lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)C1=C(CC)NC(COCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KCUCPEWBDAFYOT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 694.88, ALogP 4.9, HBA 8, HBD 4, PSA 151.86, QED 0.09
Compound (SMILES): CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(N)=O)=C(COCCN)N1
InChIKey: NTTOSPBYGRNOJQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCCN)N1
InChIKey: GHMHLQOFXXKCPZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 680.85, ALogP 4.64, HBA 8, HBD 4, PSA 165.85, QED 0.1
Compound (SMILES): CCCn1c(=O)n2nc(-c3ccco3)nc2c2cc(Cl)ccc21
InChIKey: DCQBBFVVPPBJRT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 328.76, ALogP 3.37, HBA 6, HBD 0, PSA 65.33, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1)NO
InChIKey: XKIRBCHKTVYWEY-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.35, ALogP 2.9, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NO
InChIKey: IKLORKBSKYBOFG-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.35, ALogP 1.91, HBA 6, HBD 3, PSA 138.64, QED 0.31
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: HSZTUDYUKZUFKK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 576.7, ALogP 2.66, HBA 8, HBD 4, PSA 165.85, QED 0.16
Compound (SMILES): NC(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: TURPWZFZBYFPPS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.68, ALogP 4.04, HBA 3, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Cc1sc2ccc(Cl)cc2c1S(=O)(=O)Nc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: HLVPVEOVTOGVAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): Cc1ccc2cccc(O)c2n1
InChIKey: NBYLBWHHTUWMER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: OERJWHNFTHRHHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): CCNC(=O)C1=C(COCCN)NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KLHZZCXEMHQCHW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 694.88, ALogP 4.9, HBA 8, HBD 4, PSA 151.86, QED 0.09
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C(C)=N/NC(N)=O)o1
InChIKey: AFCQMXUQLBHIRF-VIZOYTHASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single S108T mutation
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.33, ALogP 2.19, HBA 6, HBD 2, PSA 106.92, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSOAYFNBOPBNFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.81, ALogP 4.18, HBA 6, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VYTOVCNIMJIGDL-FPNSYFSOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against metabotropic glutamate receptor 5 (mGluR5) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 3.06, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: DIIAIQCOHXBJHI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.53, ALogP 2.42, HBA 6, HBD 2, PSA 116.25, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: XXQMHYGLGPUUDQ-AWNIVKPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.46, ALogP 3.3, HBA 4, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)c1
InChIKey: ULRPDWFEDWSIRY-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 332.38, ALogP 2.31, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: PAOPWNUFHBHBRD-IZZDOVSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.38, ALogP 2.31, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1
InChIKey: LXRKTOCLXUHNEM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 557.63, ALogP 4.09, HBA 6, HBD 2, PSA 116.25, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZSIKBIFOAPITGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.32, ALogP 1.61, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: UDTWOBDYINGQOW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.37, ALogP 1.93, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CN3CCN(C)CC3)CC2C(=O)NO)cc1
InChIKey: QRDJMZMVDBUNNQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 517.61, ALogP 0.35, HBA 8, HBD 2, PSA 122.73, QED 0.42
Compound (SMILES): O[C@@H]1C[C@H]2CCCN(Cc3ccc(F)cc3)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: VYMHDKJVVMXTRF-MIRJVGOZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG (DuPont-NEN) as radioligand in the presence of (+)-pentazocine (100 nM)
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.59, ALogP 4.81, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): CCOc1ccc(C(=O)N2CC(C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)Cc3ccccc32)cc1
InChIKey: FMPSZEWYBZCYDN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.58, ALogP 2.82, HBA 7, HBD 2, PSA 125.48, QED 0.36
Compound (SMILES): CCN(CCCl)CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1
InChIKey: KXAHVZWNLQSGOP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Tested for ability to block the CD4-gp120 interaction measured by binding of [125I]sCD4 to gp120
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 357.88, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): C/C(=C\c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
InChIKey: RCHSCTGFXSOIJV-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 332.38, ALogP 2.4, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CCc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: VRQIPPKZDSCZIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 487.05, ALogP 4.88, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
InChIKey: SVPKNMBRVBMTLB-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by HPLC assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 227.05, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: VCKCQHDSLLCTDH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.56, ALogP 2.48, HBA 7, HBD 2, PSA 116.25, QED 0.42
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccc(N=C=S)cc1
InChIKey: GJRRIUVXFQLNIK-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory concentration against [3H]U-69593 binding at sites of kappa-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC(F)(F)F)N1
InChIKey: QJNQCJFRBTWUEL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 705.78, ALogP 5.85, HBA 7, HBD 3, PSA 139.83, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFSIFNLPOZYJPS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 4.22, HBA 4, HBD 2, PSA 92.5, QED 0.35
Compound (SMILES): CN(C(=O)Cc1ccccc1N=C=S)[C@H](CN1CCCC1)c1ccccc1
InChIKey: KESWGPUNXUMNMF-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory concentration against [3H]U-69593 binding at kappa-opioid receptor sites in guinea pig brain membrane
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 379.53, ALogP 4.26, HBA 4, HBD 0, PSA 35.91, QED 0.53
Compound (SMILES): O=C(O)c1cc(O)cc(O)c1
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CC3)CC2C(=O)NO)cc1
InChIKey: HDOJQDDADGGFGH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.5, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: BDCIRXKOEFOKIB-UAFMIMERSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG (DuPont-NEN) as radioligand in the presence of (+)-pentazocine (100 nM)
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 314.47, ALogP 2.76, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(N=C=S)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: HFZVNQMPSGSXHS-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory concentration against [3H]U-69593 binding at sites kappa-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.53, ALogP 4.26, HBA 4, HBD 0, PSA 35.91, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: UVHZSMZRZLPWTM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.93, ALogP 5.49, HBA 5, HBD 1, PSA 69.56, QED 0.41
Compound (SMILES): O[C@@H]1C[C@H]2CCCN(C/C=C/I)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: CBDLIWLUTNCDTQ-WMCIRHBQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG (DuPont-NEN) as radioligand in the presence of (+)-pentazocine (100 nM)
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 480.43, ALogP 4.42, HBA 3, HBD 1, PSA 26.71, QED 0.65
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: ZLOBLTFULLQWKZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 509.58, ALogP 2.74, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@@H]2C[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)C[C@H]21
InChIKey: IUJFZAIAEZRGHJ-VEYUFSJPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG (DuPont-NEN) as radioligand in the presence of (+)-pentazocine (100 nM)
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 418.58, ALogP 4.31, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CCCCC3)CC2C(=O)NO)cc1
InChIKey: XJFYJIMKKGZKGX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487.58, ALogP 2.69, HBA 6, HBD 2, PSA 116.25, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cc(F)ccc3C)CC2C(=O)NO)cc1
InChIKey: YPEMWYFQTIBRAB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.55, ALogP 2.87, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): CN(C(=O)Cc1cc(Cl)c(Cl)cc1N=C=S)[C@H](CN1CCCC1)c1ccccc1
InChIKey: NSJVYGCMDQRINS-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory concentration against [3H]U-69593 binding at sites of kappa-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VYDBTNADENXYSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse RAW264.7 cells by enzyme immunoassay
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 460.96, ALogP 5.2, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): O=C(NC1CCCC1)P(=O)(O)O
InChIKey: CYCCYWRSDZSMIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 193.14, ALogP 0.82, HBA 2, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): O=C(NC1CCC1)P(=O)(O)O
InChIKey: UILNVWQPBYOCJX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 179.11, ALogP 0.43, HBA 2, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): COc1cc(-c2ccccc2)nc2nc(C)ccc12
InChIKey: YCKHYNHAPZIJKJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.61, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Oc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: UYSLLPSTKAYJAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): Cn1ncnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: CLSRMUGSDHADPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CN1CCC(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncn(C)n5)cc34)CC2)C1=O
InChIKey: NLEVDCFBQNJLSW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamine receptor D1
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 500.62, ALogP 4.61, HBA 6, HBD 0, PSA 59.19, QED 0.39
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: CBFLLWSFCPBXDU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamine receptor D1
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): N[C@@H](CC1CCCCC1)C(=O)N1CCCC1
InChIKey: MGRBWAQKODFLLG-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 224.35, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SPHRCFFKJXRWLW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamine receptor D1
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 489.56, ALogP 3.59, HBA 8, HBD 0, PSA 81.31, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4cccnc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: AHIOIWMCDDMDRL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: SBMCXVUSNRZQAG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 676.81, ALogP 6.47, HBA 9, HBD 0, PSA 99.27, QED 0.14
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCC#N)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: FVDPLVKCBNWFME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 428.52, ALogP 4.66, HBA 6, HBD 0, PSA 62.67, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: KNLXBMUXNMBWBW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamine receptor D1
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.57, ALogP 4.2, HBA 7, HBD 0, PSA 68.42, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIKey: XLXSAKCOAKORKW-YBKDWAIYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ligand Binding Assay: As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 μM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1182.31
Compound (SMILES): CNC(=O)P(=O)(O)O
InChIKey: DKRGQDKOWKPDBY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 139.05, ALogP -0.5, HBA 2, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): CCCCNC(=O)P(=O)([O-])O.[Na+]
InChIKey: XZWWCSRZYGUJCH-UHFFFAOYSA-M
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 181.13, ALogP 0.67, HBA 2, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): Cc1ccc2c(Cl)cc(-c3ccccc3)nc2n1
InChIKey: CMSOCFLZPHQUAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.72, ALogP 4.26, HBA 2, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: YMAOXQVSFQEHJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): O=C(N1CCCCC1)P(=O)(O)O
InChIKey: LPCNDTNDDXIPDM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.14, ALogP 0.77, HBA 2, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): CCCCN(CCCC)C(=O)P(=O)(O)O
InChIKey: NEQAQLUTBGWNLE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 237.24, ALogP 2.19, HBA 2, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): COc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: WWOBOTABDQDBGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CCOc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: XFBOFPZZZNBLGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.4, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Oc3ccccc3)ccc12
InChIKey: SLZVBIPBLILWAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 314.34, ALogP 4.79, HBA 4, HBD 1, PSA 55.24, QED 0.59
Compound (SMILES): COC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccccc5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1
InChIKey: WYLMUYOKAITMJI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 744.89, ALogP 6.67, HBA 10, HBD 0, PSA 112.43, QED 0.1
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(F)cc3F)C2)cc(OC)c1OC
InChIKey: PVOZTVLKZYEWDB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 740.82, ALogP 7.3, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): Cn1ccnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: FFQNIRWMHOFXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-BLIZRMSTSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of Myosin light chain kinase 1 (MLCK1)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-XIFFEERXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for the antagonistic activity against Tachykinin receptor 2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): CCOCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: ADZSGFZICHOKOJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 668.84, ALogP 5.87, HBA 9, HBD 0, PSA 95.36, QED 0.12
Compound (SMILES): O=C(NC1CCCCCCC1)P(=O)(O)O
InChIKey: RDECIIJACWTCQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 235.22, ALogP 1.99, HBA 2, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): Cn1nnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: KZPAEJGLSCXYBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: WOYBCGRCOVCAFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CC(C)NC(=O)P(=O)(O)O
InChIKey: ZBIIKTYRXGHZSP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 167.1, ALogP 0.28, HBA 2, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): O=C(N1CCOCC1)P(=O)(O)O
InChIKey: XUDXDIFMUCLQQH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 195.11, ALogP -0.38, HBA 3, HBD 2, PSA 87.07, QED 0.56
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ncccc12
InChIKey: IPVMHKHKTQYJIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(F)ccc12
InChIKey: JYUCERXIHOMWBK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical membranes
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): O=C(NC1CCCCCC1)P(=O)(O)O
InChIKey: PZCAQCXIXVTXSS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.19, ALogP 1.6, HBA 2, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): O=C(NCC1CCCCC1)P(=O)(O)O
InChIKey: XBMRQHZMWARLEG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 221.19, ALogP 1.45, HBA 2, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: IVQOPWPGYZWSKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 484.58, ALogP 4.43, HBA 5, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: TZOUCQOJXCRYRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 484.58, ALogP 4.43, HBA 5, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): Cn1nncc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: VHHAXHJBNHCDMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CCn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: NEBSYJAENXRLFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.61, ALogP 4.25, HBA 6, HBD 1, PSA 71.22, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: DUTDDZFCPPOWFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: ZVIMMGQTBAKKGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical membranes
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.14, ALogP 3.76, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccccc3F)nc2n1
InChIKey: AXHXSGOIYWBQTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CC(C)c1ccccc1Nc1ncnc2c1ncn2[C@H]1OC(CO)C(O)C1O
InChIKey: AEIAQTQSFDKUPO-SRMCDNDASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Ligand Binding Assay: As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 μM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 385.42, ALogP 1.3, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): O=C(NC1CCCCC1)P(=O)(O)O
InChIKey: QQRCALUVCOFAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 207.17, ALogP 1.21, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccccc2)c1
InChIKey: HIMYFSLMYAONKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Competitive inhibition of Escherichia coli DHFR by Lineweaver-Burk plot analysis in presence of H2F
Measurement: Ki = 394.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.48, ALogP 3.44, HBA 5, HBD 2, PSA 80, QED 0.78
Compound (SMILES): CCn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: CJGRIFQTJRPEFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 501.61, ALogP 4.25, HBA 6, HBD 1, PSA 71.22, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIKey: DMWVGXGXHPOEPT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of Src in the presence of 50uM ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 373.41, ALogP 5.18, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): CCN(CC)C(=O)P(=O)(O)O
InChIKey: DCJBWQGCBUBISK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 181.13, ALogP 0.63, HBA 2, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): O=C(NC1CC1)P(=O)(O)O
InChIKey: XNEFJXZBPPJDHR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 165.09, ALogP 0.04, HBA 2, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): CCC(CC)NC(=O)P(=O)(O)O
InChIKey: NBDIMGROXSSYHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 195.16, ALogP 1.06, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CCC(C)NC(=O)P(=O)(O)O
InChIKey: FRMUISNHCCQMGM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 181.13, ALogP 0.67, HBA 2, HBD 3, PSA 86.63, QED 0.56
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: JNBVLGDICHLLTN-DZUOILHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: The compound was tested for its inhibitory activity against human cathepsin D
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 573.78, ALogP 2.31, HBA 6, HBD 5, PSA 139.87, QED 0.2
Compound (SMILES): C[C@H]1CN(CCc2ccc(Cl)c(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UOXOBPULBGPOLT-YCRPNKLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.34, ALogP 5.54, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cn1cnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: FGCMVLRDXLMALY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)cn1
InChIKey: BJICDRUQIDTHQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: ZIWFCOIGUNPHPM-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.41, ALogP 4.18, HBA 4, HBD 2, PSA 42.52, QED 0.79
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-JYFHCDHNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Inhibition of Corticoid 11-beta-hydroxylase cytochrome P450
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)C(N)=O
InChIKey: BISOEENGZHMDEO-RLXIHFJVSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction of dansylated lipid I formation using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence based analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 569.52, ALogP -4.57, HBA 13, HBD 7, PSA 253.76, QED 0.16