 5, HBD 1, PSA 95.05, QED 0.8
Compound (SMILES): COC1=C(S(N)(=O)=O)C2NS(=O)(=O)c3cnccc3N2C=C1
InChIKey: ZTDXINULRDONTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 344.37, ALogP -0.82, HBA 7, HBD 2, PSA 131.69, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O
InChIKey: RMVQUKCNSIGGPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 330.35, ALogP -0.44, HBA 7, HBD 2, PSA 155.33, QED 0.77
Compound (SMILES): CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCC2.O=C([O-])C(F)(F)F
InChIKey: IMNADGBFDKRXGY-IUNRCWDWSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by spectrophotometry
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 424.74, ALogP 9.06, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCC2.O=C([O-])C(F)(F)F
InChIKey: LEDAFWRHBGKRFU-UHFFFAOYSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by spectrophotometry
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.77, ALogP 8.9, HBA 0, HBD 0, PSA 3.88, QED 0.16
Compound (SMILES): CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCCC2.O=C([O-])C(F)(F)F
InChIKey: MONUVRBJBUZXRX-MYBUCKEHSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by spectrophotometry
Measurement: IC50 = 10010 nM (pChEMBL 5)
Descriptors: MW 438.76, ALogP 9.45, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCC2.O=C([O-])C(F)(F)F
InChIKey: MONUVRBJBUZXRX-QYFXLYKISA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by spectrophotometry
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 438.76, ALogP 9.45, HBA 0, HBD 0, PSA 3.88, QED 0.18
Compound (SMILES): CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCCC2.O=C([O-])C(F)(F)F
InChIKey: CCCKMVJJRKCGNO-UHFFFAOYSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by spectrophotometry
Measurement: IC50 = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.8, ALogP 9.29, HBA 0, HBD 0, PSA 3.88, QED 0.16
Compound (SMILES): CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCCCC2.O=C([O-])C(F)(F)F
InChIKey: OTLUFDJGNBHGPK-QVXWMATRSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by spectrophotometry
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 452.79, ALogP 9.84, HBA 0, HBD 0, PSA 3.88, QED 0.17
Compound (SMILES): CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCCC2.O=C([O-])C(F)(F)F
InChIKey: OTLUFDJGNBHGPK-KTOGQCOKSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by spectrophotometry
Measurement: IC50 = 48090 nM (pChEMBL 4.320000171661377)
Descriptors: MW 452.79, ALogP 9.84, HBA 0, HBD 0, PSA 3.88, QED 0.17
Compound (SMILES): CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCCCC2.O=C([O-])C(F)(F)F
InChIKey: QUTUNJIKIHKNRW-UHFFFAOYSA-M
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by spectrophotometry
Measurement: IC50 = 37610 nM (pChEMBL 4.420000076293945)
Descriptors: MW 456.82, ALogP 9.68, HBA 0, HBD 0, PSA 3.88, QED 0.15
Compound (SMILES): C/C=C(\C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C
InChIKey: HUWRGLWOOQKCCY-UNNKBTQVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-induced AP1 activation in human HeLa cells preincubated for 1 hr prior to EGF stimulation by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.7, ALogP 3.59, HBA 9, HBD 4, PSA 138.82, QED 0.22
Compound (SMILES): C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C
InChIKey: PIYNCLUPGLBENL-FJPKWDFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-induced AP1 activation in human HeLa cells preincubated for 1 hr prior to EGF stimulation by luciferase reporter gene assay
Measurement: IC50 < 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 400.56, ALogP 5.77, HBA 4, HBD 1, PSA 59.67, QED 0.42
Compound (SMILES): COc1ccccc1CN(C(C)=O)c1cnc(F)cc1Oc1ccccc1
InChIKey: AWEYHVLPBGXFIH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat heart membrane homogenate
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 366.39, ALogP 4.57, HBA 4, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3ccccc3Cl)n2)cc1
InChIKey: XQMJLGLPGJBACD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wildtype reverse transcriptase using poly(rA)/oligo(dT)15 as template by colometric streptavidin alkaline phosphate reporter assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.78, ALogP 3.83, HBA 5, HBD 2, PSA 81.83, QED 0.76
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1
InChIKey: DDUKMGHQKGRAAG-COTCUIFISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 565.8, ALogP 6.46, HBA 5, HBD 3, PSA 83.06, QED 0.23
Compound (SMILES): CNC[C@H](CC(C)C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1
InChIKey: PFPRGZBLXHYXIU-WQQNLHNWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 525.73, ALogP 5.54, HBA 5, HBD 3, PSA 83.06, QED 0.28
Compound (SMILES): CNC[C@H](CC(C)(C)C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1
InChIKey: HLLCDRAMRWCDFV-IWITZMJESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.76, ALogP 5.93, HBA 5, HBD 3, PSA 83.06, QED 0.27
Compound (SMILES): CNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1
InChIKey: NZLLRNCZMLGIHF-JWZKTCGFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.65, ALogP 4.51, HBA 5, HBD 3, PSA 83.06, QED 0.39
Compound (SMILES): CNCC(C)(C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1
InChIKey: JJDOIAOGKJYZMD-BTYSJIOQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.68, ALogP 4.9, HBA 5, HBD 3, PSA 83.06, QED 0.36
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1
InChIKey: MTWMQVRCFUVEQV-CHCBTGSZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 480.65, ALogP 4.85, HBA 5, HBD 2, PSA 85.02, QED 0.48
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@@H](N)C2)C1
InChIKey: MTWMQVRCFUVEQV-XTGAJNFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 480.65, ALogP 4.85, HBA 5, HBD 2, PSA 85.02, QED 0.48
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1Oc1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2CC[C@@H](N)C2)C1
InChIKey: MTWMQVRCFUVEQV-SEAFADMZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.65, ALogP 4.85, HBA 5, HBD 2, PSA 85.02, QED 0.48
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1
InChIKey: WDAYAPRIMAUUQD-ZRIOWSNCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.68, ALogP 5.16, HBA 5, HBD 2, PSA 85.02, QED 0.45
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: GMQNVTWXESVKFD-BHRSGGKLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 510.68, ALogP 4.13, HBA 6, HBD 3, PSA 105.25, QED 0.42
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@H](O)C2)C1
InChIKey: GMQNVTWXESVKFD-KYPIXWGSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.68, ALogP 4.13, HBA 6, HBD 3, PSA 105.25, QED 0.42
Compound (SMILES): COCCCC[C@@](O)(c1cccc(F)c1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: OSPAIGKWNREXGJ-YWHUKLHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 528.67, ALogP 4.27, HBA 6, HBD 3, PSA 105.25, QED 0.4
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1-c1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: GBAKDRIJFSDCNN-YJFNBJRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.65, ALogP 3.69, HBA 5, HBD 3, PSA 96.02, QED 0.48
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1-c1ccccc1C)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: LUWKXSCMVRTWST-SZTMJRGBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.68, ALogP 4, HBA 5, HBD 3, PSA 96.02, QED 0.46
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: JXBJYKLMRBZDEK-MMMNJCRCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.68, ALogP 4, HBA 5, HBD 3, PSA 96.02, QED 0.46
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1-c1ccc(C)cc1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: PYNONWMVKITSMU-MMMNJCRCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.68, ALogP 4, HBA 5, HBD 3, PSA 96.02, QED 0.46
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1-c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: RQNRXEBRWCEGDI-PWVCOOSYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 515.09, ALogP 4.35, HBA 5, HBD 3, PSA 96.02, QED 0.43
Compound (SMILES): COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: RGEAEAPIVOSUPY-OBVJZYNASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.67, ALogP 4.14, HBA 5, HBD 3, PSA 96.02, QED 0.44
Compound (SMILES): COCCCC[C@@](O)(c1ccc(F)cc1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: BOMSLDBQVVCUGK-SZTMJRGBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.67, ALogP 4.14, HBA 5, HBD 3, PSA 96.02, QED 0.44
Compound (SMILES): COCCCC[C@@](O)(c1cc(F)ccc1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: MMLIGOAGXFRBBX-SZTMJRGBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 512.67, ALogP 4.14, HBA 5, HBD 3, PSA 96.02, QED 0.44
Compound (SMILES): COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: PQBIVEGOZLBOPS-OBVJZYNASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 529.12, ALogP 4.66, HBA 5, HBD 3, PSA 96.02, QED 0.41
Compound (SMILES): COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: GFIUDBVGLJWDQC-YJKPGEFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 533.08, ALogP 4.49, HBA 5, HBD 3, PSA 96.02, QED 0.41
Compound (SMILES): COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: KARUXZXCMYDGFU-YJKPGEFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 549.54, ALogP 5, HBA 5, HBD 3, PSA 96.02, QED 0.38
Compound (SMILES): COC(=O)NCCO[C@@H](c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: XYTLPMNVNDXVQL-XDDUCGQKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 527.64, ALogP 3.55, HBA 6, HBD 3, PSA 114.12, QED 0.45
Compound (SMILES): COC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: DMVULLKTJWOQJO-YWHUKLHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 541.66, ALogP 3.46, HBA 6, HBD 4, PSA 125.12, QED 0.38
Compound (SMILES): COC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: XMFPYLMRYFHYBN-YWHUKLHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 558.12, ALogP 3.98, HBA 6, HBD 4, PSA 125.12, QED 0.36
Compound (SMILES): CC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: PPFBHLKNZWHBEA-OBVJZYNASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 525.67, ALogP 3.24, HBA 5, HBD 4, PSA 115.89, QED 0.4
Compound (SMILES): CC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
InChIKey: JNRVEYYSIZJHIN-OBVJZYNASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 542.12, ALogP 3.76, HBA 5, HBD 4, PSA 115.89, QED 0.38
Compound (SMILES): COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChIKey: SCFOYWHZASHDOQ-RWNGQHIQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 514.64, ALogP 3.13, HBA 6, HBD 3, PSA 105.25, QED 0.44
Compound (SMILES): COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChIKey: OUWZGTHAWCDADK-RWNGQHIQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 531.09, ALogP 3.65, HBA 6, HBD 3, PSA 105.25, QED 0.43
Compound (SMILES): CCc1cccc(-c2c(F)cccc2[C@](O)(CCCCOC)[C@H]2CN(C(=O)[C@H]3C[C@@H](N)[C@@H](O)C3)CCO2)c1
InChIKey: GINXSGVWXWGOTE-QHXQRBBOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 528.67, ALogP 3.39, HBA 6, HBD 3, PSA 105.25, QED 0.41
Compound (SMILES): CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCCOC)[C@H]2CN(C(=O)[C@H]3C[C@@H](N)[C@@H](O)C3)CCO2)c1
InChIKey: VPBFTBGCWRVDOS-QHXQRBBOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 545.12, ALogP 3.9, HBA 6, HBD 3, PSA 105.25, QED 0.39
Compound (SMILES): COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C(C)C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChIKey: ZWQPLIPZPASJRM-PIBIYZEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 559.15, ALogP 4.46, HBA 6, HBD 3, PSA 105.25, QED 0.37
Compound (SMILES): COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(SC)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChIKey: AHOVLJGLEXZYRX-NUAALLDYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 563.16, ALogP 4.06, HBA 7, HBD 3, PSA 105.25, QED 0.3
Compound (SMILES): CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)[C@H]1O.[Na+]
InChIKey: GFJVVNHKRRGZOW-PNSHEXGWSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 546.72, ALogP 4.2, HBA 8, HBD 3, PSA 131.75, QED 0.32
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C\Cc1cc(O)ccc1O.[Na+]
InChIKey: MWESFEYZPAHLCJ-YKCGTWPASA-M
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus ATCC 6538p sortase lacking the N-terminal membrane anchor domain expressed in Escherichia coli cells TOP10 using Dabcyl-QALPETGEE-Edans substrate measured after 1 hr by fluorescence S13 spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 548.79, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): CC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/CCC(CCCc1ccoc1)COS(=O)(=O)[O-].[Na+]
InChIKey: AWFRDBFYOVFNAL-XZBXZNDTSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 452.66, ALogP 6.93, HBA 4, HBD 1, PSA 76.74, QED 0.26
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCc4ccoc4)[C@@]3(C)CC[C@@H]12.C[N+](C)=C(N)N
InChIKey: MUGYGAQKMRBEQJ-VNINRLMRSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 537.77
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCc4ccoc4)[C@@]3(C)CC[C@@H]12.[Na+]
InChIKey: LCLILMARVYROOR-VNINRLMRSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.64, ALogP 6.57, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCC4=CC(=O)O[C@@H]4O)[C@@]3(C)CC[C@@H]12.[Na+]
InChIKey: MSWLPMNAMZJYJW-CGSXWFLESA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 482.64, ALogP 4.93, HBA 6, HBD 2, PSA 110.13, QED 0.32
Compound (SMILES): CO[C@@H]1C=C(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)C(=O)O1.[Na+]
InChIKey: AANADYPLGVVCHK-DLQUUWTKSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 496.67, ALogP 5.58, HBA 6, HBD 1, PSA 99.13, QED 0.29
Compound (SMILES): CO[C@H]1C=C(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)[C@@H](OC)O1.[Na+]
InChIKey: KATFIEDZWYBENH-IBBDOYIQSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 512.71, ALogP 6.03, HBA 6, HBD 1, PSA 91.29, QED 0.25
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCC4=CCNC4=O)[C@@]3(C)CC[C@@H]12.[Na+]
InChIKey: XBSDUYJOZILBSE-NAVIIXIYSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 465.66, ALogP 5.19, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1ccccc1C(C)C
InChIKey: XDUKCBYHRBOIIW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 292.39, ALogP 3.89, HBA 4, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Nc1nc(N)c2ccc(-c3ccccc3)cc2n1
InChIKey: VQOBXMVKFHMZJP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 236.28, ALogP 2.46, HBA 4, HBD 2, PSA 77.82, QED 0.68
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1ccccc1
InChIKey: RHPGXKNMHAITAC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 250.31, ALogP 2.77, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Nc1ccc(-c2ccc3c(N)nc(N)nc3c2)cc1
InChIKey: VDZFKJHFXFCADG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 251.29, ALogP 2.04, HBA 5, HBD 3, PSA 103.84, QED 0.57
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1ccc(N)cc1
InChIKey: OYIKUBCUDZBNAM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 265.32, ALogP 2.35, HBA 5, HBD 3, PSA 103.84, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(N)nc(N)nc3c2)cc1
InChIKey: NNGNWTVCPVJZTD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 314.37, ALogP 1.86, HBA 6, HBD 2, PSA 111.96, QED 0.75
Compound (SMILES): Cc1cc2c(N)nc(N)nc2cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HFWXNEFGEGPRCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 328.4, ALogP 2.17, HBA 6, HBD 2, PSA 111.96, QED 0.75
Compound (SMILES): COc1ccccc1-c1ccc2c(N)nc(N)nc2c1
InChIKey: GZWYCJUKEDOCPW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 266.3, ALogP 2.47, HBA 5, HBD 2, PSA 87.05, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3nc(N)nc(N)c3cc2C)cc1OC
InChIKey: UGJMRAQTQALEME-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 310.36, ALogP 2.79, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): COc1ccc(OC)c(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIKey: COSWOOIXZCPISM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 310.36, ALogP 2.79, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): Cc1ccccc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: VHYYHLWFOUDYCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 264.33, ALogP 3.08, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): CCc1ccccc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: AVUIUMWUDWCQNC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 278.36, ALogP 3.33, HBA 4, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): CCOc1ccccc1-c1ccc2c(N)nc(N)nc2c1
InChIKey: YUQSMDFWZIVXAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 280.33, ALogP 2.86, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1
InChIKey: BGVUMMFSZABYHW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 278.31, ALogP 2.66, HBA 5, HBD 2, PSA 94.89, QED 0.7
Compound (SMILES): CC(=O)c1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIKey: OCMSAMCSELNFPL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 292.34, ALogP 2.97, HBA 5, HBD 2, PSA 94.89, QED 0.71
Compound (SMILES): CCOc1ccc(C=O)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: BDVALXKNVWZHIQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 322.37, ALogP 2.98, HBA 6, HBD 2, PSA 104.12, QED 0.72
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: CDDUFXDZAGJSTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 328.8, ALogP 3.82, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCOc1ccc(C)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: JBQLSAAGUSPRCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 308.39, ALogP 3.48, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: YCEDXTDKSNASDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.25, ALogP 3.93, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): CCOc1ccc2[nH]ccc2c1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: PMYSHQIRGNMQPJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 333.4, ALogP 3.65, HBA 5, HBD 3, PSA 102.84, QED 0.53
Compound (SMILES): CCOc1ccc(-c2cccnc2)cc1-c1ccc2c(N)nc(N)nc2c1
InChIKey: MDSKHVBXATUZID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 357.42, ALogP 3.92, HBA 6, HBD 2, PSA 99.94, QED 0.57
Compound (SMILES): CCOc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1-c1ccc2c(N)nc(N)nc2c1
InChIKey: KBZJKRXRDPRBNM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 449.54, ALogP 3.9, HBA 7, HBD 3, PSA 133.22, QED 0.41
Compound (SMILES): CCOc1ccc2ccccc2c1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: DYQBRXOQGFCHCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP-resistant Staphylococcus aureus DHFR F99Y mutant assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 344.42, ALogP 4.32, HBA 5, HBD 2, PSA 87.05, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)N(CC)CC)cc1-c1cc2nc(N)nc(N)c2cc1C
InChIKey: FGWXTZGZPLKOKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP-resistant Staphylococcus aureus DHFR F99Y mutant assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.49, ALogP 3.65, HBA 6, HBD 2, PSA 107.36, QED 0.66
Compound (SMILES): CSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: QCJPJGDJMUSMQL-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 347.23, ALogP 2.01, HBA 5, HBD 3, PSA 81.92, QED 0.32