lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC1CN(c2ccc(C#N)cc2)C(=O)O1
InChIKey: JSSJBBXTMPPJTP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 272.35, ALogP 3.85, HBA 3, HBD 0, PSA 53.33, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: NEWJJWLCFFPYAA-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.64, ALogP 7.25, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: KQHUNKWLYGBOGY-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 6.5, HBA 4, HBD 2, PSA 99.42, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: QWCPLYYGSMWKHF-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.58, ALogP 6.86, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: VPHANUYHALYOJJ-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.66, ALogP 7.2, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1
InChIKey: FFHKPZZJXFWRFF-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.54, ALogP 5.21, HBA 4, HBD 2, PSA 67.15, QED 0.23
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C)C1
InChIKey: RQNHKLGJJUHCQN-YAOQVBECSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.55, ALogP 4.23, HBA 5, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(Cc3ccccc3)c2C)C1
InChIKey: SQQLRUQGUJKQAM-DKUDOZJNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.58, ALogP 4.62, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1Cc1ccccc1
InChIKey: XUADSMRILXQYKS-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.55, ALogP 3.3, HBA 6, HBD 2, PSA 79.62, QED 0.32
Compound (SMILES): CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIKey: UNRCMCRRFYFGFX-TYPNBTCFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.4, ALogP 0.74, HBA 3, HBD 3, PSA 94.4, QED 0.64
Compound (SMILES): O=C(CCO[N+](=O)[O-])OCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: VOGZJGHJCDRRIM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of aldose reductase from calf lense by AR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.33, ALogP 2.64, HBA 9, HBD 1, PSA 138.34, QED 0.26
Compound (SMILES): O=C(CCCCO[N+](=O)[O-])OCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: PNBZBNLSOIJVIP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of aldose reductase from calf lense by AR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.38, ALogP 3.42, HBA 9, HBD 1, PSA 138.34, QED 0.17
Compound (SMILES): CC(=O)c1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: ZVEYLHVRYMGPSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: JETXRGKNZYUPEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): CC[C@@H](CNCc1ccc(Cl)cc1)[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: NIEFTOQZOCLENX-CWRNSKLLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methyl-histamine from human histamine H3 receptor expressed in human HEK293-EBNA cells
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 303.84, ALogP 3.98, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): CC[C@H](CNCc1ccc(Cl)cc1)[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: NIEFTOQZOCLENX-VNQPRFMTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methyl-histamine from human histamine H3 receptor expressed in human HEK293-EBNA cells
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.84, ALogP 3.98, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): Cc1nc(-c2ccccc2)n(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: OXEPSZPAOYMVFH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.84, ALogP 4.05, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: RZIIKRMSNFRYPM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.29, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(C)c(CC(=O)NCc3ccc(F)cc3Cl)c2C)cc1
InChIKey: LWVCZOPQGYYQQF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.87, ALogP 4.15, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(C(N)=O)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: PWBSOBODVGVTBA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.87, ALogP 3.24, HBA 4, HBD 2, PSA 90.01, QED 0.65
Compound (SMILES): Cc1nn(-c2ncccn2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: YJGLYWQVHGTPSD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.82, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): COc1ccc(CC(=S)N2CCOCC2)cc1
InChIKey: XYZSOKXVIIHPFL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 251.35, ALogP 1.9, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: NDYJYWOTTDGVPO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 453.93, ALogP 5.64, HBA 5, HBD 1, PSA 72.7, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: BDFZOHZGNDMMPH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.5, ALogP 5.38, HBA 5, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(CCc4ccccc4)cc23)cc1
InChIKey: FOHWYCWAJRLLBM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 464.53, ALogP 5.39, HBA 6, HBD 2, PSA 93.96, QED 0.34
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: MZZFEGQYNUTPPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 468.95, ALogP 6.03, HBA 5, HBD 2, PSA 84.73, QED 0.32
Compound (SMILES): CCCCCCC1CN(c2ccccc2OC)C(=O)O1
InChIKey: GPDNEVUANYHYCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 277.36, ALogP 3.99, HBA 3, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCCCCC1CN(c2cccc(OC)c2)C(=O)O1
InChIKey: XQSNSBUMHQRAOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 277.36, ALogP 3.99, HBA 3, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCCCCC1CN(c2ccc(OC)cc2)C(=O)O1
InChIKey: OUPFXLMHHSZWST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 277.36, ALogP 3.99, HBA 3, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCCCCC1CN(c2ccccc2O)C(=O)O1
InChIKey: IWCMPWBFSLXLTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 263.34, ALogP 3.69, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CCCCCCC1CN(c2cccc(O)c2)C(=O)O1
InChIKey: KGRPWDPRMSZZBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 263.34, ALogP 3.69, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CCCCCCC1CN(c2ccc(O)cc2)C(=O)O1
InChIKey: JIVBDCLYCPSGFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 263.34, ALogP 3.69, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CCCCCCC1CN(c2ccccc2C(=O)OC)C(=O)O1
InChIKey: ZVLFJNDFLBDXJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 305.37, ALogP 3.77, HBA 4, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): COc1cc(NC(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc(OC)c1OC
InChIKey: FWEZPGFJNBQJPA-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 419.48, ALogP 4.94, HBA 5, HBD 1, PSA 66.02, QED 0.5
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: YRZUQVSDZQNFBE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 483.61, ALogP 6.45, HBA 4, HBD 3, PSA 102.22, QED 0.31
Compound (SMILES): Cc1cccc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: ZZJHRDCBOAXDCW-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.63, ALogP 6.89, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](C)O1
InChIKey: CZONFANKYNQMCS-AEGPPILISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 266.41, ALogP 3.19, HBA 3, HBD 1, PSA 29.46, QED 0.91
Compound (SMILES): C[C@H]1C[C@](O)(c2ccccc2)C[C@@H](CSC#N)O1
InChIKey: XZRWEDLKBUWJEV-FPMFFAJLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 263.36, ALogP 2.66, HBA 4, HBD 1, PSA 53.25, QED 0.85
Compound (SMILES): CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccccc2)O1
InChIKey: BVUBEKFQTZZYPI-ZCNNSNEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 328.48, ALogP 4.55, HBA 3, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1Cc1ccccc1
InChIKey: HWHMKENFWONUJL-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.54, ALogP 5.21, HBA 4, HBD 2, PSA 67.15, QED 0.23
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1C
InChIKey: HDZJMUKQTFZUGE-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 370.45, ALogP 2.02, HBA 6, HBD 2, PSA 79.62, QED 0.46
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1C
InChIKey: MDWBJFGCVLUCHD-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.45, ALogP 3.93, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(C)c2C)C1
InChIKey: BMVUXKYOODZALF-GNISGLHKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 2, PSA 70.39, QED 0.48
Compound (SMILES): Cc1nc(C)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1
InChIKey: FSBWBJOFHKKHRQ-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.45, ALogP 3.93, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): O=C(CCCCCCO[N+](=O)[O-])OCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: JNCACZFBPZGMEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of aldose reductase from calf lense by AR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.44, ALogP 4.2, HBA 9, HBD 1, PSA 138.34, QED 0.14
Compound (SMILES): CC(=O)Oc1cc(OCCO[N+](=O)[O-])cc2oc(-c3ccccc3)cc(=O)c12
InChIKey: VQDIDXYXZUUTEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of aldose reductase from calf lense by AR assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.33, ALogP 2.97, HBA 8, HBD 0, PSA 118.11, QED 0.2
Compound (SMILES): Clc1ccc(CNCCC2C[C@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-TYZXPVIJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methyl-histamine from human histamine H3 receptor expressed in human HEK293-EBNA cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CC[C@H](CNCc1ccc(Cl)cc1)[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: NIEFTOQZOCLENX-BMFZPTHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methyl-histamine from human histamine H3 receptor expressed in human HEK293-EBNA cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 303.84, ALogP 3.98, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): CC[C@@H](CNCc1ccc(Cl)cc1)[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: NIEFTOQZOCLENX-IMJJTQAJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methyl-histamine from human histamine H3 receptor expressed in human HEK293-EBNA cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 303.84, ALogP 3.98, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): Clc1ccc(CNCCC2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-PYMCNQPYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methyl-histamine from human histamine H3 receptor expressed in human HEK293-EBNA cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: XOUOKRMHXOPQDE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 385.87, ALogP 4.2, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cc1nn(Cc2cccnc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: YZFYTAYZWQUURW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.86, ALogP 3.59, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Cc1nn(CCN(C)C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: TXAUJGBQNPGTHE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 366.87, ALogP 2.71, HBA 4, HBD 1, PSA 50.16, QED 0.82
Compound (SMILES): Cc1nn(CCO)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: TZSVVKZEVHKQHI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.8, ALogP 2.14, HBA 4, HBD 2, PSA 67.15, QED 0.85
Compound (SMILES): Cc1nn(C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: UMCKAACQBQFQPP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.77, ALogP 2.69, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: VLTURVHREGNKGZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.75, ALogP 2.68, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]c(CCc4ccccc4)cc23)c1
InChIKey: FDPFCUXBRNWFJA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 393.29, ALogP 5.25, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): Cc1ccc(CC(=S)N2CCOCC2)cc1
InChIKey: MLMDFWXUVWJOQH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.35, ALogP 2.2, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COc1ccc(CC(=S)N2CCOCC2)cc1OC
InChIKey: FLGFDYWUCULTLM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.38, ALogP 1.91, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): O=C(Nc1ncnc2nn(Cc3ccccc3)cc12)c1ccccc1
InChIKey: ZUVPPWNUOQRGRM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 3.13, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2ncnc3nn(Cc4ccccc4)cc23)cc1
InChIKey: GRNUFXUVUIZJBM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.39, ALogP 3.14, HBA 6, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): O=C(Nc1ncnc2nn(Cc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: GNLKLLHCPPYDLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 363.81, ALogP 3.78, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UKYAOFXFIQLRSQ-WOUKDFQISA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.32, ALogP -1.23, HBA 10, HBD 4, PSA 157.64, QED 0.54
Compound (SMILES): CCCCCCC1CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O1
InChIKey: JPXHWYBSNMAAFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.43, ALogP 3.39, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): CCCCCCC1CN(c2ccccc2)C(=O)O1
InChIKey: VSVXANNIGPUQAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 247.34, ALogP 3.98, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCCCCCCC1CN(c2ccccc2)C(=O)O1
InChIKey: DRQVAMDRLMKALN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 275.39, ALogP 4.76, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCCCCC1CN(c2ccccc2)C(=O)O1
InChIKey: HWIYPLZVPBTTOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 233.31, ALogP 3.59, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCCCC1CN(c2ccccc2)C(=O)O1
InChIKey: SPMCKXBBTCMYNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 219.28, ALogP 3.2, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C1OC(Cc2ccccc2)CN1c1ccccc1
InChIKey: YNUWJDHDKCMSGN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 25130 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.3, ALogP 3.25, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C1OC(COc2ccccc2)CN1c1ccccc1
InChIKey: TVCILYMEQCWTGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 269.3, ALogP 3.09, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: HANSDZYCOLAKRO-VMPITWQZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccccc2)O1
InChIKey: WIEIKACUUNKAQD-OTWHNJEPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 325.43, ALogP 4.01, HBA 4, HBD 1, PSA 53.25, QED 0.86
Compound (SMILES): CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1
InChIKey: CBOPNSRBBJCEGV-ZCNNSNEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 346.47, ALogP 4.69, HBA 3, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1
InChIKey: WAMFUOJWQQDDMD-OTWHNJEPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 343.42, ALogP 4.15, HBA 4, HBD 1, PSA 53.25, QED 0.85
Compound (SMILES): CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(Cl)cc2)O1
InChIKey: FPGNAQGJVPLCGL-ZCNNSNEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 362.92, ALogP 5.2, HBA 3, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(Cl)cc2)O1
InChIKey: FZAPPHMXVLWNFB-OTWHNJEPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 359.88, ALogP 4.66, HBA 4, HBD 1, PSA 53.25, QED 0.81
Compound (SMILES): CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(Br)cc2)O1
InChIKey: ZEBVEZWCKJNDFY-ZCNNSNEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 407.37, ALogP 5.31, HBA 3, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CCN1CCC[C@@H](n2c(C)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: MHQIQCUFEVLABP-GNISGLHKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 2, PSA 70.39, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1
InChIKey: OWPKDIYLFYNLSD-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.52, ALogP 5.29, HBA 4, HBD 2, PSA 67.15, QED 0.24
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3ccccc3)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: UFXKUOBFPSDIAG-WOOPDLCSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.55, ALogP 4.7, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Cc1nc(Cc2ccccc2)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1
InChIKey: VINFAVNHTFQZFB-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.54, ALogP 5.21, HBA 4, HBD 2, PSA 67.15, QED 0.23
Compound (SMILES): CC(=O)Oc1cc(OCCCCO[N+](=O)[O-])cc2oc(-c3ccccc3)cc(=O)c12
InChIKey: MEMSOEUINYSFOE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of aldose reductase from calf lense by AR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 413.38, ALogP 3.75, HBA 8, HBD 0, PSA 118.11, QED 0.17
Compound (SMILES): CC(=O)Oc1cc(OCCCCCCO[N+](=O)[O-])cc2oc(-c3ccccc3)cc(=O)c12
InChIKey: BSEGYXIGWCEONY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of aldose reductase from calf lense by AR assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 441.44, ALogP 4.53, HBA 8, HBD 0, PSA 118.11, QED 0.14
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3
InChIKey: HNSGYYUNOLLOAJ-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.71, ALogP 6.69, HBA 5, HBD 1, PSA 71.16, QED 0.48
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCCc1cccc(c1)O3
InChIKey: YRZGWNOJFXJXID-HKBQPEDESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 528.74, ALogP 7.08, HBA 5, HBD 1, PSA 71.16, QED 0.45
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCCc1cccc(c1)O3
InChIKey: YRZGWNOJFXJXID-WJOKGBTCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 528.74, ALogP 7.08, HBA 5, HBD 1, PSA 71.16, QED 0.45
Compound (SMILES): C#Cc1cccc(Nc2ncnc3[nH]c(CCc4ccccc4)cc23)c1
InChIKey: RUBUJOVRIQWQIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 338.41, ALogP 4.47, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncnc3[nH]c(CCc4ccccc4)cc23)c1
InChIKey: PJUIFTJNPUTTFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 382.39, ALogP 5.51, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): Fc1ccc(Nc2ncnc3[nH]c(CCc4ccccc4)cc23)cc1Br
InChIKey: DHFLRMWXAMWJHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.28, ALogP 5.39, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): CCOC(=O)C1(C(=O)OCC)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: SLOGBMJEHQPRAF-OLGNUNBWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 1083.93 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.68, ALogP 5.35, HBA 6, HBD 2, PSA 93.06, QED 0.4
Compound (SMILES): CC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: DLSWVRDRLFHXKU-JTODZQAJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 221.31 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.63, ALogP 5.4, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C1OC(COc2ccc(Cl)cc2)CN1c1ccccc1
InChIKey: CGVVDBYKSQSBLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 303.75, ALogP 3.74, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Cc1ccccc1OCC1CN(c2ccccc2)C(=O)O1
InChIKey: UVAJWKRKGKQRLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.33, ALogP 3.4, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Cc1cccc(OCC2CN(c3ccccc3)C(=O)O2)c1
InChIKey: CFBXGUAIUQHYKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 283.33, ALogP 3.4, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Cc1ccc(OCC2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: XGAKSPGMZGHDTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 283.33, ALogP 3.4, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CCc1ccccc1OCC1CN(c2ccccc2)C(=O)O1
InChIKey: BLMRWXDWBHLUHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.35, ALogP 3.65, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CCc1cccc(OCC2CN(c3ccccc3)C(=O)O2)c1
InChIKey: HNLZVQGMQBRBJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.35, ALogP 3.65, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(Br)cc2)O1
InChIKey: PBQRRRNLLBVHCJ-OTWHNJEPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.33, ALogP 4.77, HBA 4, HBD 1, PSA 53.25, QED 0.75
Compound (SMILES): CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIKey: UPTSZZUOIGQJNC-CQJMVLFOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 404.58, ALogP 5.94, HBA 3, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIKey: ASFZJMRECGOZIJ-QORCZRPOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 401.53, ALogP 5.4, HBA 4, HBD 1, PSA 53.25, QED 0.58
Compound (SMILES): CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIKey: FSXDGPMVZPSKCM-CQJMVLFOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 422.57, ALogP 6.08, HBA 3, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIKey: LKLSPOXUXUIYBW-QORCZRPOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 419.52, ALogP 5.54, HBA 4, HBD 1, PSA 53.25, QED 0.55
Compound (SMILES): CCN1CCC[C@@H](n2c(Cc3ccccc3)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: HBXWERWUFYJAFL-DKUDOZJNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.58, ALogP 4.62, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Nc1ccc(-c2nccs2)cc1NC(=O)c1ccccc1
InChIKey: FHTINQMYYLCTSM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.37, ALogP 3.64, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): C=Cc1ccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)cc1
InChIKey: GUBGWFHGNFMNFP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.39, ALogP 4.83, HBA 2, HBD 2, PSA 55.12, QED 0.68
Compound (SMILES): Nc1ccc(-c2cc3ccccc3s2)cc1NC(=O)c1ccccc1
InChIKey: WTHSADGCIQFDMQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 5.4, HBA 3, HBD 2, PSA 55.12, QED 0.49
Compound (SMILES): CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: COWWROCHWNGJHQ-OPKBHZIBSA-J
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 776.37, ALogP 2.85, HBA 15, HBD 7, PSA 255.91, QED 0.05
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1.N.N
InChIKey: GAQWEBYIOMWWHZ-ZJWYQBPBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+]
InChIKey: GFASEGWJDXDCKZ-LLWADOMFSA-K
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): N.N.N.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: RQIUJDZZLKFQQE-FCIXCQMASA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration assay
Measurement: EC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 530.06, ALogP -2.01, HBA 10, HBD 6, PSA 217.84, QED 0.17