lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cl.NCC1CC1c1cc(F)c(F)cc1OCCF
InChIKey: LLJLIQBITIQSJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(F)cc1OCCF
InChIKey: DONNJXVUHXCJHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: BFKVRYNWYCDLDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(Cl)c1F
InChIKey: NDWMDZOQKUQYON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: KWYHQYUBTBWOBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: YHHAEGAFEUZTKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(Cl)cc1OCCF
InChIKey: FHUVRIIXWWBNQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 278.15, ALogP 3.4, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): C=CCOc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: PPGSSOHTEFDPQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 272.18, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: JRDORSXUUGUHGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(Cl)c1Cl
InChIKey: LIBWZJAHCGOLDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 278.15, ALogP 3.4, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): C=CCOc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: BTLXESDKVLUUTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 272.18, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: PLYUWWSULGPEOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1Cl
InChIKey: CQZYWGQCJACRGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: LRBSQHMAQKLHOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NC(C)(C)C)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: ULBIMQZBSJJTLE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescence polarization anisotropy competition assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 412.96, ALogP 5.98, HBA 2, HBD 2, PSA 54.12, QED 0.49
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: FKUJYVRFABPJCM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 6443 nM (pChEMBL 5.190000057220459)
Descriptors: MW 625.17, ALogP 7.29, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)n(C)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: ASMOXSKXETVZOR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 602.14, ALogP 6.43, HBA 6, HBD 3, PSA 114.17, QED 0.16
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: YYPNZNHOMXJSFW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence polarization anisotropy competition assay
Measurement: Ki < 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 659.61, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)ccn3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: PPKTYCPNQLWJFI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence polarization anisotropy competition assay
Measurement: Ki < 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 600.12, ALogP 6.49, HBA 6, HBD 3, PSA 122.13, QED 0.16
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C#N)cc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: FEGAMTXZFVBBFP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescence polarization anisotropy competition assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 600.55, ALogP 8.24, HBA 5, HBD 2, PSA 95.73, QED 0.18
Compound (SMILES): Cc1cc(O)ccc1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: POSRSBGSQMKPAD-UKILVPOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.54, ALogP 3.83, HBA 4, HBD 4, PSA 87.38, QED 0.49
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)cc1O
InChIKey: AJEOBNISERORCF-UKILVPOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): N[C@@H](Cc1c(Cl)cc(O)cc1Cl)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: WNLHEKJUSTXAKY-LADGPHEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.4, ALogP 4.83, HBA 4, HBD 4, PSA 87.38, QED 0.42
Compound (SMILES): Cc1ccccc1C1CCN(C(=O)N[C@H](Cc2cc(C)c3[nH]ncc3c2)C(=O)N2CCC(N3CCCCC3)CC2)CC1
InChIKey: LOTFHPIYFJFAKX-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 570.78, ALogP 5.16, HBA 4, HBD 2, PSA 84.57, QED 0.43
Compound (SMILES): Cc1ccc(C2CCN(C(=O)N[C@H](Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)cc1
InChIKey: RXIIQYXCMYPPHU-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.78, ALogP 5.16, HBA 4, HBD 2, PSA 84.57, QED 0.43
Compound (SMILES): COC(=O)c1ccccc1C1CCN(C(=O)N[C@H](Cc2cc(C)c3[nH]ncc3c2)C(=O)N2CCC(N3CCCCC3)CC2)CC1
InChIKey: IDBVTUJKJGQBFV-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 614.79, ALogP 4.64, HBA 6, HBD 2, PSA 110.87, QED 0.38
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccc(Cl)cc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: VBQBLAJKPJTHLI-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 625.65, ALogP 6.16, HBA 4, HBD 2, PSA 84.57, QED 0.34
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: LHBMZWQZYRLNGG-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 625.65, ALogP 6.16, HBA 4, HBD 2, PSA 84.57, QED 0.34
Compound (SMILES): Cc1ccc(C2CCN(C(=O)N[C@H](Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)c(Cl)c1
InChIKey: UQLOLQPXCFNBCX-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 605.23, ALogP 5.81, HBA 4, HBD 2, PSA 84.57, QED 0.37
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccc(F)cc3F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: FVIBYPBGQOFXTI-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 592.74, ALogP 5.13, HBA 4, HBD 2, PSA 84.57, QED 0.42
Compound (SMILES): Cc1cccc(C2CCN(C(=O)N[C@H](Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)c1F
InChIKey: OXKCCACNLSUENY-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 588.77, ALogP 5.3, HBA 4, HBD 2, PSA 84.57, QED 0.41
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccc(C(F)(F)F)cc3C(F)(F)F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HJRDKTXYUSZIPU-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 692.75, ALogP 6.89, HBA 4, HBD 2, PSA 84.57, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cccc4ccccc34)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: PGASJCMUERINAX-UUWRZZSWSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 606.82, ALogP 6, HBA 4, HBD 2, PSA 84.57, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccc4ccccc4c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: PGUPJMQJNPDQPV-UUWRZZSWSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 606.82, ALogP 6, HBA 4, HBD 2, PSA 84.57, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4cc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: XIIDPSKSRFKLGE-UUWRZZSWSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 641.26, ALogP 6.66, HBA 4, HBD 2, PSA 84.57, QED 0.25
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4cc3C#N)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: SXTOEKCKDHJYEH-PGUFJCEWSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]CGRP from alpha CGRP in human SK-N-MC cells after 2 hrs by scintillation counter
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 631.83, ALogP 5.87, HBA 5, HBD 2, PSA 108.36, QED 0.28
Compound (SMILES): OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: YGWQBHDZBOWCEC-OSMVPFSASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human lysosomal beta-galactosidase using 4-MU beta-gal as substrate incubated for 96 hrs by fluorescence assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 191.23, ALogP -2.33, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): NCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: ABJSDMRXSVDIMB-JLIMGVALSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed by substrate addition measured up to 10 mins
Measurement: Ki = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 218.3, ALogP -1.58, HBA 5, HBD 5, PSA 98.74, QED 0.36
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H]3NC[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: LUNDTHLWFREZBS-IKLNAOFOSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human lysosomal beta-galactosidase using 4-MU beta-gal as substrate incubated for 96 hrs by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.59, ALogP 0.66, HBA 7, HBD 5, PSA 122.13, QED 0.36
Compound (SMILES): CNc1nc(Nc2ccc(-n3cncn3)c(OC)c2)nc(-c2ccccc2)n1
InChIKey: HZFASAKJYOKIIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.20 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.41, ALogP 2.91, HBA 9, HBD 2, PSA 102.67, QED 0.53
Compound (SMILES): CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: LGIGSZKPVVQDGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.20 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 3.75, HBA 8, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: ZHNDWSFRNPTACV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.5, ALogP 5.07, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)n1
InChIKey: BIXGZXGNRYXDIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.49, ALogP 4.47, HBA 6, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: AEUMVOPMWFWBKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.92, ALogP 5.42, HBA 5, HBD 1, PSA 42.74, QED 0.51
Compound (SMILES): N#Cc1ccc2c(c1)CCc1sc(Cc3ccccc3)nc1N2
InChIKey: PIIRLRCEPALJKZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.42, ALogP 4.45, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)cn1
InChIKey: MWURKMXQKGEUQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.49, ALogP 5.21, HBA 5, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1cncn1-c1ccc2c(c1)CCc1sc(Cc3ccc(F)cc3)nc1N2
InChIKey: IPVPDFKFNAWMMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.49, ALogP 5.21, HBA 5, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)ccn1
InChIKey: GLGDBYLXQPBSPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.52, ALogP 5.95, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)ccn1
InChIKey: VITAEXDDTRXBCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.51, ALogP 6.09, HBA 4, HBD 1, PSA 37.81, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)c(F)c4)nc2N3)ccn1
InChIKey: PCMKFNFWVVOWJR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.5, ALogP 6.22, HBA 4, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)n1
InChIKey: FRJIVXAVDLNZRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 356.43, ALogP 3.66, HBA 6, HBD 1, PSA 60.56, QED 0.61
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)cn1
InChIKey: GWIOSKNWHYKDKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.86, ALogP 4.61, HBA 5, HBD 1, PSA 47.67, QED 0.57
Compound (SMILES): COc1ccc(Cc2nc3c(o2)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: LGACBXRBHHAKSE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.47, ALogP 4.97, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-n4cnc(C)c4)ccc2C3=O)cc1
InChIKey: GGFWGRUHYCDYLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.49, ALogP 3.84, HBA 6, HBD 0, PSA 61.94, QED 0.51
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: SUMIJYNXFQNURM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2ccc(Cc4ccc(F)cc4)nc2C3=O)cn1
InChIKey: PIRCMEXOPRAHHM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.45, ALogP 4.64, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)cn1
InChIKey: GRMCXFXAFGCXTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.44, ALogP 4.48, HBA 5, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): O=C1Nc2cc(-n3cnc(Cl)c3)ccc2Nc2nc(Cc3ccccc3)ccc21
InChIKey: HRNFQPBBICTXNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.86, ALogP 4.82, HBA 5, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)n1
InChIKey: BDVTZLVEUXPJQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.43, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): Cc1cn(-c2cc3c(cc2F)Nc2nc(Cc4ccccc4)ccc2C(=O)N3)cn1
InChIKey: MWDCICIYUHJDHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.43, ALogP 4.61, HBA 5, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(C(C)c4ccccc4)nc2N3)cn1
InChIKey: DLVJZWNPQHUEFZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.47, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.51
Compound (SMILES): CC(c1ccccc1)c1ccc2c(n1)Nc1ccc(-n3cnc(Cl)c3)cc1NC2=O
InChIKey: HSPGPMSOFQXJKN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.88, ALogP 5.38, HBA 5, HBD 2, PSA 71.84, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc(B(O)O)cc2)cc1
InChIKey: ZYMBURAVXQJKJE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.18
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(B(O)O)c1
InChIKey: IKPHFXMEHGWFQS-RMKNXTFCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.54
Compound (SMILES): O=C(Cc1ccccc1)NCCCCCCCc1ccccc1
InChIKey: SOAWUVOKDMVYCR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.54, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C(Cc1ccc(O)cc1)NCCCCCCCc1ccccc1
InChIKey: NGOKGQWNRHCNQV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 4.24, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(B(O)O)cc1
InChIKey: FOKWSWNIPQOPSU-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(B(O)O)c(OC)c1
InChIKey: GWCUIMQDASLUQZ-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.45
Compound (SMILES): O=C(NCc1ccc(B(O)O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: GXQRNLYJSKHTDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 331.18
Compound (SMILES): c1ccc(CC2CCN(CC3COC4(CCCCC4)O3)CC2)cc1
InChIKey: OYNYCRXJGVFMSF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 329.48, ALogP 4.02, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): c1ccc(CN2CCN(CC3COC4(CCCCC4)O3)CC2)cc1
InChIKey: SMEIMTHKRVPONN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 330.47, ALogP 2.88, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1
InChIKey: AMSKTFZUOYSDNP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 1843.92 nM (pChEMBL 5.730000019073486)
Descriptors: MW 441.58, ALogP 4.27, HBA 7, HBD 3, PSA 110, QED 0.34
Compound (SMILES): O=C(NO)NCCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1
InChIKey: LOFLAOJBVCUQIM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 2.34, HBA 7, HBD 4, PSA 116.24, QED 0.32
Compound (SMILES): O=C(NCCCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: UORHYZNTANQQFJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.63, ALogP 5.54, HBA 9, HBD 2, PSA 122.9, QED 0.22
Compound (SMILES): O=C(NCCCCC(O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: GBPHFTRLBOABLQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.47, ALogP 3.97, HBA 6, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: OHRUWOKDVPCLPC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 26.28 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.45, ALogP 4.18, HBA 6, HBD 1, PSA 71.95, QED 0.67
Compound (SMILES): O=C(NCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: UVCSQKKFUYQSGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 9750.65 nM (pChEMBL 5.010000228881836)
Descriptors: MW 389.42, ALogP 3.79, HBA 6, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): O=C(NCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: WCRZTBRZXCWGKV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 159.55 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.48, ALogP 4.57, HBA 6, HBD 1, PSA 71.95, QED 0.61
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)C(F)(F)F
InChIKey: AZLBBFOVLFWKTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 97.28 nM (pChEMBL 7.010000228881836)
Descriptors: MW 419.49, ALogP 4.5, HBA 6, HBD 1, PSA 71.95, QED 0.61
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1
InChIKey: ZUPRHDPCDWVJDA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 19.38 nM (pChEMBL 7.710000038146973)
Descriptors: MW 457.54, ALogP 5.05, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): Cc1cnc(-c2nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1
InChIKey: GJSCCYDUKNGSLB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 417.48, ALogP 4.48, HBA 6, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1Cc1ccccc1
InChIKey: JJZFDILZILDRTQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC1 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 66.09 nM (pChEMBL 7.179999828338623)
Descriptors: MW 453.51, ALogP 4.89, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: QEUCFPMKLCLBED-IUCXRUHZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells preincubated for 30 mins followed by addition of cAMP-d2 conjugate/cryptate conjugate incubated for 60 mins by fluorescence analysis
Measurement: EC50 = 0.0636 nM (pChEMBL 10.199999809265137)
Descriptors: MW 3311.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZSQXTAHTQPUIFC-WDOXRSBNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells preincubated for 30 mins followed by addition of cAMP-d2 conjugate/cryptate conjugate incubated for 60 mins by fluorescence analysis
Measurement: EC50 = 0.0329 nM (pChEMBL 10.479999542236328)
Descriptors: MW 3297.68
Compound (SMILES): O=C(CCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIKey: LVSJXDDNLYQQNM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.14
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCc1ccc(B(O)O)cc1
InChIKey: LBPAIVVGQVBQNK-BJMVGYQFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 315.57
Compound (SMILES): O=C(CCCCCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIKey: LKZVPDMBCGGOJE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 325.22
Compound (SMILES): O=C(CCCCCCCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIKey: NYBQYEHZYMFPIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.27
Compound (SMILES): COc1cc(CNC(=O)CCCCCc2ccccc2)ccc1B(O)O
InChIKey: LONYUEKHWKYNJK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 355.24
Compound (SMILES): COc1cc(CNC(=O)CCCCCCCc2ccccc2)ccc1B(O)O
InChIKey: RDYFCDGWVPAYLE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 383.3
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Cc2ccc(B(O)O)cc2)cc1
InChIKey: YDNVUZAZUIOLIW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.19
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCc1ccccc1
InChIKey: UYYGUUVWBAFLJW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.11
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCc1ccc(-c2ccccc2)cc1
InChIKey: NGEMJWNPIIOEIN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.21
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCCCCc1ccccc1
InChIKey: HYMDFOPXRZCAFN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 311.19
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCCCCCc1ccccc1
InChIKey: GGLIOJOQQVUVHB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.22
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCCCCCCCc1ccccc1
InChIKey: KCSNVRSPWWDSSE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.27
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(B(O)O)cc2)cc1
InChIKey: RVLDJYQKQSYHLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.16
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(B(O)O)cc1
InChIKey: ZMAGOGCRJOYAIY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.18
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(B(O)O)cc1
InChIKey: BQLFUHYZTSOUID-XCVCLJGOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 301.54
Compound (SMILES): O=C(CCCCCc1ccccc1)Nc1ccc(B(O)O)cc1
InChIKey: ODKRRKUUJHNAOJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 311.19
Compound (SMILES): O=C(CCCCCCCc1ccccc1)Nc1ccc(B(O)O)cc1
InChIKey: NPCGDMHWXJMRRT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 339.24