lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2c(nc(NCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: AZOBAHXRRSFLLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 313.32, ALogP 1.07, HBA 9, HBD 2, PSA 106.3, QED 0.53
Compound (SMILES): Cn1cc2c(nc(Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: CJWRBDJNYXSMRT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.67, ALogP 1.92, HBA 7, HBD 0, PSA 74.04, QED 0.5
Compound (SMILES): COc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: WUFBPJGJFPUPGG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.25, ALogP 1.28, HBA 8, HBD 0, PSA 83.27, QED 0.55
Compound (SMILES): CCOc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: OZYJGRKIQWQAKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.28, ALogP 1.67, HBA 8, HBD 0, PSA 83.27, QED 0.57
Compound (SMILES): CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: FTYHEDOZRJKKOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 269.27, ALogP 1.31, HBA 8, HBD 1, PSA 86.07, QED 0.59
Compound (SMILES): CCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: NXZGHFILRFRPJK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 283.3, ALogP 1.7, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: YWBHNABMSXRTSU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 297.32, ALogP 2.09, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC[C@H](C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-VIFPVBQESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC[C@@H](C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-SECBINFHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CCCCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: KXPAURVKWYPIKG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.38, ALogP 2.87, HBA 8, HBD 1, PSA 86.07, QED 0.55
Compound (SMILES): CCCCCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: YWPZJIRZKHAKDC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.43, ALogP 3.65, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): CCCCCCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: GABASWHARKDMCS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 4.04, HBA 8, HBD 1, PSA 86.07, QED 0.47
Compound (SMILES): CCCCC(CC)CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: BJSSATMJOLCJJW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 3.9, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): Cn1cc2c(nc(NC(C)(C)C(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: WPTOKWQRFFQUMX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 3.51, HBA 8, HBD 1, PSA 86.07, QED 0.61
Compound (SMILES): Cn1cc2c(nc(NC3CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: IJJOWBKNALLTCF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 295.31, ALogP 1.85, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OTZPDZBHTVRFPM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.33, ALogP 2.24, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQQIISWJBGUJTR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.36, ALogP 2.63, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: PCCALFXKADAFFG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.39, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: NNXMGTRINHPQFM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 351.41, ALogP 3.41, HBA 8, HBD 1, PSA 86.07, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC3CCCCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: HRFCOULEPPNWST-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 3.8, HBA 8, HBD 1, PSA 86.07, QED 0.59
Compound (SMILES): Cn1cc2c(nc(NCC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLXVXYVNPATIDD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 351.41, ALogP 3.26, HBA 8, HBD 1, PSA 86.07, QED 0.61
Compound (SMILES): Cn1cc2c(n1)[nH]c(=O)n1nc(-c3ccco3)nc21
InChIKey: PELKGAZYVDXWAR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.23, ALogP 0.56, HBA 7, HBD 1, PSA 94.01, QED 0.54
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12
InChIKey: GDRLBCZDGQFDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 555.44, ALogP 6.25, HBA 4, HBD 0, PSA 38.25, QED 0.2
Compound (SMILES): Ic1ccc(CCCN2CCC(COc3nc4ccccc4c4ccccc34)CC2)cc1
InChIKey: FIYNONZIAJOWEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 536.46, ALogP 6.72, HBA 3, HBD 0, PSA 25.36, QED 0.19
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
InChIKey: BIAZRDQNRJRCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.35, ALogP 4.89, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
InChIKey: UWMNAFXETUEZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.36, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of radioligand from human 5HT4R by Cerep protocol based assay
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4R expressed in HEK293T cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3cnccc23)CC1
InChIKey: KFMOMAKLQSWJAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4R expressed in HEK293T cells
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3cc(F)ccc23)CC1
InChIKey: FUAKKVJIUKYDQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ccc(F)cc23)CC1
InChIKey: WPBFAYSKYMRCFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ccccc23)CC1
InChIKey: ZCWQRYIDBDJTGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.46, ALogP 4.89, HBA 3, HBD 0, PSA 25.36, QED 0.62
Compound (SMILES): CCCN1CCC(COc2nc3ccc(C)cc3c3ccccc23)CC1
InChIKey: HBVNFFWOVCJCBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 348.49, ALogP 5.2, HBA 3, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): CCCN1CCC(COc2nc3ccc(OC)cc3c3ccccc23)CC1
InChIKey: UNTKPDCHLNXXQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3cc(OC)ccc3c3ccccc23)CC1
InChIKey: NCORZKZYAVSVRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3cc(C)ccc3c3ccccc23)CC1
InChIKey: DVJAHYHYWJWVFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.49, ALogP 5.2, HBA 3, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): CCCN1CCC(COc2nc3cc(F)ccc3c3ccccc23)CC1
InChIKey: DBUWXKOGBDPUGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4R expressed in HEK293T cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CCCN1CCC(COc2nc3c(C)cccc3c3ccccc23)CC1
InChIKey: MPUYRUOBAAPNAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 348.49, ALogP 5.2, HBA 3, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4R expressed in HEK293T cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4R expressed in HEK293T cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4R expressed in HEK293T cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3cccc(F)c23)CC1
InChIKey: ADONYAJEPBCRAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CCCC[C@@H](C(N)=O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
InChIKey: YTQSVRSKOFHGKH-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 637.78, ALogP 0.93, HBA 7, HBD 7, PSA 222.97, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(N)=O)C1=O
InChIKey: ULEAONYLHPWGFF-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 652.8, ALogP -0.14, HBA 8, HBD 8, PSA 248.99, QED 0.11
Compound (SMILES): CCCC[C@@H](C(N)=O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
InChIKey: ZGMMELMXTXTHBD-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 636.8, ALogP 0.74, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(N)=O)C1=O
InChIKey: RGAXFJCJARXKLB-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 651.81, ALogP -0.32, HBA 8, HBD 9, PSA 255.77, QED 0.07
Compound (SMILES): CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: BMDMUFZZAIYXAL-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 639.8, ALogP 1.04, HBA 7, HBD 7, PSA 222.97, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O
InChIKey: BSLACUCHGUNMHO-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 654.81, ALogP -0.02, HBA 8, HBD 8, PSA 248.99, QED 0.1
Compound (SMILES): CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: IEAIMVXZKTUXNA-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 638.81, ALogP 0.86, HBA 7, HBD 8, PSA 229.75, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O
InChIKey: HNWCOJUBQHCOIS-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 653.83, ALogP -0.2, HBA 8, HBD 9, PSA 255.77, QED 0.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: LFUXXORPCPSVPB-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 625.77, ALogP 0.7, HBA 7, HBD 8, PSA 231.76, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DFCGTTADNVLUFU-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 640.79, ALogP -0.36, HBA 8, HBD 9, PSA 257.78, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: KKWARMPHJUFXQB-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 624.79, ALogP 0.51, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(C(=O)C(=O)N3CCC(Cc4ccccc4)CC3)c[nH]c2c1
InChIKey: MMGIITPBYLMETN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex after 120 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.54, ALogP 3.2, HBA 4, HBD 2, PSA 99.34, QED 0.46
Compound (SMILES): CCCN1CNc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2C1
InChIKey: PLENCLDCTYRFDI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in rat after 2 to 3 days by patch clamp assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 352.87, ALogP 5.23, HBA 4, HBD 2, PSA 40.19, QED 0.67
Compound (SMILES): CCN(C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl)c1ccccc1C
InChIKey: RIIYXKLMJIARET-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 4886 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.28, ALogP 5.55, HBA 4, HBD 0, PSA 55.32, QED 0.56
Compound (SMILES): CN(C(=O)c1cnccc1Oc1cc(Cl)ccc1Cl)c1ccccc1Cl
InChIKey: PACRXZGHOQJNLH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.68, ALogP 6.11, HBA 3, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): O=C(c1cnccc1Oc1ccccc1)N1CCN(C2CC2)c2ccccc21
InChIKey: XMOWMTQPHWWPJS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 371.44, ALogP 4.5, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): O=C(c1cnccc1Oc1ccccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: PGFKZJYQQKOPSQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.89, ALogP 5.16, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): O=C(c1cnccc1Oc1cccc(Cl)c1)N1CCN(C2CC2)c2ccccc21
InChIKey: UMJJEAJBZJJYQD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.89, ALogP 5.16, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): COc1cccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: GMYIRAMSQWVPGP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.47, ALogP 4.51, HBA 5, HBD 0, PSA 54.9, QED 0.63
Compound (SMILES): COc1ccc(OC)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: XOAQFQRUIFCJCG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.49, ALogP 4.52, HBA 6, HBD 0, PSA 64.13, QED 0.57
Compound (SMILES): Cc1ccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1
InChIKey: IVICXKCESGCPLP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.47, ALogP 4.81, HBA 4, HBD 0, PSA 45.67, QED 0.65
Compound (SMILES): Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: JQULIQJSYPZQMA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 399.49, ALogP 5.12, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): O=C(c1cnccc1Oc1cc(Cl)c(Cl)cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: SLFOKMKKDLQLST-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.78, ALogP 6.46, HBA 4, HBD 0, PSA 45.67, QED 0.41
Compound (SMILES): Cc1cc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1C
InChIKey: ZQVTVBLIJQMUIL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 413.52, ALogP 5.43, HBA 4, HBD 0, PSA 45.67, QED 0.57
Compound (SMILES): Cc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: WLHPQSGIRLTJGX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 454.36, ALogP 6.12, HBA 4, HBD 0, PSA 45.67, QED 0.48
Compound (SMILES): CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: PVTBMUVMEDUPKW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 468.38, ALogP 6.37, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): O=C(c1cncnc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CCC2)c2ccccc21
InChIKey: LKFNUBBKEOVLFZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.35, ALogP 5.6, HBA 5, HBD 0, PSA 58.56, QED 0.51
Compound (SMILES): O=C(c1cncnc1Oc1cc(Cl)ccc1Cl)N1CCSc2ccccc21
InChIKey: BTGSXBIRMLXHTN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 418.31, ALogP 5.33, HBA 5, HBD 0, PSA 55.32, QED 0.58
Compound (SMILES): O=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: HHJXDGCDWSETDB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.28, ALogP 5.77, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): O=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCOc2ccccc21
InChIKey: UBWMCRNMTIYMMA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.25, ALogP 5.22, HBA 4, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): CCN1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: BBXCEBZWMOSRMC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 428.32, ALogP 5.67, HBA 4, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CCCN1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: KPYYZMLWXHSKDH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 442.35, ALogP 6.06, HBA 4, HBD 0, PSA 45.67, QED 0.48
Compound (SMILES): CC(C)N1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: QEXKLMHUBWUPMZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.35, ALogP 6.06, HBA 4, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): C=CCN1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: KQHRXHIZWNAAIR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 440.33, ALogP 5.83, HBA 4, HBD 0, PSA 45.67, QED 0.47
Compound (SMILES): O=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: GVSOSQXVSIDDOZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.33, ALogP 5.81, HBA 4, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): O=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CCC2)c2ccccc21
InChIKey: MTODFZWWDNJEKP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 454.36, ALogP 6.2, HBA 4, HBD 0, PSA 45.67, QED 0.47
Compound (SMILES): CN(C)c1ccccc1N(C)C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl
InChIKey: IULFHMMKRLZFHZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3711 nM (pChEMBL 5.429999828338623)
Descriptors: MW 417.3, ALogP 4.92, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl
InChIKey: PUIKEQABOOXLQY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 388.25, ALogP 5.16, HBA 4, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CN(C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl)c1ccccc1
InChIKey: GUQKBJDWDABDLZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3151 nM (pChEMBL 5.5)
Descriptors: MW 374.23, ALogP 4.85, HBA 4, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccccc1N(C)C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl
InChIKey: DWBDWTLBGPVCTD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.25, ALogP 4.86, HBA 5, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)c1cncnc1Oc1cc(Cl)ccc1Cl
InChIKey: NQNORXPLESHTHB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 5.14, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: AUSHPRSBIDTALC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.28, ALogP 5.77, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): O=C1COc2nccc(-c3ccccc3F)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZIXNJVGTAXRKAP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 484.37, ALogP 5.85, HBA 3, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): O=C(c1nccnc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: BVJGNHRLBSXPEY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 5422 nM (pChEMBL 5.269999980926514)
Descriptors: MW 400.27, ALogP 5.17, HBA 4, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): O=C(c1ncccc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: OEHSGBSQRKGCJQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.28, ALogP 5.77, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): O=C(c1ncncc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: RABLXUVJKZEGPQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3871 nM (pChEMBL 5.409999847412109)
Descriptors: MW 400.27, ALogP 5.17, HBA 4, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): O=C(c1cncnc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: FGKIZYHSOOCLGM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 400.27, ALogP 5.17, HBA 4, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): CCN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: FMSAUEPWQMHYRL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.31, ALogP 5.06, HBA 5, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): CCCN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: IZYGXPVQPRUSGM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.33, ALogP 5.45, HBA 5, HBD 0, PSA 58.56, QED 0.52
Compound (SMILES): CC(C)N1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: DRVQYSMKUKLERV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 443.33, ALogP 5.45, HBA 5, HBD 0, PSA 58.56, QED 0.54
Compound (SMILES): C=CCN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: DIUSLTNYHUZZEU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.32, ALogP 5.23, HBA 5, HBD 0, PSA 58.56, QED 0.51
Compound (SMILES): O=C(c1cncnc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: BSHORRBKTIOXHU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.32, ALogP 5.2, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): CCCCN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: UQBGTZFHMRHWLQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 457.36, ALogP 5.84, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): COc1ccc(CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIKey: TZRPLTHVBYHDBJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to recombinant human full-length C-terminal His-tagged HSP90alpha N-terminal domain (1 to 732 residues) expressed in Escherichia coli after 1 hr by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.43, ALogP 4.32, HBA 5, HBD 0, PSA 53.99, QED 0.71
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIKey: GUQCQOSQMZKFIE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 382.46, ALogP 4.88, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)c3)cc2)CC1
InChIKey: OZHSGHLFIJMSNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 440.47, ALogP 4.4, HBA 4, HBD 1, PSA 62.46, QED 0.66
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)nc1
InChIKey: YKYRALGUUUMXIK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 427.43, ALogP 3.46, HBA 5, HBD 2, PSA 84.14, QED 0.67
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: RVCDGNPKKGACSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in chinese hamster lung cells by IonWorks patch clamp electrophysiology assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.44, ALogP 4.06, HBA 4, HBD 2, PSA 71.25, QED 0.66
Compound (SMILES): Fc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: UOVGPFNJJWXQBV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): COc1ccc2cc1-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC=CCOC2
InChIKey: HGLAHGCWAJXFPU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Fc1cc2cc(c1)-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC=CCOC2
InChIKey: KJOZOAQMGSIFNM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): COc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: HLNMMXYNDBSAPI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as decrease in formation of dextrorphan from dextromethorphan substrate after 30 mins by LC-MS/MS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Fc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: KJWOPJDOKNDKSM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): C1=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)OCC1
InChIKey: UHIXWXSSDNZPPY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.43, ALogP 4.99, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): C1=CCOc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1
InChIKey: WVCWTIZSQNCNBU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 345.4, ALogP 4.6, HBA 5, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): COc1ccc2cc1COCC=CCCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: HQKBTTAFASOYDG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 389.46, ALogP 4.75, HBA 6, HBD 1, PSA 65.5, QED 0.61
Compound (SMILES): COc1ccc2cc1COCC=CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: WVSIOWNEXQMNSF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.43, ALogP 4.36, HBA 6, HBD 1, PSA 65.5, QED 0.64
Compound (SMILES): COc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: NVVRIZGTMNCPSN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.46, ALogP 4.5, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): Oc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: UVANEUUATLLBKA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 375.43, ALogP 4.2, HBA 6, HBD 2, PSA 76.5, QED 0.45