lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: RWGJWBPBDZOMCK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.5, ALogP 3.62, HBA 5, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)N=C1N
InChIKey: VQNCDPHEWAYVDD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.41, ALogP 3.5, HBA 5, HBD 1, PSA 77.15, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(F)c4)cc32)N=C1N
InChIKey: JFRILJOYQQJENP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 353.4, ALogP 3.04, HBA 4, HBD 1, PSA 67.92, QED 0.86
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(C4CCCCC4)cc32)N=C1N
InChIKey: BEGDFQNYAHOPGF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 341.46, ALogP 3.28, HBA 4, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4)cc32)N=C1N
InChIKey: IVIUBEQESHCKKY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 80.81, QED 0.87
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIKey: PKQGPMLILUJFKM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.84, ALogP 2.95, HBA 5, HBD 1, PSA 80.81, QED 0.84
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(C(F)(F)F)c4)cc32)N=C1N
InChIKey: KBLLATQOQMDKKW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.39, ALogP 3.31, HBA 5, HBD 1, PSA 80.81, QED 0.79
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: VHEAOFTYJBIZJK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.44, ALogP 2.66, HBA 5, HBD 1, PSA 80.81, QED 0.78
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4F)cc32)N=C1N
InChIKey: DHZIIPKFSBNMSF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.39, ALogP 2.43, HBA 5, HBD 1, PSA 80.81, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) using [3H]-SAM assessed as inhibition of dsDNA methylation after 1 hr by scintillation proximity assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(F)c4)cc32)N=C1N
InChIKey: VXJSSKWZJQSEGW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 354.39, ALogP 2.43, HBA 5, HBD 1, PSA 80.81, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: QVGLQSOIBUMPNK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.38, ALogP 1.69, HBA 6, HBD 1, PSA 93.7, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccns4)cc32)N=C1N
InChIKey: IEVIHEIDGYLQMX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.42, ALogP 2.35, HBA 6, HBD 1, PSA 80.81, QED 0.86
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccc4)cc32)N=C1N
InChIKey: QZWZVYCEECVWOE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 335.41, ALogP 2.9, HBA 4, HBD 1, PSA 67.92, QED 0.87
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIKey: MPQDZTDGJUCWQL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.85, ALogP 3.55, HBA 4, HBD 1, PSA 67.92, QED 0.84
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIKey: LASIJFPKQNWUQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 360.42, ALogP 2.77, HBA 5, HBD 1, PSA 91.71, QED 0.85
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: ZKJOZWMECIBIDN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)N=C1N
InChIKey: ZXOLJYUYPJRDLJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 404.3, ALogP 4.2, HBA 4, HBD 1, PSA 67.92, QED 0.77
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: LMVAIXZOTSBTQU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.42, ALogP 3.04, HBA 5, HBD 1, PSA 77.15, QED 0.86
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: CHEJNLZFCWFZMD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.42, ALogP 3.04, HBA 5, HBD 1, PSA 77.15, QED 0.86
Compound (SMILES): CCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIKey: NRZDWDWUMMFBOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 361.51, ALogP 4.56, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H]1CO
InChIKey: LOOHRKFZWCKLPQ-LNBJVWSJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 430.52, ALogP 4.44, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ORFKMZMTZBFHKM-UDCNLSRBSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 34760 nM (pChEMBL 4.460000038146973)
Descriptors: MW 594.13, ALogP 3.25, HBA 7, HBD 2, PSA 125.48, QED 0.48
Compound (SMILES): O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3CC3CCCO3)cc2N1
InChIKey: GQBKLJWUFCUBCH-RWEWTDSWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.5, ALogP 4.56, HBA 7, HBD 1, PSA 74.08, QED 0.57
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccccc1
InChIKey: KBXMRUCREHCPDM-BWLKTWDLSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 672.29, ALogP 6.07, HBA 7, HBD 2, PSA 108.41, QED 0.28
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O
InChIKey: RPNLMNYQLLWISV-QXXCKKGJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 740.32, ALogP 5.4, HBA 8, HBD 2, PSA 142.55, QED 0.3
Compound (SMILES): COc1ccc2[nH]c(C(=O)N/N=C/c3ccc(O)cc3O)cc2c1
InChIKey: KHJSVZOIVVERSC-GIJQJNRQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 325.32, ALogP 2.35, HBA 5, HBD 4, PSA 106.94, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1
InChIKey: SQGQLVSRILUHSV-IPMKNSEASA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 5347 nM (pChEMBL 5.269999980926514)
Descriptors: MW 412.47, ALogP 3.37, HBA 7, HBD 3, PSA 100.91, QED 0.57
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O
InChIKey: UNHQPQAZOJFQIT-CVBAWMJOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 756.77, ALogP 5.91, HBA 8, HBD 2, PSA 142.55, QED 0.27
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIKey: SOBVYBIBHGTREY-QXXCKKGJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 769.28, ALogP 7.12, HBA 7, HBD 3, PSA 137.51, QED 0.22
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1
InChIKey: RZNBRWZQSTXMIV-MRXNPFEDSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.56, ALogP 2.68, HBA 8, HBD 1, PSA 111.47, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2.Cl
InChIKey: UDKSNBMNKLDHNK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 712.84, ALogP 6.2, HBA 10, HBD 0, PSA 106.51, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant full length human NNMT measured for 30 mins by SAHH-coupled fluorescence assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3CC3CCCO3)cc2N1
InChIKey: GQBKLJWUFCUBCH-RWEWTDSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.5, ALogP 4.56, HBA 7, HBD 1, PSA 74.08, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(C(=O)N/N=C/c3ccc(O)cc3O)cc2c1
InChIKey: KHJSVZOIVVERSC-GIJQJNRQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.32, ALogP 2.35, HBA 5, HBD 4, PSA 106.94, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1
InChIKey: RZNBRWZQSTXMIV-MRXNPFEDSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as increase in binding of Alexa-488-labeled HDL particles to cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.56, ALogP 2.68, HBA 8, HBD 1, PSA 111.47, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of human recombinant DOT1L (1 to 420 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) using [3H]-SAM as substrate assessed as inhibition of nucleosome methylation incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3CC3CCCO3)cc2N1
InChIKey: GQBKLJWUFCUBCH-RWEWTDSWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.5, ALogP 4.56, HBA 7, HBD 1, PSA 74.08, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(C(=O)N/N=C/c3ccc(O)cc3O)cc2c1
InChIKey: KHJSVZOIVVERSC-GIJQJNRQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 325.32, ALogP 2.35, HBA 5, HBD 4, PSA 106.94, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1
InChIKey: RZNBRWZQSTXMIV-MRXNPFEDSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.56, ALogP 2.68, HBA 8, HBD 1, PSA 111.47, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using [3H]SAM after 1 hr by scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3CC3CCCO3)cc2N1
InChIKey: GQBKLJWUFCUBCH-RWEWTDSWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.5, ALogP 4.56, HBA 7, HBD 1, PSA 74.08, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(C(=O)N/N=C/c3ccc(O)cc3O)cc2c1
InChIKey: KHJSVZOIVVERSC-GIJQJNRQSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 49186 nM (pChEMBL 4.309999942779541)
Descriptors: MW 325.32, ALogP 2.35, HBA 5, HBD 4, PSA 106.94, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using [3H]SAM assessed as inhibition of biotinylated-H4 (1 to 24 amino acid residues) methylation after 1 hr by scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3CC3CCCO3)cc2N1
InChIKey: GQBKLJWUFCUBCH-RWEWTDSWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.5, ALogP 4.56, HBA 7, HBD 1, PSA 74.08, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(C(=O)N/N=C/c3ccc(O)cc3O)cc2c1
InChIKey: KHJSVZOIVVERSC-GIJQJNRQSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 20340 nM (pChEMBL 4.690000057220459)
Descriptors: MW 325.32, ALogP 2.35, HBA 5, HBD 4, PSA 106.94, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) using [3H]-SAM assessed as inhibition of dsDNA methylation after 1 hr by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3CC3CCCO3)cc2N1
InChIKey: GQBKLJWUFCUBCH-RWEWTDSWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.5, ALogP 4.56, HBA 7, HBD 1, PSA 74.08, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant full length human NNMT measured for 30 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3CC3CCCO3)cc2N1
InChIKey: GQBKLJWUFCUBCH-RWEWTDSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 473.5, ALogP 4.56, HBA 7, HBD 1, PSA 74.08, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 4155.8 nM (pChEMBL 5.380000114440918)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 928.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1294.7 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47