lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: FSUNPRNCIQNHCF-YTMVLYRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 469.59, ALogP 5.48, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: VOSDFYYUBRRDPZ-BDYUSTAISA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 472.55, ALogP 5.19, HBA 6, HBD 1, PSA 87.95, QED 0.39
Compound (SMILES): CN1c2ccc(OC(=O)NCc3ccccc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: GIMROWNJLOPMDK-XCZPVHLTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 441.58, ALogP 4.96, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CN1c2ccc(OC(=O)NCCc3ccccc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: GYECRVSSPZVULV-YTMVLYRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.6, ALogP 5, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)N(C)C
InChIKey: MBBPTMKXDHVDSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.55, ALogP 5.36, HBA 6, HBD 1, PSA 70.84, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)cc1C
InChIKey: JPVQJSNRDPPJID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 492.53, ALogP 5.02, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1cc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1
InChIKey: LFIZDKRIFIBADR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 511.63, ALogP 4.77, HBA 7, HBD 1, PSA 74.08, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)NCCCN(C)C
InChIKey: CCYLXRZCCYTEPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 563.65, ALogP 5.34, HBA 7, HBD 2, PSA 82.87, QED 0.25
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIKey: VFTBFRIDYNQADB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.53, ALogP 4.52, HBA 6, HBD 1, PSA 60.96, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1cccc([N+](=O)[O-])c1)Nc1ccccc1-3
InChIKey: GJCXYXVZACAMCV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.5, ALogP 4.12, HBA 8, HBD 1, PSA 104.1, QED 0.31
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3c(S(=O)(=O)c4ccc(CC)cc4)nnn3c3ccc(Cl)cc23)C1
InChIKey: PMTIMIVNFXXNQK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.03, ALogP 4.11, HBA 9, HBD 0, PSA 106.76, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C)CC2)c2cc(Cl)ccc23)cc1C
InChIKey: ZEVXIPJLYJUDCH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470, ALogP 4.62, HBA 7, HBD 0, PSA 80.46, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2cc(Cl)ccc23)cc1C
InChIKey: SSVJUEGVVUMQMV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499, ALogP 3.08, HBA 8, HBD 1, PSA 123.55, QED 0.46
Compound (SMILES): CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)CC1
InChIKey: OPBHFQKQEBTAKA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 528.03, ALogP 4.16, HBA 9, HBD 0, PSA 106.76, QED 0.36
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1Cc1ccccc1
InChIKey: MAOOLDXOCHBHKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 1436 nM (pChEMBL 5.840000152587891)
Descriptors: MW 527.11, ALogP 6.11, HBA 4, HBD 1, PSA 40.51, QED 0.27
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1CC1CCCCC1
InChIKey: KZWBOSLLKMNBLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 533.16, ALogP 6.64, HBA 4, HBD 1, PSA 40.51, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)[nH]c3C)CC2)c1C
InChIKey: OZHJLELZQHCGSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.6, ALogP 4.55, HBA 3, HBD 2, PSA 51.37, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C
InChIKey: NUHJBHFWIFYLHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 444.62, ALogP 4.56, HBA 4, HBD 1, PSA 40.51, QED 0.54
Compound (SMILES): CCN(c1cc(C(=O)Nc2ccc(O)cc2C)ncn1)C1CCCCC1
InChIKey: ZNFTXQFGUIKQQE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 3.9, HBA 5, HBD 2, PSA 78.35, QED 0.8
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: ZFOJVKYNXYNDCO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.49, ALogP 4.29, HBA 5, HBD 2, PSA 78.35, QED 0.73
Compound (SMILES): CCCN(CCC)c1cc(C(=O)Nc2ccc(O)cc2)ncn1
InChIKey: UWKRVWBQFLKJHP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 314.39, ALogP 3.06, HBA 5, HBD 2, PSA 78.35, QED 0.77
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
InChIKey: BGHQPXFERWTACA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 3.49, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): O=C(Nc1ccc(O)cc1F)c1cc(NC2CCCCC2)ncn1
InChIKey: JZXLMCFEWWWVCQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 330.36, ALogP 3.32, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): COC(=O)Nc1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIKey: SLWPPOJXOVDYRG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.41, ALogP 4.39, HBA 6, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3ncco3)s2)CC1
InChIKey: AKNZNOUVMDGJGW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 395.41, ALogP 4.86, HBA 6, HBD 0, PSA 51.39, QED 0.63
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3nnco3)s2)CC1
InChIKey: DMXFJXOYVJXHHZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.39, ALogP 4.26, HBA 7, HBD 0, PSA 64.28, QED 0.66
Compound (SMILES): CN1c2ccc(OC(=O)NC3CCCCC3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: SRVYFUQBPJZPMS-BDYUSTAISA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.6, ALogP 5.09, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN1c2ccc(OC(=O)NCC3CCCCC3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: OSMWANBXVVPETF-XCZPVHLTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 447.62, ALogP 5.34, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): O=C(O)Cc1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: DLFUUJGZDKWHQU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 420.92, ALogP 6.56, HBA 4, HBD 1, PSA 53.43, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: PONILUFZRIPFJP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 404.47, ALogP 6.05, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: NDFXSHIIGXVOKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 486.32, ALogP 4.25, HBA 9, HBD 4, PSA 160.57, QED 0.16
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2cccc(OC)c2)cc1
InChIKey: HGOPLFLDDUEUQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 324.34, ALogP 2.01, HBA 6, HBD 2, PSA 84.31, QED 0.82
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2cccnc2)cc1
InChIKey: IJGDAJQBJGDGGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccccc1[N+](=O)[O-])Nc1ccccc1-3
InChIKey: UIMMVGIRGHVRCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.5, ALogP 4.12, HBA 8, HBD 1, PSA 104.1, QED 0.31
Compound (SMILES): COc1ccccc1C1Nc2ccccc2-n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21
InChIKey: ITSUYDAMIKCGTI-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 464.53, ALogP 4.22, HBA 7, HBD 1, PSA 70.19, QED 0.43
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)C1
InChIKey: UXHQKCSNIPDLFV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.03, ALogP 4.16, HBA 9, HBD 0, PSA 106.76, QED 0.36
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: WXOSOGMXKLRJQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.88, ALogP 2.82, HBA 8, HBD 1, PSA 98.48, QED 0.48
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: CCWVZAJHYLMFGY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.91, ALogP 3.21, HBA 8, HBD 1, PSA 98.48, QED 0.45
Compound (SMILES): CC(C)CCN1Cc2cc(CC(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
InChIKey: DAWHMMINFGNTOI-NRFANRHFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 3 nM 1,25-(OH)2D3-induced transcriptional activation after 16 to 18 hrs by GAL4-dependent luciferase reporter gene assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 359.56, ALogP 4.68, HBA 3, HBD 2, PSA 58.36, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1CCc1ccc(Cl)c(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)C1
InChIKey: WNRJGWUXSJSETO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 488.39, ALogP 5.47, HBA 4, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: BVUXZTCWRGPZCS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.38, ALogP 4.94, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: JUYSXIYGRKHDAM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 426.88, ALogP 4.16, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: DDZCJKFKMNVESZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 442.88, ALogP 4.29, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: CVCPNOHIUOTCKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 458.65, ALogP 5.04, HBA 4, HBD 1, PSA 40.51, QED 0.48
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: FBBKGMWMRVADFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 472.68, ALogP 5.43, HBA 4, HBD 1, PSA 40.51, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(CC(C)C)c3C)CC2)c1C
InChIKey: NPPZKYSUKSUQHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 486.7, ALogP 5.68, HBA 4, HBD 1, PSA 40.51, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(N4CCCCC4)c3C)CC2)c1C
InChIKey: WKVATBBYNLTZNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 513.73, ALogP 5.14, HBA 5, HBD 1, PSA 43.75, QED 0.42
Compound (SMILES): O=C(Nc1ccc(O)cc1Cl)c1cc(NC2CCCCC2)ncn1
InChIKey: JCXGHZCWAHCYGY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 346.82, ALogP 3.83, HBA 5, HBD 3, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1ccc(O)cc1C(F)(F)F)c1cc(NC2CCCCC2)ncn1
InChIKey: TUFUABZMBAGRDK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.37, ALogP 4.2, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)c1cc(NC2CCCCC2)ncn1
InChIKey: PKLFLJGKAZIGNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.43, ALogP 3.01, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3ncon3)s2)CC1
InChIKey: ZRYYXKBNSUWNBG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.39, ALogP 4.26, HBA 7, HBD 0, PSA 64.28, QED 0.66
Compound (SMILES): Cc1nc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)no1
InChIKey: OYUCOYCEJWDVQK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 410.42, ALogP 4.57, HBA 7, HBD 0, PSA 64.28, QED 0.63
Compound (SMILES): OCc1nc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)no1
InChIKey: AEDMQUAPBVOJNN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.42, ALogP 3.75, HBA 8, HBD 1, PSA 84.51, QED 0.67
Compound (SMILES): O=C(O)Cc1sc(N(c2ccccc2)c2ccccc2)nc1-c1cccc(F)c1
InChIKey: WRTWKGBENCFREY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 404.47, ALogP 6.05, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C(O)Cc1sc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIKey: VMNKSOGBAMTBBS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 440.45, ALogP 6.32, HBA 4, HBD 1, PSA 53.43, QED 0.38
Compound (SMILES): COc1ccc(N(c2ccc(OC)cc2)c2nc(-c3cccc(F)c3)c(CC(=O)O)s2)cc1
InChIKey: YIOQGJGORVOHMD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 464.52, ALogP 6.06, HBA 6, HBD 1, PSA 71.89, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: VPQSNFVAMFFBOP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.56, ALogP 5.45, HBA 6, HBD 1, PSA 87.57, QED 0.38
Compound (SMILES): C[C@@H](Cc1ccc2c(c1)OCO2)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIKey: AFTWAHVWWPISSD-BJTUFNSYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 539.67, ALogP 4.96, HBA 5, HBD 0, PSA 45.25, QED 0.52
Compound (SMILES): C[C@@H](Cc1ccc2ocnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIKey: NVRFWMASOFUUJK-BJTUFNSYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 536.67, ALogP 5.37, HBA 5, HBD 0, PSA 52.82, QED 0.42
Compound (SMILES): C[C@@H](Cc1ccc2ncnn2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIKey: KUHJMKMRUIRJSL-BJTUFNSYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 536.67, ALogP 4.27, HBA 6, HBD 0, PSA 56.98, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc2nccnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIKey: ZUKSFLFVDPKYES-DAANFHMWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 547.69, ALogP 5.17, HBA 5, HBD 0, PSA 52.57, QED 0.43
Compound (SMILES): CCOc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1
InChIKey: MZEIROPEHDVJSM-DAANFHMWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 540.7, ALogP 5.02, HBA 5, HBD 0, PSA 48.91, QED 0.47
Compound (SMILES): CCNc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1
InChIKey: VHVPOXNMDWTTLR-DAANFHMWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 539.72, ALogP 5.06, HBA 5, HBD 1, PSA 51.71, QED 0.51
Compound (SMILES): Cn1cc(C2=C(c3c4n(c5ccccc35)CCN(C(N)=S)C4)C(=O)NC2=O)c2ccccc21
InChIKey: BTWNSUFXMWNHMU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 455.54, ALogP 2.76, HBA 5, HBD 2, PSA 85.29, QED 0.36
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccccc2OC)cc1
InChIKey: FKKPGORITVLHGJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 494.55, ALogP 4.23, HBA 8, HBD 1, PSA 79.42, QED 0.4
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccc4)CC2)c2cc(Cl)ccc23)cc1
InChIKey: VALYTMWWWNYYHX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 533.06, ALogP 4.65, HBA 8, HBD 0, PSA 83.7, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)CC1
InChIKey: CJPVCGKFHLRWHB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 563.08, ALogP 4.72, HBA 9, HBD 0, PSA 92.93, QED 0.3
Compound (SMILES): CC(C)=Cc1cc2c(cc1N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C2
InChIKey: VELGTNXAZBFHRD-NRFANRHFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 3 nM 1,25-(OH)2D3-induced transcriptional activation after 16 to 18 hrs by GAL4-dependent luciferase reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.54, ALogP 4.91, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: KMTLDHCLGFVLKS-HISZMDJWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 300 nM 1,25-(OH)2D3-induced transcriptional activation after 16 to 18 hrs by GAL4-dependent luciferase reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 547.78, ALogP 5.75, HBA 4, HBD 3, PSA 81, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Nc2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: GBTTZGWAWLULIV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 441.9, ALogP 4.24, HBA 5, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: JLEJUISXFAAYMY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 489.34, ALogP 4.38, HBA 5, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): O=C(Nc1cccc(C(=O)c2ccc(Cl)cc2)c1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: BALBNZIEZPXHTF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 454.89, ALogP 3.73, HBA 5, HBD 3, PSA 112.57, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2cccc(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: XDNBAFMOGNLWMC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 426.88, ALogP 4.16, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C
InChIKey: XXLRZXFIYXHDKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 524.68, ALogP 6.15, HBA 4, HBD 1, PSA 40.51, QED 0.28
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(Cc4ccccc4)c3C)CC2)c1C
InChIKey: CTOTVDSIFQCUNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 520.72, ALogP 6.07, HBA 4, HBD 1, PSA 40.51, QED 0.27
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(CC4CCCCC4)c3C)CC2)c1C
InChIKey: IXUUTRACMVUZJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.77, ALogP 6.6, HBA 4, HBD 1, PSA 40.51, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
InChIKey: OSXWBQNYKRPINE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.48, ALogP 2.85, HBA 6, HBD 3, PSA 113.08, QED 0.7
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
InChIKey: UUZYCNGFSOOOSO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.48, ALogP 2.43, HBA 6, HBD 3, PSA 127.07, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccccc4)[C@@H]2N3C)cc1
InChIKey: UDQQSHSNCLNDHJ-YTMVLYRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 455.6, ALogP 6.36, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: UNNLLMSJDOVFCG-SMCANUKXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.66, ALogP 6.79, HBA 4, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: PRBXNWSQINCCHE-YKKXUYLKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain membranes
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 760.94, ALogP 2.91, HBA 8, HBD 6, PSA 191.32, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
InChIKey: RADODKJLZRLHCQ-IWWWZYECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain membranes
Measurement: Ki = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 875.04, ALogP 1.14, HBA 10, HBD 8, PSA 249.52, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCCNC(=O)CN2Cc3[nH]c4ccccc4c3C[C@@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
InChIKey: AKDUVEMSLCHVHO-XCIZVNRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain membranes
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 953.11, ALogP 2.11, HBA 10, HBD 10, PSA 281.1, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCCNC(=O)CN2Cc3[nH]c4ccccc4c3C[C@H](NC(=O)[C@H](Cc3c(C)cc(O)cc3C)N(C)C)C2=O)C1=O)N(C)C
InChIKey: ZHNDXKIUBKYIAF-UZYAJYSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain membranes
Measurement: Ki = 101.2 nM (pChEMBL 7)
Descriptors: MW 1009.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccc(CNC(=O)CN3Cc4[nH]c5ccccc5c4C[C@@H](NC(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C3=O)cc2)C1=O
InChIKey: SKAMLVAKVPPZCM-MYIKROSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain membranes
Measurement: Ki = 360.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1029.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC/C=C/CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: QUUTWUNCRLZYFR-WDNYOLFRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain membranes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 815.03, ALogP 4.25, HBA 8, HBD 6, PSA 191.32, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN(CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: BBPYIFGRDIJHBN-DIGKZBRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain membranes
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1197.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCN(CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
InChIKey: PRNBTKYAMOLYOE-SULQXJCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain membranes
Measurement: Ki = 196.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1368.65