lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@]1(O)C[C@H]2[C@H]3[C@H](c4ccc(F)cc4)[C@@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CN3C(=O)[C@H]2C1
InChIKey: MBVUREUDPHNAAP-WVUHNOGNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 559.52, ALogP 6.49, HBA 3, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CC(C)O[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: PNISAWOKGCKONH-VNQPRFMTSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 254.33, ALogP 3.31, HBA 2, HBD 1, PSA 37.91, QED 0.91
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21
InChIKey: TWOLOZGQZKJZKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal His-tagged phosphorylated VEGFR2 preincubated for 120 mins in presence of ATP by AlphaScreen analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.38, ALogP 5.56, HBA 5, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: CYABHHRWQWJXOR-ZOGZNNMUSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 550.56, ALogP -2.01, HBA 11, HBD 7, PSA 196.27, QED 0.19
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: NTOUFSOFCXQMKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 4327 nM (pChEMBL 5.360000133514404)
Descriptors: MW 310.43, ALogP 4.8, HBA 5, HBD 1, PSA 61.07, QED 0.65
Compound (SMILES): CO/N=C1/C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIKey: IBXGJPAYWMFXSF-UEEONYLUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 3.73, HBA 5, HBD 2, PSA 91.23, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: QPLQDYDXYCUKKE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 394.41, ALogP 5.21, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: BFWRCRIDNKRGTD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 468.52, ALogP 6.44, HBA 3, HBD 2, PSA 58.14, QED 0.33
Compound (SMILES): CCCc1cc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc2c(C)n[nH]c12
InChIKey: FYXLHXKTNFICLL-QFIPXVFZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of myristoylated wild type AKT3 expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 5.32, HBA 4, HBD 3, PSA 92.61, QED 0.31
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc(I)c2)c2c(N)ncnc21
InChIKey: CVRIGUMSLGSWEZ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of myristoylated wild type AKT3 expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.26, ALogP 3.36, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(C)cc2)cc1
InChIKey: IMTZHKQCVJWSGI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.56, ALogP 3.06, HBA 6, HBD 2, PSA 117.17, QED 0.47
Compound (SMILES): COC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: DNXIUBYQOBCOCP-KMGUSPSJSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]iodotyrosyl from human SST4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.06, ALogP 3.55, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): COc1ccc(-c2ccncc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: VPIGGHQZYNIAQH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 469.51, ALogP 5.84, HBA 4, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): COc1ccc(-c2cncnc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: XBQOGUUBKKKKHI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 470.5, ALogP 5.23, HBA 5, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIKey: JDVGXAWXFUODNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.88, QED 0.72
Compound (SMILES): COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: DNXIUBYQOBCOCP-SRUILXRCSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]iodotyrosyl from human SST4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.06, ALogP 3.55, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): COc1ccc(-c2cncnc2)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: XBQOGUUBKKKKHI-DEOSSOPVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 470.5, ALogP 5.23, HBA 5, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O
InChIKey: ZCEACWHBZXPKIT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter by luciferase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 454.49, ALogP 6.14, HBA 3, HBD 3, PSA 69.14, QED 0.33
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O
InChIKey: IAXIHKJASWPASP-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by HPLC analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.44, ALogP 5.25, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1CC1C(=O)C=CC(=O)C13
InChIKey: HIGHIWUTLZSDIB-KPZMWQTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.34, ALogP 0.92, HBA 4, HBD 0, PSA 71.52, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2ccc(-c3ccccc3OC)cc2)cn1
InChIKey: QIEUMSLIZIBCSF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 372.43, ALogP 4.32, HBA 6, HBD 0, PSA 62.06, QED 0.52
Compound (SMILES): COC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: GAGMNMVDVIUYOH-HRZHTRQKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]iodotyrosyl from human SST4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.64, ALogP 2.94, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cccnc2)ccc1O
InChIKey: LIYOMQNHCSVUSQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.48, ALogP 5.53, HBA 4, HBD 3, PSA 82.03, QED 0.36
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cncnc2)ccc1O
InChIKey: PKIUGBYVCDETHU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.47, ALogP 4.93, HBA 5, HBD 3, PSA 94.92, QED 0.38
Compound (SMILES): COC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: GAGMNMVDVIUYOH-VDFIJDOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]iodotyrosyl from human SST4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.64, ALogP 2.94, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIKey: YROYMPDJQKBNTG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.43, ALogP 4.7, HBA 3, HBD 2, PSA 58.14, QED 0.65
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: NAKVZBYNDIOTLA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.42, ALogP 4.84, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: ZDULASPLGWWYKL-CYWWGENVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]iodotyrosyl from human SST4 receptor expressed in CHO cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 544.65, ALogP 3.66, HBA 7, HBD 3, PSA 112.27, QED 0.26
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIKey: NYAOFNPTQGNQKM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 438.88, ALogP 5.36, HBA 3, HBD 2, PSA 58.14, QED 0.56
Compound (SMILES): O=CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIKey: QAFDQEHMDFNLLT-LZDSYCOUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 283.33, ALogP 1.45, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): Cc1cc2cc(NC(=O)/C=C/c3cccc(Cl)c3)ccc2[nH]1
InChIKey: WAAKRUBTMODUFK-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 310.78, ALogP 4.78, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: ICMYUZJRKLEKDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.19, ALogP 5.04, HBA 1, HBD 2, PSA 44.89, QED 0.68
Compound (SMILES): COc1cccc(OC)c1SCCNCCOc1ccccc1OCc1ccccc1
InChIKey: IHLSYSUPBGFXLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.58, ALogP 5.04, HBA 6, HBD 1, PSA 48.95, QED 0.3
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccc[n+](C)c3)ccc2[nH]1.[Cl-]
InChIKey: SLBFLKQILMXOHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 39860 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.32, ALogP 2.55, HBA 1, HBD 2, PSA 48.77, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1ccc2c(c1)CC(=O)O2
InChIKey: LNAJHFBURMAQSH-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 280.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Oc1ccc2c(c1)CC(=O)O2
InChIKey: UBATUJVMRBXIHP-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.72, ALogP 3.42, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccnc2[nH]1)C(F)(F)F
InChIKey: WFIFLFARTXGDFP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1cccc(OC)c1CCCNCCOc1ccccc1OCc1ccccc1
InChIKey: YFWWJPOZWVDALE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.54, ALogP 4.88, HBA 5, HBD 1, PSA 48.95, QED 0.4
Compound (SMILES): COc1cccc(OC)c1[S+]([O-])CCNCCOc1ccccc1OCc1ccccc1
InChIKey: WGUPOYKGWRBZNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 455.58, ALogP 4.06, HBA 6, HBD 1, PSA 72.01, QED 0.31
Compound (SMILES): C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-QXAKKESOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.41, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1CN(CCC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: ZQHXSPSYXBMABX-XKDCRVNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(F)(F)F
InChIKey: HKLWSBIHHHYTLH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): CCOc1cccc(OCC)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: DZWBHIPIKLFYOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 58.18, QED 0.32
Compound (SMILES): COc1cccc([N+](=O)[O-])c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: LYVYZEAKTYROJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.48, ALogP 4.23, HBA 7, HBD 1, PSA 92.09, QED 0.24
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: HEYKDSRQXAECCF-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma LBD (unknown origin) assessed as increase in recruitment of coactivator peptide fluorescein-TRAP220/DRIP by TR-FRET assay
Measurement: EC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 517.78, ALogP 2.53, HBA 8, HBD 3, PSA 96.09, QED 0.35
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCC3)n2)c(F)c1
InChIKey: HZOQZBDSPKHUAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 45754 nM (pChEMBL 4.340000152587891)
Descriptors: MW 307.37, ALogP 4.82, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-PVAVHDDUSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as reduction in ASP+ substrate uptake by microplate reader based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(S(N)(=O)=O)cc3)cnc2n1
InChIKey: CSHPDJRLDWXEIZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.38, ALogP -0.16, HBA 9, HBD 4, PSA 175.79, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncccc2[nH]1)C(F)(F)F
InChIKey: LYFIFVUTEYRUOT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1cccc(Cl)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: WPQSKLTVRIUFBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 427.93, ALogP 4.98, HBA 5, HBD 1, PSA 48.95, QED 0.41
Compound (SMILES): COc1cccc(C)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: WPQJHJUCAXKHKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.51, ALogP 4.63, HBA 5, HBD 1, PSA 48.95, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: OMICYHDRQXQVRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 24154 nM (pChEMBL 4.619999885559082)
Descriptors: MW 316.39, ALogP 4.45, HBA 6, HBD 1, PSA 80.42, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: IOWSONKQJRODBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 4837 nM (pChEMBL 5.320000171661377)
Descriptors: MW 296.4, ALogP 4.41, HBA 5, HBD 1, PSA 61.07, QED 0.85
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(S(=O)(=O)O)cc3)cnc2n1
InChIKey: ZOAIIIMQIPTDLO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.36, ALogP 0.44, HBA 9, HBD 4, PSA 170, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2o1)C(F)(F)F
InChIKey: FJNNUNSQTYMTMN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.39, ALogP 5.18, HBA 4, HBD 1, PSA 55.49, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2s1)C(F)(F)F
InChIKey: ORHHWJMIJCSUTC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.46, ALogP 5.65, HBA 4, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): CCOc1ccccc1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: IZMYNAZDOKXFDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.51, ALogP 4.71, HBA 5, HBD 1, PSA 48.95, QED 0.42
Compound (SMILES): COc1ccccc1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: PAEDPQXLBJMTGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 393.48, ALogP 4.32, HBA 5, HBD 1, PSA 48.95, QED 0.46
Compound (SMILES): COc1cc(C2C=C(c3cccs3)Nc3ncnn32)cc(OC)c1OC
InChIKey: FUTFJVOKJBAOBP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.43, ALogP 3.42, HBA 8, HBD 1, PSA 70.43, QED 0.74
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: NALBVOJODAQHJY-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 45457 nM (pChEMBL 4.340000152587891)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(Cl)cc3Cl)cs2)CC1
InChIKey: QDVKHDBSNKGHDG-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 81485 nM (pChEMBL 4.090000152587891)
Descriptors: MW 354.31, ALogP 6.09, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)cnc2n1
InChIKey: KBKPMXIFQOBRNL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.55, ALogP 0.82, HBA 10, HBD 5, PSA 204.89, QED 0.23
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2c(O)cccc2C1
InChIKey: KLFRUTOTKKRLHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.67, ALogP 5.45, HBA 4, HBD 1, PSA 29.95, QED 0.48
Compound (SMILES): CS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIKey: YESYBWIRYWKZCG-MGDFUXISSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]iodotyrosyl from human SST3 receptor expressed in CHO cells
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 545.1, ALogP 3.88, HBA 7, HBD 3, PSA 103.04, QED 0.34
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ncccc21)C(F)(F)F
InChIKey: QFWHAFOCMOQSHC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.41, ALogP 4.85, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): Clc1cccc(Cl)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: PANUNJICXXHAIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 432.35, ALogP 5.62, HBA 4, HBD 1, PSA 39.72, QED 0.4
Compound (SMILES): Cc1cccc(C)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: BASQZMOJDHSJPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.51, ALogP 4.93, HBA 4, HBD 1, PSA 39.72, QED 0.47
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(F)cc3F)cs2)CC1
InChIKey: JPHCRZORRHYPFP-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 19496 nM (pChEMBL 4.710000038146973)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1
InChIKey: HXLYCLSIOLZRGB-CYVLTUHYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 8109 nM (pChEMBL 5.090000152587891)
Descriptors: MW 299.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1
InChIKey: GLRXORXHVZWQJB-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 5763 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cc3)cnc2n1
InChIKey: NUXDNXKKRSNKHH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 494.54, ALogP 1.42, HBA 10, HBD 5, PSA 199.1, QED 0.22
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SJSCUDHJQXKTQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 507.58, ALogP 0.84, HBA 10, HBD 4, PSA 196.1, QED 0.27
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CRCDRPXNSXPMAX-DDKRZIBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 535.65, ALogP 0.85, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccn2n1)C(F)(F)F
InChIKey: HGZWFFDLJPIVDH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.69, HBA 4, HBD 1, PSA 46.76, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): Oc1cccc(O)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: ADSQCTGZHJXUFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 395.46, ALogP 3.72, HBA 6, HBD 3, PSA 80.18, QED 0.43
Compound (SMILES): c1ccc(COc2ccccc2OCCNCCOc2ccccc2)cc1
InChIKey: MEUCRKVGHOJPJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.46, ALogP 4.31, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CCC[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: LQKQCQKZRUYZOI-SQWLQELKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 238.33, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.87
Compound (SMILES): c1ccc2c(c1)[C@H]1C[C@@]1(c1c[nH]cn1)C21CC1
InChIKey: FYLKUCQQWYKEOG-IUODEOHRSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 222.29, ALogP 2.88, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+].[Na+]
InChIKey: YCXDDPGRZKUGDG-UHFFFAOYSA-L
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1CCCCC1
InChIKey: LJUNPHMOGNFFOS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 247.29, ALogP 2.08, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Br.C#CCOC(=O)C1=CCCN(C)C1
InChIKey: LRPUAFALRBYLTA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 179.22, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCN(CCCl)Cc1ccccc1Br.Cl
InChIKey: NDDRNRRNYOULND-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.61, ALogP 3.51, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C[C@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1
InChIKey: VPVOXUSPXFPWBN-VKHMYHEASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 237.22, ALogP -1.2, HBA 7, HBD 4, PSA 133.46, QED 0.51
Compound (SMILES): CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl
InChIKey: PPWHTZKZQNXVAE-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 264.37, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: LKHRMULASXZCLG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.08, ALogP 2.66, HBA 2, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): Br.NC1CCc2cc(O)c(O)cc2C1
InChIKey: ZGHHIOBQEXZBAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): O=Nc1ccc2oc(=O)ccc2c1
InChIKey: HXTDAUGEZTYMGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 175.14, ALogP 2.19, HBA 4, HBD 0, PSA 59.64, QED 0.49
Compound (SMILES): Cl.NC1(C(=O)O)CC1
InChIKey: WTZRHZRMLYNBRM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 101.11, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): NC(=O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: BYGXICRJQZKUPA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 2.28, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: ATADHKWKHYVBTJ-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): COC(=O)C(C)(N)Cc1ccc(O)cc1.Cl
InChIKey: OOVDEPZODSXAMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.25, ALogP 0.83, HBA 4, HBD 2, PSA 72.55, QED 0.72
Compound (SMILES): CC[C@H]1[C@@H]2c3ccccc3C[C@]12c1c[nH]cn1
InChIKey: ARHWJJBPLJIHQP-AEGPPILISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 224.31, ALogP 3.03, HBA 1, HBD 1, PSA 28.68, QED 0.83
Compound (SMILES): CCC[C@H]1[C@@H]2c3ccccc3C[C@]12c1c[nH]cn1
InChIKey: PRXCUMHAHRIDJF-CWRNSKLLSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 238.33, ALogP 3.42, HBA 1, HBD 1, PSA 28.68, QED 0.87
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H]([C@@H]6COC(=O)C6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZTFGOPUOTATSAL-LZGKLYRASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 586.68, ALogP -1.44, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2
InChIKey: NETGEQWGGLFVRL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 275.3, ALogP 1.29, HBA 5, HBD 2, PSA 71.81, QED 0.88
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-OULXEKPRSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant LSD2 (22 to 822 aa) (unknown origin) expressed in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cl.Oc1noc2c1CCNC2
InChIKey: ZDZDSZQYRBZPNN-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): Br.CCCN(CCC)CCc1ccc(O)c(O)c1
InChIKey: QAXMCYJNFHCJFB-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.34, ALogP 2.76, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CC(N)c1cccc(Cl)c1Cl.Cl
InChIKey: FQTXPVLCCDQRHY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 190.07, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cl.Nc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: UYYPMQOFLJHJAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.64