lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
InChIKey: JVBGVXAXEZXWTE-MCUOQOIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture.
Measurement: IC50 = 0.0503 nM (pChEMBL 10.300000190734863)
Descriptors: MW 729.72, ALogP 7.78, HBA 6, HBD 2, PSA 130.08, QED 0.21
Compound (SMILES): COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)c(F)c3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
InChIKey: QGOICCMBEDDFCI-NXQGQTBASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 747.71, ALogP 7.92, HBA 6, HBD 2, PSA 130.08, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(F)c(F)c1
InChIKey: FZINKXKQKUDBDP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of fluorescent F4 peptide from MDM2 (1 to 125 residues) (unknown origin) expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.89, ALogP 4.55, HBA 3, HBD 3, PSA 102.5, QED 0.33
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4C)CC3)ccc2n1C
InChIKey: MENPQHDIPOYDSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 183.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 457.66, ALogP 5.62, HBA 4, HBD 0, PSA 20.64, QED 0.29
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccc(OC(=O)N(C)C)c5ncccc45)CC3)ccc2n1C
InChIKey: PXAIJXLXGTZZNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 196.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 581.76, ALogP 5.92, HBA 7, HBD 0, PSA 63.07, QED 0.16
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JIHVXAPKKMMRTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 429.61, ALogP 5.3, HBA 3, HBD 1, PSA 31.5, QED 0.35
Compound (SMILES): C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: PVAHNJQQAFBHBW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 415.58, ALogP 4.96, HBA 3, HBD 2, PSA 40.29, QED 0.36
Compound (SMILES): C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: RTYLHNDNHPELSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 417.6, ALogP 5.51, HBA 3, HBD 2, PSA 40.29, QED 0.32
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: NBAHQYYCUNANCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.55, ALogP 5.42, HBA 4, HBD 1, PSA 54.56, QED 0.37
Compound (SMILES): OCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JTXXBIULLCCIBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 378.52, ALogP 4.73, HBA 3, HBD 2, PSA 48.49, QED 0.56
Compound (SMILES): C#CCN(C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
InChIKey: JWUFDSSCTMPGLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.36, ALogP 2.36, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c2ccccc12
InChIKey: LWQKZNNGOSPTCG-ZBEGNZNMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to human Androgen receptor in African green monkey COS-7 cells measured by luciferase reporter assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 252.32, ALogP 2.67, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2C(C(=O)OCc3ccccc3)[C@@H]3C=C[C@H]2CC3)cc1
InChIKey: BBCJBLNADOAKDK-LAXGTINGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 133.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 439.53, ALogP 3.37, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2[C@H]3C=C[C@H](C3)[C@H]2C(=O)OCc2ccccc2)cc1
InChIKey: XIHQRHHJDDDMDV-GOVXWBHASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 111.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 425.51, ALogP 2.98, HBA 5, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC=CCC2C(=O)OCc2ccccc2)cc1
InChIKey: KNGRBMODSUDEEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 413.5, ALogP 3.13, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): CC1=CCC(C(=O)OCc2ccccc2)C(C(=O)NS(=O)(=O)c2ccc(C)cc2)C1
InChIKey: RYCGXWUSGIURLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 138.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.52, ALogP 3.52, HBA 5, HBD 1, PSA 89.54, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2[C@H](C(=O)OCc3ccccc3)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1
InChIKey: OSIVXUJCLKQDRM-ZQOWUTGHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 48.09 nM (pChEMBL 7.320000171661377)
Descriptors: MW 632.18, ALogP 5.62, HBA 5, HBD 1, PSA 89.54, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2[C@H](O)[C@@H]3O)cc1
InChIKey: VLGLEFSKOMYQAF-AQCRWYFXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 150.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.42, ALogP -0.12, HBA 6, HBD 4, PSA 141, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)O)cc1
InChIKey: YZQRTUXKCCIBHS-AJSWTNHPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 273.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 369.39, ALogP -0.51, HBA 6, HBD 4, PSA 141, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC(O)C(O)CC2C(=O)O)cc1
InChIKey: KACYOWJLTLADFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 357.38, ALogP -0.37, HBA 6, HBD 4, PSA 141, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC(C)(O)C(O)CC2C(=O)O)cc1
InChIKey: IGAUVYRDZRKQFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 122.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 371.41, ALogP 0.02, HBA 6, HBD 4, PSA 141, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)(Cl)[C@]2(Cl)[C@@](O)(Cl)[C@]3(O)Cl)cc1
InChIKey: ZLEQRQVNYJYEMC-GSDRPPDWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 using p-nitro-phenylacetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 576.07, ALogP 2.13, HBA 6, HBD 4, PSA 141, QED 0.4
Compound (SMILES): Nc1cccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)c1
InChIKey: VDYYZYAHNFWOPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 310.34, ALogP 3.27, HBA 6, HBD 4, PSA 101.88, QED 0.55
Compound (SMILES): COc1ccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)cc1
InChIKey: YHHDGRQPZAIHTE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): COc1cccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)c1
InChIKey: UYGJJCFYLNPFLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 34620 nM (pChEMBL 4.460000038146973)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1
InChIKey: YCNCAAGOHGWDJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 18330 nM (pChEMBL 4.739999771118164)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2ccccc2F)cc1
InChIKey: PLSPSQHMRALPIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1cccc(F)c1
InChIKey: KRTMUNBMEBTQHY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1ccc(F)cc1
InChIKey: UUJDPVZMABMNKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: ONCZLGJYRSLJLI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 11460 nM (pChEMBL 4.940000057220459)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: GXNAMQCHEBEFKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 22250 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: DCMJFSRYJJGBFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 24580 nM (pChEMBL 4.610000133514404)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OC1CSSC1)c1ccc(CCCCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: ZZQGXJVGZKQIGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 588.38, ALogP 7.09, HBA 6, HBD 0, PSA 52.6, QED 0.17
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: OEZSWEGTHWRRJV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 556.3, ALogP 5.73, HBA 6, HBD 0, PSA 52.6, QED 0.2
Compound (SMILES): CC(CCN1CCOCC1)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: XXKSMVQSCWXLCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 402.52, ALogP 3.08, HBA 6, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](C2CCCCCCC2)C1.Cl
InChIKey: CWRRYFQJPFAXJU-MKSBGGEFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.48, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](C2CCCCC2)C1.Cl
InChIKey: LHQSWMFACCZGMC-PHJLCXHGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 257.42, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](C2CCCCC2)C1.Cl
InChIKey: LHQSWMFACCZGMC-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 257.42, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2Br)C1.Cl
InChIKey: RVRNUZIXVNNJRF-CVLQQERVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2Br)C1.Cl
InChIKey: RVRNUZIXVNNJRF-SQQLFYIASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc([N+](=O)[O-])cc2)C1.Cl
InChIKey: VKOZMRDIOZTBHG-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 296.37, ALogP 3.6, HBA 3, HBD 0, PSA 46.38, QED 0.64
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(C(F)(F)F)cc2)C1.Cl
InChIKey: HWFFVVLUGHDJCD-PHJLCXHGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(C(F)(F)F)cc2)C1.Cl
InChIKey: HWFFVVLUGHDJCD-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Br)cc2)C1.Cl
InChIKey: ROOFHYUHTFZNGA-PHJLCXHGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(Br)cc2)C1.Cl
InChIKey: ROOFHYUHTFZNGA-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)cc2)C1.Cl
InChIKey: MFSGBRQDBKLDTH-PHJLCXHGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)cc2)C1.Cl
InChIKey: MFSGBRQDBKLDTH-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(F)cc2)C1.Cl
InChIKey: IICRMIVKDQNPPS-PHJLCXHGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(F)cc2)C1.Cl
InChIKey: IICRMIVKDQNPPS-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc([N+](=O)[O-])c2)C1.Cl
InChIKey: CTWRZGZBPQHOAG-PHJLCXHGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.37, ALogP 3.6, HBA 3, HBD 0, PSA 46.38, QED 0.64
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc([N+](=O)[O-])c2)C1.Cl
InChIKey: CTWRZGZBPQHOAG-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 3.6, HBA 3, HBD 0, PSA 46.38, QED 0.64
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(C(F)(F)F)c2)C1.Cl
InChIKey: XWPWHVHDNISFTB-PHJLCXHGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(C(F)(F)F)c2)C1.Cl
InChIKey: XWPWHVHDNISFTB-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 319.37, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(Br)c2)C1.Cl
InChIKey: KPIJYIQXRITGPQ-PHJLCXHGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(Br)c2)C1.Cl
InChIKey: KPIJYIQXRITGPQ-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.27, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(Cl)c2)C1.Cl
InChIKey: JSPLIYKYPDEKRF-PHJLCXHGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1.Cl
InChIKey: JSPLIYKYPDEKRF-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(F)c2)C1.Cl
InChIKey: LKOFCLAUSCRRSE-PHJLCXHGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(F)c2)C1.Cl
InChIKey: LKOFCLAUSCRRSE-AKXYIILFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 269.36, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2)C1
InChIKey: DXJUCAUQIHNOAF-WMZOPIPTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](C2CCCCCCC2)C1.Cl
InChIKey: CWRRYFQJPFAXJU-OVAHNPOGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 285.48, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(-c3ccccc3)c2)C1.Cl
InChIKey: HOAKRAGPAPUBMD-XYOGLKKJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(-c3ccccc3)c2)C1.Cl
InChIKey: HOAKRAGPAPUBMD-NOURSWRJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.47, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2Cl)C1.Cl
InChIKey: HZEWBMLAXFVPPT-SQQLFYIASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2Cl)C1.Cl
InChIKey: HZEWBMLAXFVPPT-CVLQQERVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 285.82, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@@H](N(C)C)Cc2ccccc21.Cl
InChIKey: IAHPKAZXFMDCHW-QSVLQNJRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 265.4, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccccc1[C@H]1C[C@H](N(C)C)Cc2ccccc21.Cl
InChIKey: IAHPKAZXFMDCHW-LJLRIERRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.4, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)n1cncn1
InChIKey: CBZRKCOWJVRBOY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig jejunum assessed as reduction in histamine-induced contractions
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 368.44, ALogP 4.33, HBA 4, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): CCOc1nn(-c2cccc(Oc3ccccc3)c2)c(=O)o1
InChIKey: OPUUTKNZIZBSCJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid after 10 mins by HPLC analysis
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 298.3, ALogP 3.02, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccccc3)ccc2O1
InChIKey: WIGIVTXBEGFBFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 258.3, ALogP 3.05, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: GHIJFCZGLTYXIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 272.33, ALogP 3.35, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: KJQMIFUJENBKJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 272.33, ALogP 3.35, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(F)cc3)ccc2O1
InChIKey: NCGKAGMVBQXLKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 276.29, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cccc(F)c3)ccc2O1
InChIKey: PFNBSTGWLHZTHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 276.29, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: FMINPLASJPAMDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 288.32, ALogP 3.06, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: SFIKCLMJXVFOCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.38, ALogP 3.83, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2O1
InChIKey: YXRGHVLDANHSPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 342.29, ALogP 3.95, HBA 4, HBD 0, PSA 52.6, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: VDNMSHYSRMVJFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 314.41, ALogP 4.34, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: OJUIXQIMWKZGGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 326.3, ALogP 4.07, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cccc(C(F)(F)F)c3)ccc2O1
InChIKey: FQHGEPUFTBCJNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 326.3, ALogP 4.07, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): COC(=O)c1cccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: ZJZJXWQUQRLVDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 316.33, ALogP 2.83, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2O1
InChIKey: DXUTYRZDAOPTCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 327.19, ALogP 4.35, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: ILKGEOVHANZEFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 201.25, ALogP 0.73, HBA 3, HBD 1, PSA 69.39, QED 0.78
Compound (SMILES): CCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: GWLVKQMJYAXAFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 215.27, ALogP 1.12, HBA 3, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): C=CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: OYORSBMGLVESSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 213.26, ALogP 0.9, HBA 3, HBD 1, PSA 69.39, QED 0.76
Compound (SMILES): C#CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: BWZTYHANPJYDDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 211.24, ALogP 0.35, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: AXTWZRIPELRWHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 263.32, ALogP 1.91, HBA 3, HBD 1, PSA 69.39, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: NPOOGORKMVRNHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 281.31, ALogP 2.05, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: FDNFXQNJWCRLJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 353.27, ALogP 2.61, HBA 3, HBD 1, PSA 69.39, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: CTOJDCKSBKGPMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 342.21, ALogP 2.68, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JVASHKXODRIAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 308.31, ALogP 1.82, HBA 5, HBD 1, PSA 112.53, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(OCCc2ccccc2)cc1
InChIKey: KCOWYSBKBBTXJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 277.34, ALogP 1.96, HBA 3, HBD 1, PSA 69.39, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(OCC#Cc2ccccc2)cc1
InChIKey: NTWRVCBMENIWMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 287.34, ALogP 1.76, HBA 3, HBD 1, PSA 69.39, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(OCC(c2ccccc2)c2ccccc2)cc1
InChIKey: SQRBDZHKOWRCJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 353.44, ALogP 3.54, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(OCCN2CCOCC2)cc1
InChIKey: WAKMPLDWYRISBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 286.35, ALogP 0.05, HBA 5, HBD 1, PSA 81.86, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCc3ccccc3)cc2s1
InChIKey: NKRUDBUTVFONMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 320.39, ALogP 2.52, HBA 5, HBD 1, PSA 82.28, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCC#Cc3ccccc3)cc2s1
InChIKey: HSDWUTHWFCNZSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 344.42, ALogP 2.37, HBA 5, HBD 1, PSA 82.28, QED 0.74
Compound (SMILES): C#CCN(CC#C)c1ccc(S(N)(=O)=O)cc1
InChIKey: BBQOSXJFQHQFIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 248.31, ALogP 0.41, HBA 3, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(F)(F)F
InChIKey: AHOWPOTYALGCNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA-9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 294.25, ALogP 0.79, HBA 3, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIKey: LQAREGHVTIHGAM-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 527.62, ALogP 6.54, HBA 5, HBD 2, PSA 97.99, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: BELFRIBEBKMJRQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 290.34, ALogP 1.26, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1
InChIKey: JITICTFBBGXLFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 1.31, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
InChIKey: PGPNFRLJMDWYPX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 308.33, ALogP 1.4, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)cc2)cc1
InChIKey: HDQXAFQPYXHOLD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.36, ALogP 1.45, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DNYFCUFOECQFGV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.43, ALogP 1.12, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: LRSKIZXPPAUVOM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 326.4, ALogP 1.44, HBA 4, HBD 2, PSA 106.33, QED 0.89
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: WZNHYKMKYGTCAW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.36, ALogP 1.27, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1
InChIKey: RPLQEGGEFLZVOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.37, ALogP 4.71, HBA 5, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(N3CCc4ccccc4C3)sc2Cl)cc1
InChIKey: SMUDPLMWQILIOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 6371 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.94, ALogP 4.5, HBA 5, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cc2c(c3ccccc13)OC1(N3CCOCC3)CCCCC21)c1ccccc1
InChIKey: HFLXQNRSNZOBAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 20090 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.59, ALogP 4.72, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC=c2ccccc2=C1c1c[nH]c2ccccc12
InChIKey: WRBAVGAVJBAXBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 16020 nM (pChEMBL 4.789999961853027)
Descriptors: MW 404.47, ALogP 2.95, HBA 2, HBD 1, PSA 53.17, QED 0.57
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12
InChIKey: PHEPNHJLUOMPKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 13020 nM (pChEMBL 4.880000114440918)
Descriptors: MW 442.57, ALogP 6.05, HBA 5, HBD 1, PSA 73.05, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12
InChIKey: GQPBLJYFQIORFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 386.48, ALogP 4.93, HBA 2, HBD 1, PSA 53.17, QED 0.54
Compound (SMILES): Brc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)C3CCC1
InChIKey: IWUMSIWXCHHAQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 12250 nM (pChEMBL 4.909999847412109)
Descriptors: MW 381.32, ALogP 5.3, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2\CCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIKey: NUBIAMYIRQBKRF-RELWKKBWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 4194 nM (pChEMBL 5.380000114440918)
Descriptors: MW 387.89, ALogP 4.15, HBA 3, HBD 2, PSA 74.32, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1nccc2ccccc12)c1ccc(Cl)cc1
InChIKey: PJAXTFKONQLGEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 17890 nM (pChEMBL 4.75)
Descriptors: MW 394.88, ALogP 5.36, HBA 3, HBD 1, PSA 59.06, QED 0.51