lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1
InChIKey: KBVFRXIGQQRMEF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 290.37, ALogP 3.7, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: WCQVAWSYBDYEEQ-AREMUKBSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human recombinant 15-lipoxygenase over-expressed in CHO cells
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 545.71, ALogP 4.34, HBA 5, HBD 2, PSA 90.56, QED 0.29
Compound (SMILES): CCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1nc(-c2cccs2)[nH]c1-c1ccc(OC)cc1
InChIKey: YCOQGGMZWKBBGI-UIDYPRJRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 597.78, ALogP 5.49, HBA 6, HBD 2, PSA 90.56, QED 0.23
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)C)cc1
InChIKey: KDBREDBLOZXWHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.41, ALogP 3.94, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): C=CC(=O)c1ccc(CCCCCC)cc1
InChIKey: IINHTEWASPUCMH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 216.32, ALogP 4.18, HBA 1, HBD 0, PSA 17.07, QED 0.38
Compound (SMILES): CCCC(=O)Nc1cccc2c1CCCC2
InChIKey: PEHCVQFCZRTAQG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 217.31, ALogP 3.3, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)C(=O)c1ccccc1OC
InChIKey: PYDAJROJMZJKFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)C(=O)c2ccc(OCC)cc2)cc1
InChIKey: MINRQLDDFIBLCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.34, ALogP 3.55, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YRKNWVLBLGRGRK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): Cc1cc(C)c(C(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIKey: WCDCASRNSNBIFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(C(=O)C1CCCCC1)C1CCCCC1
InChIKey: ZWDFMOMBVDVEHE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 222.33, ALogP 3.29, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=C1Cc2ccccc2C1=O
InChIKey: WFFZGYRTVIPBFN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 146.14, ALogP 0.99, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): O=C1C(=O)c2cccc3cccc1c23
InChIKey: AFPRJLBZLPBTPZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 182.18, ALogP 2.22, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): O=C1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23
InChIKey: HKNXJYVCBQHLBT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 272.17, ALogP 2.04, HBA 6, HBD 0, PSA 120.42, QED 0.47
Compound (SMILES): O=C1C(=O)N2CCCc3cccc1c32
InChIKey: KNEFHXSZIJKTPK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 187.2, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C1C(=O)c2cccc3c2N(CCC3)C1=O
InChIKey: LOGJHKARPDLIGK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 215.21, ALogP 0.73, HBA 3, HBD 0, PSA 54.45, QED 0.6
Compound (SMILES): O=C1C(=O)c2c3ccccc3cc3cccc1c23
InChIKey: YAIBDWAANBTYIA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 232.24, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.44
Compound (SMILES): O=C1C(=O)c2cccnc2-c2ncccc21
InChIKey: KCALAFIVPCAXJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 210.19, ALogP 1.52, HBA 4, HBD 0, PSA 59.92, QED 0.62
Compound (SMILES): O=C1C(=O)c2sccc2-c2ccsc21
InChIKey: MOUQKENTDKBOQJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 220.27, ALogP 2.86, HBA 4, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): O=C1C(=O)c2ccccc2CCc2ccccc21
InChIKey: FBFVXHNJGVOZPS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 236.27, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: ICKMASVVMCGZLR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 541.51, ALogP 4.73, HBA 3, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): O=C(CCc1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIKey: TUCHRHOVXUFQLY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 4.11, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)Nc1ccccc1C(=O)O
InChIKey: CAYOKBAXZPGNTO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 345.4, ALogP 4.62, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cn2)cc1)Nc1ccccc1C(=O)O
InChIKey: DBUJQGWODKTTNM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.39, ALogP 3.72, HBA 4, HBD 3, PSA 99.52, QED 0.62
Compound (SMILES): O=C(CCc1cnc(-c2ccc(O)cc2Cl)s1)Nc1ccccc1C(=O)O
InChIKey: OLXPXHFQDBIPDV-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.86, ALogP 4.44, HBA 5, HBD 3, PSA 99.52, QED 0.57
Compound (SMILES): Cc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIKey: JKDSYBSOELYDQY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 365.39, ALogP 3.16, HBA 5, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1ccccc1C(=O)O
InChIKey: GRGWIIOJSGTREV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]niacin from mouse GPR109A
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 353.33, ALogP 2.71, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): O=C(CCc1cnc(-c2ccc(O)cn2)s1)Nc1ccccc1C(=O)O
InChIKey: UCPLOJQSGKDIKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 369.4, ALogP 3.18, HBA 6, HBD 3, PSA 112.41, QED 0.62
Compound (SMILES): O=C(CCc1ncc(-c2ccc(O)cn2)s1)Nc1ccccc1C(=O)O
InChIKey: OEBJSJTWLHQHSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 369.4, ALogP 3.18, HBA 6, HBD 3, PSA 112.41, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)Nc1ccccc1C(=O)O
InChIKey: MUXOCPKISVWAGB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.32, ALogP 2.11, HBA 7, HBD 3, PSA 138.44, QED 0.61
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: IGQQDBCXUBUFTM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 395.84, ALogP 4.98, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): NNC(=O)Nc1n[nH]c(=S)s1
InChIKey: TWYZXRQRSYNTBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 191.24, ALogP 0.2, HBA 5, HBD 4, PSA 95.83, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)Nc1n[nH]c(=S)s1
InChIKey: KLJFSUKNUPWZKI-VZUCSPMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.35, ALogP 2.06, HBA 6, HBD 4, PSA 102.4, QED 0.4
Compound (SMILES): COc1cccc(/C=N/NC(=O)Nc2n[nH]c(=S)s2)c1
InChIKey: UYHORNAFBURWKB-WUXMJOGZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 309.38, ALogP 2.36, HBA 6, HBD 3, PSA 91.4, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)Nc1n[nH]c(=S)s1
InChIKey: TUIIAWLZJYEVCV-LFYBBSHMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 297.34, ALogP 2.5, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1n[nH]c(=S)s1
InChIKey: NOSDSQCIYODVMW-VZUCSPMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 324.35, ALogP 2.26, HBA 7, HBD 3, PSA 125.31, QED 0.34
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccccc1
InChIKey: JHHREGZEXSFYNR-NTUHNPAUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 293.38, ALogP 2.75, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
InChIKey: SEERZIQQUAZTOL-ANMDKAQQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 459.56, ALogP 4.88, HBA 5, HBD 3, PSA 99.88, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc(Br)cc1
InChIKey: VPIGZYKZWYUIHM-MKMNVTDBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.27, ALogP 3.51, HBA 5, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: FFTSFRVNCFVUPV-AWNIVKPZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.37, ALogP 2.65, HBA 7, HBD 3, PSA 125.31, QED 0.34
Compound (SMILES): O=C(NN=C(c1ccccc1)c1ccccc1)Nc1n[nH]c(=S)s1
InChIKey: YCZBGUSXFSSHGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.45, ALogP 3.77, HBA 5, HBD 3, PSA 82.17, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccnc1)Nc1n[nH]c(=S)s1
InChIKey: UJIPSGBPLWMFPA-VZUCSPMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 280.34, ALogP 1.75, HBA 6, HBD 3, PSA 95.06, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccco1)Nc1n[nH]c(=S)s1
InChIKey: IABTUCFZAWJELB-RUDMXATFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 13250 nM (pChEMBL 4.880000114440918)
Descriptors: MW 269.31, ALogP 1.95, HBA 6, HBD 3, PSA 95.31, QED 0.45
Compound (SMILES): CC(C)C/C=N/NC(=O)Nc1n[nH]c(=S)s1
InChIKey: PINOROQDJJEYIM-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 259.36, ALogP 2.35, HBA 5, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): O=C(N/N=C1\C(=O)Nc2ccccc21)Nc1n[nH]c(=S)s1
InChIKey: RNMWXHQLUATZEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 320.36, ALogP 1.68, HBA 6, HBD 4, PSA 111.27, QED 0.5
Compound (SMILES): O=C(N/N=C1\C(=O)Nc2ccc(Br)cc21)Nc1n[nH]c(=S)s1
InChIKey: QWOSHSULVITANU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.26, ALogP 2.44, HBA 6, HBD 4, PSA 111.27, QED 0.46
Compound (SMILES): O=C(N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21)Nc1n[nH]c(=S)s1
InChIKey: GGKRHRIXTQNXAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 365.36, ALogP 1.59, HBA 8, HBD 4, PSA 154.41, QED 0.37
Compound (SMILES): Cc1ccc2cccc(SCC(=O)N3CCOCC3)c2n1
InChIKey: LNLGZDQNKQAKRB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1400000 nM (pChEMBL 2.8540000915527344)
Descriptors: MW 302.4, ALogP 2.49, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Cc1ccc(SCC(=O)N2CCOCC2)cc1
InChIKey: ZTALQRPWNSLNHJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.35, ALogP 1.95, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1SCC(=O)N1CCOCC1
InChIKey: BPCHMUBDRHYFIM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 3700000 nM (pChEMBL 2.431999921798706)
Descriptors: MW 281.33, ALogP 1.34, HBA 4, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): Cc1ccc(SCC(=O)N2CC(C)OC(C)C2)cc1
InChIKey: LDLGJKBWGNYPLQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.41, ALogP 2.72, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: DLBMNRYKMGJMGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.28, ALogP 0.93, HBA 4, HBD 0, PSA 48, QED 0.8
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1F
InChIKey: CCRCAQOWXNGHOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.37, ALogP 2.32, HBA 4, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: ZVVXZCOLSNAVEP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 755000 nM (pChEMBL 3.119999885559082)
Descriptors: MW 311.38, ALogP 2.9, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(NC(C)=O)cc2)CC3)cc1
InChIKey: IOBGUEKYOXMMMZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 444.41, ALogP 4.06, HBA 5, HBD 1, PSA 76.46, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N(C)C)cc2)CC3)cc1
InChIKey: OJHOOIOSDPIZFU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 13400 nM (pChEMBL 4.873000144958496)
Descriptors: MW 430.43, ALogP 4.17, HBA 5, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N(C)C(C)=O)cc2)CC3)cc1
InChIKey: FDHXDGIWUSXLEQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity to rabbit F10a
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 433.47, ALogP 2.17, HBA 6, HBD 1, PSA 110.76, QED 0.66
Compound (SMILES): CCOc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: GDJNQCRCAFHDLJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 265.31, ALogP 1.32, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: BTDKTUBPVBEYGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.46, ALogP 2.03, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: OIKBKPMWVRBXOV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIKey: RALNLQYPLYWQRT-QURGRASLSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by stopped flow CO2 hydration assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 544.55, ALogP 2.06, HBA 10, HBD 5, PSA 242.95, QED 0.22
Compound (SMILES): Nc1nc(-c2nc3ccccc3[nH]2)cs1
InChIKey: QNFRWSFKMIBEFK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Brc1ccccc1Cn1c(-c2cscn2)nc2ccccc21
InChIKey: FVJPKLSAOOKJNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.27, ALogP 4.97, HBA 4, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): CSc1ccccc1NC(=O)Cn1c(-c2cscn2)nc2ccccc21
InChIKey: MKXADKWNFKWNQP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.5, ALogP 4.52, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12
InChIKey: VYVDAYMGVDTUOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.44, ALogP 3.74, HBA 4, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): COc1ccc(NC(C)c2ccccc2)cc1
InChIKey: QKBUMGWVDNFABU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 227.31, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Cc1ccc(NCc2ccccc2)cc1
InChIKey: KEVOWRWHMCBERP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 197.28, ALogP 3.61, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)Nc1nc2ccccc2s1
InChIKey: LAYDDMGCESDLDU-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.38, ALogP 3.49, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): COc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
InChIKey: BRTBLQKMUVXCPU-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.41, ALogP 3.5, HBA 5, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3cccnc3)sc2c1
InChIKey: FWDBQASAYPFFOM-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 362.44, ALogP 2.42, HBA 6, HBD 2, PSA 101.05, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3cccs3)sc2c1
InChIKey: SOBWOUGEQIBIEL-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 367.48, ALogP 3.08, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2)c(C)s1
InChIKey: IWORMWOSTFKLJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.43, ALogP 3.49, HBA 4, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CC(C(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1
InChIKey: JSTQBEJYZPIVJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at serotonin 5HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.44, ALogP 5.62, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(CCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: IDGMQHJPMVCZGQ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at adrenergic beta3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.47, ALogP 5.84, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc21
InChIKey: IIBSAKGKZGFYNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at serotonin 5HT2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.47, ALogP 6.21, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)CC2)CC1
InChIKey: GNXCXWYINLMYGG-JDCMOKTRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 610.24, ALogP 8.94, HBA 3, HBD 2, PSA 71.35, QED 0.19
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): COc1cccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)c1
InChIKey: VPYGLYRRXAUOPL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by IGEN assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 335.41, ALogP 2.82, HBA 5, HBD 1, PSA 70.14, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12
InChIKey: CCGWWGUXCYXFJW-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIKey: DBPMWRYLTBNCCE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.44, ALogP 1.75, HBA 6, HBD 1, PSA 104.83, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1
InChIKey: UBDCHKXSBGAGNJ-MFKMUULPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 232.33, ALogP 1.9, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@@H](N)CCCCN)cc1
InChIKey: HQZHIDQSFIHLEB-SKCDSABHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 545.58, ALogP 3.66, HBA 8, HBD 4, PSA 166.08, QED 0.23
Compound (SMILES): CN(C)CCC(Oc1ccccc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: GMAJNYRLILNPJN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 396.58, ALogP 5.01, HBA 4, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: PRLJSGHDMGISHB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.55, ALogP 3.92, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)cn4)ccc32)cc1
InChIKey: UCIGGFFPBMFKPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonistic activity at H3 receptor expressed in SK-NM-C cells assessed as forskolin stimulated cyclic AMP accumulation by functional assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4nc(CN5CCCCC5)cs4)ccc32)cc1
InChIKey: ISCCKNOQYHJXGM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonistic activity at H3 receptor expressed in SK-NM-C cells assessed as forskolin stimulated cyclic AMP accumulation by functional assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.69, ALogP 6.22, HBA 6, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1O
InChIKey: DOJGVPNUBHKCND-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 4.01, HBA 6, HBD 2, PSA 70.76, QED 0.69
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: WUXDFTYUVPKGCE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.31, HBA 6, HBD 1, PSA 59.76, QED 0.66
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC1CCCC1
InChIKey: JVRMWPFNOXAMFI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.54, ALogP 5.23, HBA 6, HBD 1, PSA 59.76, QED 0.56
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC(C)C
InChIKey: PEEULTQGCKYEQB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.53, ALogP 4.95, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: AQMDQWAARXFGOY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 395.5, ALogP 4.7, HBA 6, HBD 1, PSA 59.76, QED 0.6
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F
InChIKey: NYAIYQKWZFWRCU-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 4.44, HBA 5, HBD 1, PSA 50.53, QED 0.7
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl
InChIKey: JVCJWEYSNNCGKX-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 4.96, HBA 5, HBD 1, PSA 50.53, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C
InChIKey: INJANJCUJJBGTM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 365.48, ALogP 4.61, HBA 5, HBD 1, PSA 50.53, QED 0.69
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC
InChIKey: SYNXMLXHBZIEOT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.56, ALogP 2.96, HBA 8, HBD 2, PSA 119.92, QED 0.53
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N
InChIKey: OFGZKSUTEKHHAS-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.6, ALogP 2.93, HBA 9, HBD 3, PSA 145.94, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: LOBCDGHHHHGHFA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.36, ALogP 1.75, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: COQPVKMATNFNLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): CC(C)C1=N[C@H]2CC=C3CC4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: AICOOMRHRUFYCM-RAQALPRNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 484.73, ALogP 5.12, HBA 5, HBD 1, PSA 62.13, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OESBDSFYJMDRJY-BAYCTPFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 337.34, ALogP -1.36, HBA 10, HBD 4, PSA 134.78, QED 0.53
Compound (SMILES): COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: LQOCXPOKEPYGTJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human full length BACE1 expressed in HEK293 cells
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 323.4, ALogP 2.75, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTPYURSIXIVBEJ-IFMALSPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QVNUOJRVQDGJQW-XZOQPEGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 540.13, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: CGDZXLJGHVKVIE-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.53, ALogP 3.69, HBA 5, HBD 2, PSA 103.33, QED 0.47
Compound (SMILES): CC(C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO
InChIKey: FENKOJPRFYQGAG-ZRRPKQBOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 502.74, ALogP 3.8, HBA 5, HBD 3, PSA 89.87, QED 0.5
Compound (SMILES): CC1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: PFZGYKJSYVRLLH-HUASUHLISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 6116 nM (pChEMBL 5.210000038146973)
Descriptors: MW 456.67, ALogP 4.49, HBA 5, HBD 1, PSA 62.13, QED 0.62
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: UGJGWPDUYBCBOG-OAOQIFMYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: NSFFTMSKXQWKRS-JYEUPPAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CC(C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)C(C)(C)C)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: BQTQETQQERDQEX-ZDVKWCFPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 568.84, ALogP 6.72, HBA 6, HBD 0, PSA 68.2, QED 0.28
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1nc2ccccc2[nH]1
InChIKey: YEVARUSXZLMOCC-UKTHLTGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.8, ALogP 5.24, HBA 4, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2[nH]1
InChIKey: AHBIRSCEARQARK-RVDMUPIBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.35, ALogP 4.59, HBA 4, HBD 2, PSA 102.91, QED 0.52
Compound (SMILES): CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C
InChIKey: UQAHSQZJTMTZHV-NAPGQHCVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 470.7, ALogP 4.78, HBA 5, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIKey: SFXVFHUGPHQWAG-PDIVMOMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 3277 nM (pChEMBL 5.489999771118164)
Descriptors: MW 483.74, ALogP 4.53, HBA 5, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIKey: VWLHALGORHXQJY-MFZOBWRWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 4368 nM (pChEMBL 5.360000133514404)
Descriptors: MW 497.77, ALogP 4.92, HBA 5, HBD 2, PSA 64.93, QED 0.58
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CN1
InChIKey: UJEITHAGAPDLTG-JYEUPPAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 7351 nM (pChEMBL 5.130000114440918)
Descriptors: MW 497.77, ALogP 5.09, HBA 5, HBD 2, PSA 64.93, QED 0.53
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
InChIKey: RYBOXBBYCVOYNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl
InChIKey: DARWEDNPGILOPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human SST2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.91, ALogP 3.84, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55