lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnco1
InChIKey: SRGOKBDAYNCSOV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: DILDHNKDVHLEQB-XSSYPUMDSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 9190.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 288.39, ALogP 3.31, HBA 3, HBD 3, PSA 60.69, QED 0.64
Compound (SMILES): CN(C)Cc1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: WBZSSAWCKRYULA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 372.49, ALogP 2.8, HBA 6, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cnc[nH]5)cc43)sc2C(=O)N1
InChIKey: HBJZRQDTIYSMSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cn[nH]c5)cc43)sc2C(=O)N1
InChIKey: KKPQTTPNOXAYBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cn[nH]c5)cc43)nc2C1
InChIKey: FGYFHSJPCQLYOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 380.47, ALogP 4.22, HBA 6, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccn[nH]5)cc43)sc2C(=O)N1
InChIKey: XBYNTSRJEKQLDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c[nH]1
InChIKey: KLKZGMKQDCBAEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 395.49, ALogP 3.44, HBA 6, HBD 2, PSA 83.14, QED 0.69
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2ccccc2)c1
InChIKey: YUQMPIQVCSEXLM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.39, ALogP 3.97, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): COC(=O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: JKQNNHXFHZHSAS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncno1
InChIKey: ZZEHRRGWKDFITC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CC3
InChIKey: WQSHEPAFFTVLAP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.25, ALogP 2.66, HBA 1, HBD 2, PSA 44.47, QED 0.59
Compound (SMILES): BrC(c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: JTXUIHPHBAGZMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 347.26, ALogP 6.48, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): Cl.N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: UKCVAQGKEOJTSR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of ACTH-stimulated aldosterone production in rat adrenal tissue
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cn1ccnc1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: FUBTZUIWWYCJRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.49, ALogP 3.14, HBA 7, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: WGINENHXAFXAQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 395.49, ALogP 3.14, HBA 7, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIKey: DOXMXCDQRVNCQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 394.5, ALogP 4.23, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): COc1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)NC(C)(C)C2
InChIKey: OZAAVQWLEMGVJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.42, ALogP 2.75, HBA 6, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: SETXDASHBJZBLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 329.43, ALogP 3.05, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)no1
InChIKey: PCUUQIVCWXAMBS-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-c2noc(C(=O)CCCCCCc3ccccc3)n2)n1
InChIKey: GNGWRUQOAKCSHC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29
Compound (SMILES): O=C(O)c1cccc(-c2noc(C(=O)CCCCCCc3ccccc3)n2)n1
InChIKey: KCASPDHFMVGZIB-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4
InChIKey: AOMMPEGZDRAGRC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HCT cells assessed as loss of autophosphorylation of Aurora A
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.45, ALogP 4, HBA 2, HBD 2, PSA 64.78, QED 0.7
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(-c3ccc(F)cc3C)cn2)cn1
InChIKey: JTBHLQXMGZKKRH-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]vasopressin from human vasopressin V1b receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.4, ALogP 3.55, HBA 7, HBD 0, PSA 78.61, QED 0.54
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)OC2
InChIKey: OEIZZOMBDHTIGH-QUCQDJGISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to human CYP2D6 using bufuralol as substrate
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 420.48, ALogP 4.59, HBA 4, HBD 2, PSA 42.52, QED 0.74
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1C2c1ccccc1)CCCC3
InChIKey: FAMHVKGFXMORCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.5, ALogP 4.74, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CC1CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: OKTZOAOKSODUOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 252.34, ALogP 1.74, HBA 5, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CCCC1CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: AOSUHMQSUDRPGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 19790 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.39, ALogP 2.52, HBA 5, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(N3CCOCC3)sc21
InChIKey: PXHHIYYSNZMGJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 314.41, ALogP 2.89, HBA 5, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): O=C1CCCc2nc(N3CCOCC3)sc21
InChIKey: KMKJCACZZADDPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 16670 nM (pChEMBL 4.78000020980835)
Descriptors: MW 238.31, ALogP 1.5, HBA 5, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: YRBVTLBLPHIXQP-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncon1
InChIKey: YLPRJWHRSWGCQQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1noc(-c2ccccn2)n1
InChIKey: ZGRRWAAITBLGLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-c2nc(C(=O)CCCCCCc3ccccc3)no2)n1
InChIKey: INWPSDALYTZOAI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1C2c1ccc(F)cc1)CCCC3
InChIKey: PSKJUZDQNUFRGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 391.49, ALogP 4.88, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: YHCILCVEQLWROP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 387.53, ALogP 5.05, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: QTKZLZALZMVCJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 403.53, ALogP 4.75, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1C2c1ccncc1)CCCC3
InChIKey: IJHGVZXPADVHCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.49, ALogP 4.14, HBA 5, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): O=C1CC2(CCCC2)Cc2nc(N3CCOCC3)sc21
InChIKey: NUNXFCGNDBTKTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 16060 nM (pChEMBL 4.789999961853027)
Descriptors: MW 292.4, ALogP 2.67, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): O=C1CC2(CCCCC2)Cc2nc(N3CCOCC3)sc21
InChIKey: ZIOTVWCDRNZWHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 6259 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.43, ALogP 3.06, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCCCC3)nc2C1
InChIKey: HSTYHTJKNPQSPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 264.39, ALogP 3.29, HBA 4, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): COCCNc1nc2c(s1)C(=O)CC(C)(C)C2
InChIKey: MJSPOILSFQESHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 254.35, ALogP 2.36, HBA 5, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(-c3ccncc3)nc2C1
InChIKey: ZXTHGVQPYUJWIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 35730 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.35, ALogP 3.36, HBA 4, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3c3ccccc3)nc2C1
InChIKey: IYWGYXFIYMCKHV-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.46, ALogP 3.88, HBA 5, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3c3ccccc3)nc2C1
InChIKey: IYWGYXFIYMCKHV-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.46, ALogP 3.88, HBA 5, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): O=C(O)c1cccc(-c2nc(C(=O)CCCCCCc3ccccc3)no2)n1
InChIKey: PNJMLQZFPDAIFH-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nccs1
InChIKey: BBVVJTRLCDWSMU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.4, ALogP 4.52, HBA 3, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)s1
InChIKey: LZTBJOAFQKXUPP-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.49, ALogP 5.58, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2
InChIKey: BIASYWBGUYOWJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human cloned CA5A by stopped-flow CO2 hydration method
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.48, ALogP 2.76, HBA 5, HBD 1, PSA 103.53, QED 0.82
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
InChIKey: BYIJMJCEMYCATI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 396.81, ALogP 4.65, HBA 5, HBD 1, PSA 80.91, QED 0.53
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3ccccc3)nc2C1
InChIKey: MXZMBQXJWFWHNJ-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.49, ALogP 3.75, HBA 5, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3ccccc3)nc2C1
InChIKey: MXZMBQXJWFWHNJ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 2076 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.49, ALogP 3.75, HBA 5, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3cccc4ccccc34)nc2C1
InChIKey: ZVNRYRQQVKJSFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 406.55, ALogP 4.9, HBA 5, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3ccc4ccccc4c3)nc2C1
InChIKey: VEYMNDZFLDNZST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 1674 nM (pChEMBL 5.78000020980835)
Descriptors: MW 406.55, ALogP 4.9, HBA 5, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: UPQKAJYEZWCPJY-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 3506 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: RCMVHXAYSDWNBI-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: USUPIRYFHGUVOR-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 322.45, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: CANGVJKLFAPHJI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.52, ALogP 5.37, HBA 6, HBD 0, PSA 69.15, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: AJVTVLNTEBCHGT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 394.5, ALogP 5.28, HBA 5, HBD 1, PSA 80.15, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nncs1
InChIKey: QUVXRHLPGVMXRU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 274.39, ALogP 3.91, HBA 4, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)s1
InChIKey: PVCCIDZCPLBVCC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.48, ALogP 4.98, HBA 5, HBD 0, PSA 55.74, QED 0.4
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: VDQSLQKXLFUICN-PGXCWKBOSA-J
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by NOVOstar plate reader
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 510.4, ALogP 2.03, HBA 10, HBD 5, PSA 237.52, QED 0.15
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccco2)nc1N
InChIKey: BDULELAUBSFJFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as effect on CGS-21680-induced cAMP production
Measurement: Kd = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 251.25, ALogP 3.06, HBA 5, HBD 1, PSA 88.98, QED 0.76
Compound (SMILES): CC(C)(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
InChIKey: PKAIHLUGFFKSDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.88, ALogP 5.9, HBA 5, HBD 1, PSA 63.84, QED 0.43
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: UPQKAJYEZWCPJY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3c[nH]c4ncccc34)nc2C1
InChIKey: OJXSZLNOLWCHSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 396.52, ALogP 3.62, HBA 6, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3csc4ccccc34)nc2C1
InChIKey: VJRVFMBXYXSIMM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.58, ALogP 4.96, HBA 6, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CC1(C)CNC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: ZCCMLCRXWWFYEG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.54, ALogP 3.38, HBA 5, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1
InChIKey: FFWMVMYKTQEBAE-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 349.69, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COC(=O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: UYJNBRLVPVJXOT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.51, ALogP 4.76, HBA 7, HBD 0, PSA 82.04, QED 0.27
Compound (SMILES): O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: XAIQJURMPNPAKU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 4.67, HBA 6, HBD 1, PSA 93.04, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1cccnn1
InChIKey: DXGZKZUTNHLJNE-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 3.85, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ccc(-c2ccccn2)nn1
InChIKey: RGPISBFEINEBSB-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.45, ALogP 4.91, HBA 4, HBD 0, PSA 55.74, QED 0.41
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: IUUQWNJIQOXGIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by scintillation counting assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.77, ALogP 4.26, HBA 4, HBD 1, PSA 78.77, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HKUIBYDTKWHKJU-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.53, ALogP 3.88, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: CRTCCMARDBQOKA-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 428.53, ALogP 3.58, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): Fc1ccc(-c2noc(C[C@@H]3CCN(c4cnc5ccccc5c4)C3)n2)c(Cl)c1
InChIKey: AEKOYIYPZKHXPB-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 408.86, ALogP 5.15, HBA 5, HBD 0, PSA 55.05, QED 0.47
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccccc5c4)CC3)n2)c(Cl)c1
InChIKey: YKKVBHCDPMQIEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.86, ALogP 5.46, HBA 5, HBD 0, PSA 55.05, QED 0.45
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)CCC2
InChIKey: PRBFCWQZDUFTDN-GXBCDIMNSA-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 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 432.53, ALogP 5.43, HBA 3, HBD 2, PSA 33.29, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
InChIKey: OIJZGDHTGREJNF-UHGJSFDGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.56, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
InChIKey: OIJZGDHTGREJNF-JKIUYZKVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 431.56, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.5
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: WWKFGEWOWBTGQA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 4.7, HBA 6, HBD 0, PSA 82.04, QED 0.28
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: JTAZQINSUWGXJN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 4.61, HBA 5, HBD 1, PSA 93.04, QED 0.4
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DBVSPUURNDDMFE-OZBXUNDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mu opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on morphine-induced inhibition of electrically-stimulated contraction at 30 uM
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.54, ALogP 3.6, HBA 5, HBD 2, PSA 57.86, QED 0.64
Compound (SMILES): c1ccc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIKey: WFKQHFRAVGTTCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat brain cortex
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.55, ALogP 4, HBA 6, HBD 0, PSA 32.26, QED 0.48
Compound (SMILES): CCCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12
InChIKey: NNGNKQIKCOBEOX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.46, ALogP 3.84, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CCCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: KSJUTZNJZBBMIQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 299.4, ALogP 3.23, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): CCCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: WHTDIMVEICTJMU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.43, ALogP 3.23, HBA 6, HBD 3, PSA 102.84, QED 0.66
Compound (SMILES): CCCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12
InChIKey: JUCXEQYBGUEGFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.46, ALogP 3.24, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCCc1c(Sc2ccc(OC)c(OC)c2)[nH]c2nc(N)nc(N)c12
InChIKey: CSCHNUJFQPALMJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 359.46, ALogP 3.24, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: FNKVTCBFBILUAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 349.46, ALogP 4.38, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: RJSWFGJQETZYIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 409.48, ALogP 2.52, HBA 8, HBD 2, PSA 119.03, QED 0.52
Compound (SMILES): Cc1nc2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2n1C
InChIKey: BOSPJTDRCVFWMR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1nc2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc2n1C
InChIKey: FUUMHDABRAONFV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: HUGQKIWTNMQGCP-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 330.45, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: JTFGLXWULCGHRY-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 344.48, ALogP 2.87, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: BYZZRTNQROTLCL-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 358.51, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@@H]1CCNC1
InChIKey: HUGQKIWTNMQGCP-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 330.45, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): c1ccc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1
InChIKey: AHNRDNGNUMIWLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat brain cortex
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 354.48, ALogP 3.53, HBA 6, HBD 0, PSA 45.4, QED 0.5
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
InChIKey: ZKSLFHXTWGEITF-JIORRVSTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition Assay: Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limited to the determination of the half maximal (50%) inhibitory concentration (IC) of a substance (i.e., 50% IC, or IC50), the binding affinity of the inhibitor (i.e., Ki), and/or the half maximal effective concentration (EC50) of the inhibitor for ACAT1 as compared to ACAT2. See, e.g., Lada, et al. (2004) J. Lipid Res. 45:378-386 and U.S. Pat. No. 5,968,749. ACAT1 and ACAT2 proteins that can be employed in such assays are well-known in the art and set forth, e.g., in GENBANK Accession Nos. NP-000010 (human ACAT1) and NP-005882 (human ACAT2). See also U.S. Pat. No. 5,834,283.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: HBALEKSMZCEUCV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 349.46, ALogP 4.38, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1
InChIKey: GCLLSWDNUPEMDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2
InChIKey: ICJHKBYQTSPGFA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 328.42, ALogP 4.04, HBA 5, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1
InChIKey: TUOXXRMLFZBSTB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in pooled human liver microsome
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): COC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: JTVKAFWSBOMWKU-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 310.4, ALogP 3.28, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: OLINBEUJWKQKCV-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 358.51, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: WSUKOKAEFHVCAH-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 359.5, ALogP 2.32, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
InChIKey: XHBVYDAKJHETMP-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin) by radioisotopic assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 399.5, ALogP 4.32, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-QVZGIDAOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition Assay: Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limited to the determination of the half maximal (50%) inhibitory concentration (IC) of a substance (i.e., 50% IC, or IC50), the binding affinity of the inhibitor (i.e., Ki), and/or the half maximal effective concentration (EC50) of the inhibitor for ACAT1 as compared to ACAT2. See, e.g., Lada, et al. (2004) J. Lipid Res. 45:378-386 and U.S. Pat. No. 5,968,749. ACAT1 and ACAT2 proteins that can be employed in such assays are well-known in the art and set forth, e.g., in GENBANK Accession Nos. NP-000010 (human ACAT1) and NP-005882 (human ACAT2). See also U.S. Pat. No. 5,834,283.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1
InChIKey: QBTVHTFUCQFARG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.85, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1
InChIKey: UEXJSXOCLTUFMK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.44, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1
InChIKey: IGBVONNIYTWQQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 301.4, ALogP 3.44, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CCOC(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: UYSHSCPIMATHOZ-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 340.42, ALogP 3.8, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
InChIKey: SAMBWAJRKKEEOR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): c1cnc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIKey: PEPMTRGKCCXQQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat brain cortex
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 371.54, ALogP 3.39, HBA 7, HBD 0, PSA 45.15, QED 0.49
Compound (SMILES): NCCc1ccc(Br)cc1
InChIKey: ZSZCXAOQVBEPME-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gq-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 200.08, ALogP 1.95, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CC1=CC2C(=O)c3cccc(O)c3C(=O)C2C(O)=C1
InChIKey: RJOOIZGQOJJWMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.26, ALogP 2.41, HBA 4, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): CC(C)c1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: SULGHFJHAIXEEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 368.29, ALogP 4.7, HBA 5, HBD 3, PSA 93.61, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Sc1[nH]c2nc(N)nc(N)c2c1C(C)C
InChIKey: BTJJARTUWGTJNI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.46, ALogP 4.01, HBA 5, HBD 3, PSA 93.61, QED 0.68