lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1ccc(Cl)cc1C1CC1N
InChIKey: BVYLMDQBOJJSTN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 239.75, ALogP 3.19, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CCc1cccc(COc2c(F)cc(F)cc2C2CC2N)c1
InChIKey: VJXODNPSRINKCE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.35, ALogP 3.92, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: OJIDDTQPKBXBPY-LSFKTUMCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2254.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SNZBTOXJQFMTHW-BOYDWSSTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2257.66
Compound (SMILES): C#CCN(C)CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CUAPMCICPOWORB-WSZVQARWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Irreversible inhibition of LSD1
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 2306.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: VIMPNLVDVUXZCI-BMGFVOMISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 expressed in Escherichia coli
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 2294.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC/C=C\Cl)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: NQKILYDOQUYJCO-PHIJOROVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 2329.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC/C=C/Cl)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: NQKILYDOQUYJCO-DOIIYWIWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2329.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: XUQZUFKHHWNBTN-LSFKTUMCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 2269.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC[C@H]1C[C@H]1N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: AXAQROHZTAJGNT-LOMPTAITSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of LSD1
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2266.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC[C@H]1C[C@@H]1N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: AXAQROHZTAJGNT-JCAFZJECSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of LSD1
Measurement: Ki = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 2266.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC[C@H]1C[C@@H]1N(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: XUPOBRUAZJGBQO-NSUZBGTPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of LSD1
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 2294.7
Compound (SMILES): O=C1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: URRUFILTYRZJKZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain homogenate by scintillation counting
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 311.43, ALogP 3.04, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CN1CCC23CC(=O)CCC2(Cc2ccc(O)cc23)C1
InChIKey: WUCQEQZEZVRUJS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain homogenate by scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 271.36, ALogP 2.26, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): O=C1CCC23Cc4ccc(O)cc4C2(CCN(CC2(O)CC2)C3)C1
InChIKey: HIXLAMQESUHGDK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain homogenate by scintillation counting
Measurement: Ki = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 327.42, ALogP 2.16, HBA 4, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): CCC12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C
InChIKey: ZDXGFIXMPOUDFF-DIAVIDTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain homogenate by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 315.46, ALogP 3.22, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1ccc2c3c1OC1C4(O)CC[C@@]5(OC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: NOOSMRUESWMKBO-JPRXFOQLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain homogenate by scintillation counting
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 355.43, ALogP 1.73, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: JKSUUZMNWGEVRC-VAMGGRTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain homogenate by scintillation counting
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 327.42, ALogP 2.15, HBA 4, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): N[C@H]1C[C@@H]1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1
InChIKey: DTPSXFMGMQOVTG-DSITVLBTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of partially purified LSD1 using histone H3K4Me2 peptide substrate by peroxidase-coupled assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.55, ALogP 3.39, HBA 4, HBD 3, PSA 93.45, QED 0.45
Compound (SMILES): N[C@@H]1C[C@H]1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1
InChIKey: DTPSXFMGMQOVTG-GVAUOCQISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of partially purified LSD1 using histone H3K4Me2 peptide substrate by peroxidase-coupled assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 443.55, ALogP 3.39, HBA 4, HBD 3, PSA 93.45, QED 0.45
Compound (SMILES): O=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccc2ccccc2c1
InChIKey: WRGFHIJZUFKVSJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.39, ALogP 4.95, HBA 3, HBD 0, PSA 43.37, QED 0.22
Compound (SMILES): O=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MUEKOHQHMLKHOG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 5.47, HBA 3, HBD 0, PSA 43.37, QED 0.21
Compound (SMILES): O=c1[nH]c(=S)[nH]c(-c2ccc3ccccc3c2)c1Cc1c(O)ccc2ccccc12
InChIKey: BXWUFWSOZYXODV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 410.5, ALogP 5.7, HBA 3, HBD 3, PSA 68.88, QED 0.33
Compound (SMILES): O=c1[nH]c(=S)[nH]c(CCc2ccccc2)c1Cc1c(O)ccc2ccccc12
InChIKey: GXOXXSFCYUXJNV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 388.49, ALogP 4.67, HBA 3, HBD 3, PSA 68.88, QED 0.44
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: HAYBKCHPEBZNGW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.46, ALogP 3.41, HBA 5, HBD 1, PSA 109.62, QED 0.61
Compound (SMILES): Cc1ccc(C2CC(=O)Nc3ccc4cc(C)ccc4c32)cc1
InChIKey: LWEKMYBEUVCTHN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 301.39, ALogP 4.93, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BFKQGONXAXKHCP-HNNXBMFYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 428.39
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: KHEKLRCBSFUPKA-HNNXBMFYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 428.39
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: BSLLPDRHBMPCGY-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 442.42
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: YZLFDBFTAQXFAO-KRWDZBQOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.44
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: JFNJAYDQURBFSB-AWEZNQCLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.83
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: IOLGNTHYQLSUFG-AWEZNQCLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.38
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: QTJWISAXIMPDJY-AWEZNQCLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 507.29
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DYYGPMWHPGKTMS-QFIPXVFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 597.59
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AGKWFZNWRYRSEV-QHCPKHFHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 611.62
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: RICZHSKONHYBRV-HNNXBMFYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 591.57
Compound (SMILES): COc1cc(/C=C/C(=O)/C(C)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: MPDFPJQWQLJNLM-VUSYVUDMSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Cellular Firefly Luciferase Assay (NFkB): The NF-kB activities of curcumin and analogs were determined by a cellular firefly luciferase assay. This assay utilized a commercially available cell line (Panomics 293T-luc cellular assay) developed for screening inhibitors of NF-kB. This cell line is stably transfected with a luciferase reporter controlled by an NF-kB dependent promoter. The cell is stimulated with tumor necrosis factor alpha (TNFalpha) which activates NF-kB. NF-kB then binds to one of six promoter regions on the cell's DNA leading to the production of a luciferase enzyme. Luciferin is added to the cell lysates and the luciferase enzyme catalyzes a cleavage of luciferin leading to the emission of light.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 382.41, ALogP 4.24, HBA 6, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): O=c1[nH]c2cc([N+](=O)[O-])c3ccccc3c2[nH]1
InChIKey: UCKXVBCLLDGSTG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminally His6-tagged Sirt2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 229.19, ALogP 1.92, HBA 3, HBD 2, PSA 91.79, QED 0.49
Compound (SMILES): O=C(O)c1ccc2[nH]c(=S)[nH]c2c1
InChIKey: DCRZVUIGGYMOBI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminally GST-tagged Sirt1 expressed in Escherichia coli using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 194.22, ALogP 1.92, HBA 2, HBD 3, PSA 68.88, QED 0.61
Compound (SMILES): S=c1[nH]c2ccc(Cl)nc2[nH]1
InChIKey: LHDMCRKGLAMXJH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminally GST-tagged Sirt1 expressed in Escherichia coli using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 185.64, ALogP 2.27, HBA 2, HBD 2, PSA 44.47, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(=S)[nH]c2n1
InChIKey: PNYFSMIUARCIRR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminally GST-tagged Sirt1 expressed in Escherichia coli using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 181.22, ALogP 1.63, HBA 3, HBD 2, PSA 53.7, QED 0.66
Compound (SMILES): O=c1[nH]c2cc([N+](=O)[O-])ccc2n1C1CCCCC1
InChIKey: GUAIDJIYSGITIK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminally His6-tagged Sirt2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 261.28, ALogP 2.74, HBA 4, HBD 1, PSA 80.93, QED 0.67
Compound (SMILES): Cl.NCCn1c(=S)[nH]c2cc([N+](=O)[O-])ccc21
InChIKey: XVVONWSSICSQDQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminally GST-tagged Sirt1 expressed in Escherichia coli using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 238.27, ALogP 1.57, HBA 5, HBD 2, PSA 89.88, QED 0.48
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2)cc1
InChIKey: WCHLHTXYKWJEJW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 308.36, ALogP 2.27, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant KDAC2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(CCn3c(NC(=O)c4ccc(C(F)(F)F)cc4)nc4cc(C(=O)O)ccc43)cc2)cc1
InChIKey: OWNQZZTXPWICRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 603.55, ALogP 6.48, HBA 7, HBD 2, PSA 119.75, QED 0.15
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)CCc2ccccc2)cc1
InChIKey: FTGCGUPZUQKCOY-VWLOTQADSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.56, ALogP 3.1, HBA 6, HBD 3, PSA 117.2, QED 0.31
Compound (SMILES): O=C(COc1ccc2c(c1)CN(C(=O)CCc1ccccc1)[C@H](C(=O)NCCc1ccccc1)C2)NO
InChIKey: MTSUXDMDZHIFBC-SANMLTNESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.58, ALogP 2.82, HBA 5, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=C(COc1ccc2c(c1)CN(C(=O)CCc1ccccc1)[C@H](C(=O)Nc1ccccc1)C2)NO
InChIKey: IZGOBTOLYIQOSL-DEOSSOPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 473.53, ALogP 3.1, HBA 5, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)CNC(=O)OC(C)(C)C)cc1
InChIKey: YHKJKMPEPJLUPB-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 528.56, ALogP 2, HBA 8, HBD 4, PSA 155.53, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: SDFFMAABOYYLRX-NSOVKSMOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 618.69, ALogP 3.61, HBA 8, HBD 4, PSA 155.53, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: CHUOJXPDDUPLQR-NSOVKSMOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 634.69, ALogP 3.31, HBA 9, HBD 5, PSA 175.76, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIKey: IQWXWFUKSOCAON-ZEQRLZLVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 568.63, ALogP 2.87, HBA 8, HBD 3, PSA 146.74, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1
InChIKey: UZZNWMWOBYWIST-SQOVJYTMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract after 30 mins by fluorescence microplate reader
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 584.67, ALogP 3.41, HBA 8, HBD 4, PSA 155.53, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIKey: ONIIWSWRKRBPSC-DQEYMECFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 584.67, ALogP 3.41, HBA 8, HBD 4, PSA 155.53, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIKey: PNCYTFQFJRHKFH-AOMKIAJQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 542.59, ALogP 2.38, HBA 8, HBD 4, PSA 155.53, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIKey: GKVHJBCAWQDJNZ-ZCYQVOJMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 570.64, ALogP 3.02, HBA 8, HBD 4, PSA 155.53, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)Cc2ccccc2)cc1
InChIKey: XXGOFMDCIHVYAA-DEOSSOPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.53, ALogP 2.71, HBA 6, HBD 3, PSA 117.2, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)c2ccccc2)cc1
InChIKey: VRCISKXGOJIFET-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 475.5, ALogP 2.79, HBA 6, HBD 3, PSA 117.2, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)CCCc2ccccc2)cc1
InChIKey: SMBHYCSPOFLOGN-SANMLTNESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 517.58, ALogP 3.49, HBA 6, HBD 3, PSA 117.2, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)CN)cc1.Cl
InChIKey: LVHYNCDETBZXAO-FERBBOLQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 428.45, ALogP 0.43, HBA 7, HBD 4, PSA 143.22, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@@H](N)Cc2ccccc2)cc1.Cl
InChIKey: NNJXCNKLSAGMEE-DKIIUIKKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 518.57, ALogP 2.04, HBA 7, HBD 4, PSA 143.22, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)cc1.Cl
InChIKey: IOXASJLAKGMZIC-DKIIUIKKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 534.57, ALogP 1.75, HBA 8, HBD 5, PSA 163.45, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@@H]2CCCN2)cc1.Cl
InChIKey: PWHWDRPXGWMWCL-GUTACTQSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 468.51, ALogP 1.22, HBA 7, HBD 4, PSA 129.23, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1.Cl
InChIKey: SFQZSJMLCLWLPI-MLWDUKDJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 484.55, ALogP 1.84, HBA 7, HBD 4, PSA 143.22, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@@H](N)CC(C)C)cc1.Cl
InChIKey: TXDMSLLRWIPBCE-VROPFNGYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.55, ALogP 1.84, HBA 7, HBD 4, PSA 143.22, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@H](C)N)cc1.Cl
InChIKey: WHNWXHDOTDALDV-VCUOZSJQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.47, ALogP 0.82, HBA 7, HBD 4, PSA 143.22, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@@H](N)C(C)C)cc1.Cl
InChIKey: FUIVCOOMDLZVFR-DTRWSJPISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 470.53, ALogP 1.45, HBA 7, HBD 4, PSA 143.22, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2CCc2ccccc2)cc1
InChIKey: LKZAIAWWMCRDOM-VWLOTQADSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 475.55, ALogP 3.19, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2Cc2ccccc2)cc1
InChIKey: WTFSFICJGJWMGW-DEOSSOPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 461.52, ALogP 3.15, HBA 6, HBD 3, PSA 100.13, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2CCCc2ccccc2)cc1
InChIKey: PEJJRNKZDBWDEL-SANMLTNESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 489.57, ALogP 3.58, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1
InChIKey: JNBIMACTONKFPM-BGCOULCTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract after 30 mins by fluorescence microplate reader
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 681.79, ALogP 3.4, HBA 9, HBD 4, PSA 175.84, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1
InChIKey: GLVMVEGVQAKUGE-LUQUXWHUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract after 30 mins by fluorescence microplate reader
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 683.8, ALogP 3.55, HBA 9, HBD 5, PSA 184.63, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1
InChIKey: WSQJERGTYUHNMQ-ACXWPOHUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 695.81, ALogP 3.65, HBA 9, HBD 4, PSA 175.84, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1.Cl
InChIKey: IJNJGMYZKBWJDY-MFOYNNLUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 581.67, ALogP 1.75, HBA 8, HBD 5, PSA 158.33, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1.Cl
InChIKey: GUYVYSZTCBJVKP-CKDPGKQPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 30 mins by fluorescence microplate reader
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 583.69, ALogP 1.99, HBA 8, HBD 5, PSA 172.32, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCNCC1)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1.Cl
InChIKey: BJZOSUUGXVKALO-GQSKENJMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract after 30 mins by fluorescence microplate reader
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 595.7, ALogP 2, HBA 8, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H](CN1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIKey: CBAVAZZYVBNYMS-YZYNAAERSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract after 30 mins by fluorescence microplate reader
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 570.69, ALogP 3.88, HBA 8, HBD 4, PSA 138.46, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H](CN1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1)NC(=O)CC(C)(C)C
InChIKey: QGRJCELBIMUQGG-BAURHKQJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract after 30 mins by fluorescence microplate reader
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 568.72, ALogP 3.91, HBA 7, HBD 4, PSA 129.23, QED 0.23
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc(-c2ccc(-c3ccccc3)cc2)on1
InChIKey: SSLXDOYIMCJXKT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.46, ALogP 5.37, HBA 3, HBD 1, PSA 55.13, QED 0.44
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc(-c2ccc3c(ccc4ccccc43)c2)on1
InChIKey: YGXVCPGWRBPAHP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.49, ALogP 6.01, HBA 3, HBD 1, PSA 55.13, QED 0.28
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)on1
InChIKey: RTEHDIOTWDLYGR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.36, ALogP 4.72, HBA 3, HBD 1, PSA 55.13, QED 0.64
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)on1
InChIKey: AVIJDNDZCYJBGF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 3.04, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Br)cc2)on1
InChIKey: DNLIWMAQIVWYAD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.24, ALogP 3.81, HBA 5, HBD 1, PSA 73.59, QED 0.69
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)c1cc(-c2ccc(-c3ccccc3)cc2)on1
InChIKey: KMMUKYLABZBHOQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.45, ALogP 4.71, HBA 5, HBD 1, PSA 73.59, QED 0.5
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)c1cc(-c2ccc3ccccc3c2)on1
InChIKey: KBFIXBDPFJZKDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.41, ALogP 4.2, HBA 5, HBD 1, PSA 73.59, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCc3ccc4c(c3)OCO4)no2)cc1
InChIKey: VTGAZQDJLUWDAU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 350.37, ALogP 3.35, HBA 5, HBD 1, PSA 73.59, QED 0.76
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)c1cc(-c2ccc(C(F)(F)F)cc2)on1
InChIKey: DXEVLCJDVNBJPJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.34, ALogP 4.06, HBA 5, HBD 1, PSA 73.59, QED 0.69
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)c1cc(-c2cccc(-c3ccccc3)c2)on1
InChIKey: OJATVZBFEKYGRA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 412.45, ALogP 4.71, HBA 5, HBD 1, PSA 73.59, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(-c2ccc(-c3ccccc3)cc2)on1
InChIKey: LDRVOBKUWKZADK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 368.44, ALogP 4.98, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): O=S(=O)(NCc1cccn2c(C3CCCCCC3)nnc12)c1c(Cl)cccc1Cl
InChIKey: TZXDAEBNHNIOHN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.4, ALogP 4.95, HBA 5, HBD 1, PSA 76.36, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cccn2c(C3CCCCCC3)nnc12)c1c(Cl)cccc1Cl
InChIKey: QFZMRPGQJXOYCN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 8778 nM (pChEMBL 5.059999942779541)
Descriptors: MW 439.37, ALogP 5.27, HBA 5, HBD 1, PSA 76.36, QED 0.56
Compound (SMILES): Clc1cc(Cl)cc(SCc2cccn3c(C4CCCCCC4)nnc23)c1
InChIKey: FSLSKQPWANDMQW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 406.38, ALogP 6.77, HBA 4, HBD 0, PSA 30.19, QED 0.35
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NCc1cccn2c(C3CCCCCC3)nnc12
InChIKey: AXDAKXIGOPZSCM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.98, ALogP 4.61, HBA 5, HBD 1, PSA 76.36, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C3CCCCCC3)nnc12
InChIKey: IRIKJKKNAULMJL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.87, ALogP 5.92, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(CC3)C4)nnc12
InChIKey: IDIWWKULEMAKJZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 353.85, ALogP 5.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): COC1(c2nnc3c(Oc4cccc(Cl)c4C)cccn23)CCCCCC1
InChIKey: GNIMESYUUSFCOQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 385.9, ALogP 5.68, HBA 5, HBD 0, PSA 48.65, QED 0.54
Compound (SMILES): COC12CC3CC(C1)CC(c1nnc4c(Oc5cccc(Cl)c5C)cccn14)(C3)C2
InChIKey: QEBHYWPLCVDWCM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 423.94, ALogP 5.72, HBA 5, HBD 0, PSA 48.65, QED 0.54
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c([C@]34CCC(C[C@H]3O)C4(C)C)nnc12
InChIKey: HDTFLZKXPWINMP-NKEUZDSBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.91, ALogP 4.92, HBA 5, HBD 1, PSA 59.65, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(CC3CC4CCC3C4)nnc12
InChIKey: JQYYWVQHGKKNJP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 367.88, ALogP 5.46, HBA 4, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C3CCC(F)(F)CC3)nnc12
InChIKey: LHDMXIFKXJYTAW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 377.82, ALogP 5.78, HBA 4, HBD 0, PSA 39.42, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C3CCC(C)(O)CC3)nnc12
InChIKey: SKPWYOQUMDMAQT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.87, ALogP 4.89, HBA 5, HBD 1, PSA 59.65, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C3CCC(=O)CC3)nnc12
InChIKey: QEBUQUAZGODMJZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 7804 nM (pChEMBL 5.110000133514404)
Descriptors: MW 355.83, ALogP 4.71, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C3CCOCC3)nnc12
InChIKey: CGZFGLSFNKAXBP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 343.81, ALogP 4.38, HBA 5, HBD 0, PSA 48.65, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C3CCNC(=O)CC3)nnc12
InChIKey: IXNVHFQLZNCJJN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.84, ALogP 3.87, HBA 5, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): CC(=O)N1CCC(c2nnc3c(Oc4cccc(Cl)c4C)cccn23)CC1
InChIKey: PASMMKLMVIXHBB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 48240 nM (pChEMBL 4.320000171661377)
Descriptors: MW 384.87, ALogP 4.21, HBA 5, HBD 0, PSA 59.73, QED 0.68