lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2ccc(O)c(C(F)(F)F)c2)cc1
InChIKey: ISBRQZZVZNNMKS-WCWDXBQESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 422.39, ALogP 5.02, HBA 6, HBD 2, PSA 104.01, QED 0.56
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O
InChIKey: DZTGIRNXWSZBIM-QURGRASLSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD3 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.43, ALogP 3.89, HBA 7, HBD 3, PSA 130.03, QED 0.45
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(C)c1O
InChIKey: PJXWUXARDBIOKJ-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.46, ALogP 4.2, HBA 7, HBD 3, PSA 130.03, QED 0.44
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(Cl)c1O
InChIKey: NPQKWPKFRWMJFA-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 417.88, ALogP 4.55, HBA 7, HBD 3, PSA 130.03, QED 0.41
Compound (SMILES): COc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O
InChIKey: ZWOSMSLARGAJPG-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 399.43, ALogP 3.59, HBA 8, HBD 3, PSA 139.26, QED 0.43
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)nc(C)c1O
InChIKey: PZRYRGCGKZCRRU-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 383.43, ALogP 4.02, HBA 7, HBD 2, PSA 116.9, QED 0.65
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c(C)c1O
InChIKey: PRFAPNBSAKGDHK-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 397.46, ALogP 4.32, HBA 7, HBD 2, PSA 116.9, QED 0.62
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(O)c1O
InChIKey: UWZXCLGIJGVSCA-QZQOTICOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 384.42, ALogP 4.02, HBA 7, HBD 3, PSA 124.24, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2ccc(O)c(O)c2)cc1
InChIKey: CBORMFPBQPCDNJ-FMQUCBEESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.39, ALogP 3.71, HBA 7, HBD 3, PSA 124.24, QED 0.47
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc2)cc(C)c1O
InChIKey: WNCKBBYSIBZELD-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.89, ALogP 5.27, HBA 6, HBD 2, PSA 104.01, QED 0.55
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(Br)cn3)cc2)cc(C)c1O
InChIKey: HLZXDZBEEGLJKL-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 461.34, ALogP 5.38, HBA 6, HBD 2, PSA 104.01, QED 0.5
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(/N=N/c3cc(C)c(O)c(C)c3)cc2)nc1
InChIKey: DPZYMTMUTWSZOW-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.47, ALogP 4.63, HBA 7, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(/N=N/c3cc(C)c(O)c(C)c3)cc2)cc1
InChIKey: HFLAYZFLAUGYSL-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.48, ALogP 5.23, HBA 6, HBD 2, PSA 100.35, QED 0.54
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc(C)c1O
InChIKey: TXXXOOBUYYCCJA-OCEACIFDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 449.45, ALogP 6.24, HBA 5, HBD 2, PSA 91.12, QED 0.45
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C(N)=O)cc3)cc2)cc(C)c1O
InChIKey: VNVJHLJKSREUHH-WCWDXBQESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 424.48, ALogP 4.32, HBA 6, HBD 3, PSA 134.21, QED 0.51
Compound (SMILES): Cc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: ICMCSLDPMGONCF-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 278.36, ALogP 2.53, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Clc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: IGHXRKDKKKMZEO-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 298.77, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): CN(C)c1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: RAILHHVYJQPGHG-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.39, ALogP 2.43, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): Cc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: NICPAYDHPZEEMW-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 296.35, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): COc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: WMCQLMHGBWMGAH-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 312.34, ALogP 2.37, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): C(#Cc1cncc(OCC2CCC2)c1)c1ccccc1
InChIKey: IMFDMIVNQKDGNA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 263.34, ALogP 3.66, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): CCCNCCOc1cncc(C#Cc2ccccc2)c1
InChIKey: PUDDTQKAZMIOOP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.37, ALogP 2.86, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): C(#Cc1cncc(OC[C@H]2CCN2)c1)c1ccccc1
InChIKey: WPVQUWLESAWSRM-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 264.33, ALogP 2.22, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): CN1CC[C@H]1COc1cncc(C#Cc2ccccc2)c1
InChIKey: HCZDWLWWAVVIPY-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.36, ALogP 2.56, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): C(#Cc1cncc(OC[C@@H]2CCN2)c1)c1ccccc1
InChIKey: WPVQUWLESAWSRM-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR assessed as inhibition of nicotine-induced [86Rb+] efflux preincubated for 10 mins before nicotine exposure by cell-based liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 264.33, ALogP 2.22, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Fc1ccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: JJGHHIDGFGERGB-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1ccccc1C#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: QVWSFGUFLKUANW-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: CYQKWJWBZBKTDK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: VEPRZVRBPWNJOZ-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 300.31, ALogP 2.5, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): FC(F)(F)c1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: AIARDFWQNXMLKK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.32, ALogP 3.24, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(F)cc1c2=O
InChIKey: PNIGSYVPVQBQOJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Mixed type uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 284.22, ALogP 2.21, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): O=C1c2c(Cl)cccc2-n2c1nc1ccccc1c2=O
InChIKey: SXBMVQSPFHEBPB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): O=C1c2ccccc2N[C@H]2[C@H](O)c3cc(F)ccc3N12
InChIKey: BDLZXBGLTVZJBC-ZIAGYGMSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: Ki = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 270.26, ALogP 2.27, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(Cn3cc(-c4ccccc4)nn3)cc1c2=O
InChIKey: NESZVNPCJQRNKW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: Ki = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 423.41, ALogP 3.38, HBA 7, HBD 0, PSA 82.67, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ncccn2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: YDNYPKDLLNMZPJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 380.26, ALogP 4.25, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cncnc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: NDSORUPSARDZBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.26, ALogP 4.25, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): Cc1cc(-c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)ccn1
InChIKey: KUZUQSLQWYRGST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.3, ALogP 5.16, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: YMYLYYGGKKEUPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 460.4, ALogP 5.9, HBA 3, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): COc1cc(-c2ccnc(C)c2)ccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBKISNMTKAPFLS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 490.43, ALogP 5.9, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): C=Cc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: NIYDALVYCLIMEJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.41, ALogP 6.23, HBA 3, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: WAKFEUQVWCWZCS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 474.43, ALogP 6.15, HBA 3, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ITVVFGALQBNWTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 5 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 488.45, ALogP 6.54, HBA 3, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2)cc(C)c1O
InChIKey: STBJKDXYORRTEM-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.44, ALogP 4.76, HBA 6, HBD 2, PSA 104.01, QED 0.6
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc(C)c1O
InChIKey: PYVCDUXKORLXIT-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.45, ALogP 5.36, HBA 5, HBD 2, PSA 91.12, QED 0.57
Compound (SMILES): COc1cc(/N=N/c2cc(C)c(O)c(C)c2)ccc1S(=O)(=O)Nc1ccccn1
InChIKey: ZQLWHZAQJSYSRK-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 412.47, ALogP 4.63, HBA 7, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2cc(Cl)c(O)c(Cl)c2)cc1
InChIKey: GSVATAACOLMIIC-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 423.28, ALogP 5.31, HBA 6, HBD 2, PSA 104.01, QED 0.54
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(Br)c1O
InChIKey: KCSFRNPOIBUWHU-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.31, ALogP 5.07, HBA 6, HBD 2, PSA 104.01, QED 0.53
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(Cl)c1O
InChIKey: KBKXBABMPWUUOW-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.86, ALogP 4.97, HBA 6, HBD 2, PSA 104.01, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)O)cc1/N=N/c1cc(C)c(O)c(C)c1
InChIKey: JZUHAWDNVURDFI-ISLYRVAYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 334.4, ALogP 4.29, HBA 5, HBD 2, PSA 99.32, QED 0.65
Compound (SMILES): Cc1cc(/N=N/c2cccc(S(=O)(=O)Nc3ccccn3)c2)cc(C)c1O
InChIKey: AXNRGDLGWUFGKG-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 382.45, ALogP 4.62, HBA 6, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O
InChIKey: UPZISPNEBVCTRN-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 382.45, ALogP 4.62, HBA 6, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)NCc3ccc(C(F)(F)F)cc3)cc2)cc(C)c1O
InChIKey: QPYMAZFGGFQMJU-BYYHNAKLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.48, ALogP 5.92, HBA 5, HBD 2, PSA 91.12, QED 0.44
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)N(C)c3ccccn3)cc2)cc(C)c1O
InChIKey: BZNOQPWEFIWTQI-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.47, ALogP 4.64, HBA 6, HBD 1, PSA 95.22, QED 0.64
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc(C)c1O
InChIKey: JOBJAZOZNJODIF-OCEACIFDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 449.45, ALogP 6.24, HBA 5, HBD 2, PSA 91.12, QED 0.45
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3cc(Cl)ccn3)cc2)cc(C)c1O
InChIKey: NWRSZGDBXDGLBP-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.89, ALogP 5.27, HBA 6, HBD 2, PSA 104.01, QED 0.55
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cn3)cc2)cc(C)c1O
InChIKey: WJHLTPMNRRALNX-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.45, ALogP 4.32, HBA 7, HBD 3, PSA 141.31, QED 0.5
Compound (SMILES): COc1nn([C@@H](C)c2ccc(-c3ccccc3)cc2)c(=O)o1
InChIKey: FOBXOBRDWUCFFT-LBPRGKRZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 296.33, ALogP 3.12, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn([C@H](C)c2ccc(-c3ccccc3)cc2)c(=O)o1
InChIKey: FOBXOBRDWUCFFT-GFCCVEGCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.33, ALogP 3.12, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn([C@@H](C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: VIOUIMQQZZCOFQ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 0, PSA 60.5, QED 0.47
Compound (SMILES): COc1nn([C@H](C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: VIOUIMQQZZCOFQ-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 0, PSA 60.5, QED 0.47
Compound (SMILES): COc1nn(Cc2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: ZBCQHZORMUAUOD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 262.31, ALogP 2.09, HBA 5, HBD 0, PSA 57.26, QED 0.83
Compound (SMILES): COc1nn(Cc2ccc(-c3ccccc3)cc2)c(=O)o1
InChIKey: PZHGVPUUVVWCLI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 282.3, ALogP 2.56, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn(Cc2ccccc2Oc2ccccc2)c(=O)o1
InChIKey: PKLAGESPFPYDTK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.3, ALogP 2.69, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(Cc2cccc(Oc3ccccc3)c2)c(=O)o1
InChIKey: KAHIRZPOADQNDT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 298.3, ALogP 2.69, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(Cc2ccc(Oc3ccccc3)cc2)c(=O)o1
InChIKey: SANFQHYDLLLXLM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.3, ALogP 2.69, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: HEJHUWLBVJPWPZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.41, ALogP 4.36, HBA 6, HBD 0, PSA 60.5, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(Cc2ccc3ccccc3n2)CC1
InChIKey: XPXQDYITLQPCQP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 345.45, ALogP 4.72, HBA 2, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(N1CCC(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: CLSNATLUIXZPMV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL
Measurement: IC50 = 0.214 nM (pChEMBL 9.670000076293945)
Descriptors: MW 434.45, ALogP 3.25, HBA 8, HBD 0, PSA 87.94, QED 0.63
Compound (SMILES): COc1nn(C(C)c2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: UOGPGTWNUJZRGE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 276.34, ALogP 2.65, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): COc1nn(C(C)c2ccc(-c3ccccc3)cc2)c(=O)o1
InChIKey: FOBXOBRDWUCFFT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 296.33, ALogP 3.12, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn(C(C)c2cccc(-c3ccccc3)c2)c(=O)o1
InChIKey: CFSHEKUJLGNSOR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.33, ALogP 3.12, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn(C(C)c2ccc(Oc3ccccc3)cc2)c(=O)o1
InChIKey: ZRNLKAYHCWFJNL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 312.32, ALogP 3.25, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(C(C)c2cccc(Oc3ccccc3)c2)c(=O)o1
InChIKey: NZOZXQFMXHMJPP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 312.32, ALogP 3.25, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(C(C)c2ccccc2)c(=O)o1
InChIKey: NMXLXWREEUTJIT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 220.23, ALogP 1.45, HBA 5, HBD 0, PSA 57.26, QED 0.79
Compound (SMILES): COc1nn(C(C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: VIOUIMQQZZCOFQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat RBL2H3 cells assessed as blockade of [3H]-anandamide uptake incubated for 15 mins prior to [3H]-anandamide addition measured after 10 mins by scintillation spectroscopic analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 0, PSA 60.5, QED 0.47
Compound (SMILES): COc1nn([C@@H](C)c2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: UOGPGTWNUJZRGE-NSHDSACASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 276.34, ALogP 2.65, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): COC(=O)N1CCCCC12CCCC(O)(C#Cc1cccc(C)c1)C2
InChIKey: VRYXUAPULQXCIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 341.45, ALogP 3.64, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(F)c1)C2
InChIKey: BWMLEHOGRQOGBL-QLPKVWCKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 303.33, ALogP 2.3, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(Cl)c1)C2
InChIKey: YFYWYQJKZHSPEE-QLPKVWCKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 319.79, ALogP 2.82, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(OC)c1)C2
InChIKey: QTDNCWWHRMDXCC-HWWDLCQESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGlu5 receptor in Sprague-Dawley rat cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 315.37, ALogP 2.17, HBA 4, HBD 1, PSA 59, QED 0.81
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(OC(F)F)c1)C2
InChIKey: UBTOWYFKXVFQIF-UOIKSKOESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 351.35, ALogP 2.76, HBA 4, HBD 1, PSA 59, QED 0.83
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(C)c1)C2
InChIKey: YPSXMRXGWLRDPT-DZFIZOCASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 313.4, ALogP 2.86, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): Cc1cccc(C#C[C@]2(O)C[C@H]3CC[C@@H](C2)N3C(=O)N(C)C)c1
InChIKey: HHURHNQYUICLFV-DZFIZOCASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 312.41, ALogP 2.39, HBA 2, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: ARCIZOABLFAJAS-OUZZWEIQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 < 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 435.63, ALogP 5.39, HBA 3, HBD 0, PSA 39.19, QED 0.33
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(c2cccs2)CCCCCC1
InChIKey: HNKRLZPRTHVMQJ-IDPZRHLESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 453.67, ALogP 5.52, HBA 4, HBD 0, PSA 39.19, QED 0.31
Compound (SMILES): Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ccn1
InChIKey: QUAIUSNOIOELSW-XCCMJPSHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 < 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 449.66, ALogP 5.7, HBA 3, HBD 0, PSA 39.19, QED 0.3
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: CWLNEZMBCLXHJX-BRFPSQFKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 475.65, ALogP 6.14, HBA 4, HBD 0, PSA 52.33, QED 0.27
Compound (SMILES): NC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2
InChIKey: PQDTWVDWIUQDTF-MZXKRHHESA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 373.52, ALogP 2.85, HBA 3, HBD 1, PSA 69.39, QED 0.46
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccc(F)c1
InChIKey: ZRHXKKPEYUNNBL-JBXYENHNSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 467.61, ALogP 5.14, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccon1
InChIKey: DLNIEWCUZWKGNF-RPVZNCQLSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 < 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 440.56, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)no1
InChIKey: BDNNTVNLAANSTK-HZCURFCSSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 454.59, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.39
Compound (SMILES): O=c1[nH]c(CSc2nc3c(-c4ccc(S(F)(F)(F)(F)F)cc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: HSMZYVAQMZVTDJ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 528.87, ALogP 4.06, HBA 7, HBD 3, PSA 128.77, QED 0.26
Compound (SMILES): COc1nn([C@H](C)c2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: UOGPGTWNUJZRGE-LLVKDONJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 276.34, ALogP 2.65, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: HUFRGRVXHRXCPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.31, ALogP 0.08, HBA 7, HBD 2, PSA 150.22, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: LUVYZCJSINUZFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.33, ALogP -0.24, HBA 7, HBD 2, PSA 150.22, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: ZYVDSGFVZXBKLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.36, ALogP -0.2, HBA 7, HBD 2, PSA 150.22, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Cn2ccnc2[N+](=O)[O-])c1
InChIKey: QXMCVZVPPBSJEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 325.31, ALogP 0.08, HBA 7, HBD 2, PSA 150.22, QED 0.59
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DFYMFHTYDQHATF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 384.44, ALogP 0.73, HBA 7, HBD 3, PSA 145.18, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SCUSZWQZZOCWMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 398.47, ALogP 0.41, HBA 7, HBD 3, PSA 145.18, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DJCRWQDPBYNRKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 412.5, ALogP 0.45, HBA 7, HBD 3, PSA 145.18, QED 0.32
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: FCKVWBWGKRHXOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 384.44, ALogP 0.73, HBA 7, HBD 3, PSA 145.18, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O
InChIKey: AVSMSXHPIYIKIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 249.25, ALogP -1.11, HBA 6, HBD 2, PSA 133.15, QED 0.5
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOS(N)(=O)=O
InChIKey: PBAHHCUVLKOILA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 250.24, ALogP -0.68, HBA 7, HBD 1, PSA 130.35, QED 0.54
Compound (SMILES): NS(=O)(=O)NCCn1ccnc1[N+](=O)[O-]
InChIKey: QBYDXIGCRLBJTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 235.22, ALogP -1.42, HBA 6, HBD 2, PSA 133.15, QED 0.48
Compound (SMILES): CS(=O)(=O)NCCn1ccnc1[N+](=O)[O-]
InChIKey: KTMBNUUWVQMNEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.24, ALogP -0.66, HBA 6, HBD 1, PSA 107.13, QED 0.54
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNS(C)(=O)=O
InChIKey: YJPWUQZFBDDRPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.26, ALogP -0.35, HBA 6, HBD 1, PSA 107.13, QED 0.57