lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1cc(NC(=O)CC)nc(SCCC)n1
InChIKey: LDWFVJJZFOZGAM-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 283.4, ALogP 3.12, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(/C=N/c2ccc(C(F)(F)F)cc2)cc1
InChIKey: LTKSOHROHPRZAS-DJKKODMXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 328.31, ALogP 3.1, HBA 3, HBD 1, PSA 72.52, QED 0.88
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YSDJBKAMQOFRPG-GZTJUZNOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 303.39, ALogP 2.15, HBA 4, HBD 1, PSA 75.76, QED 0.88
Compound (SMILES): C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-OSJVMJFVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 74360 nM (pChEMBL 4.130000114440918)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GFCNORPCMFOXDQ-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 274.35, ALogP 2.39, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: XEPCODNIKBFELQ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.85, ALogP 7.75, HBA 5, HBD 1, PSA 82.44, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: ASANVOVJPUUIFV-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 596.9, ALogP 8.53, HBA 5, HBD 1, PSA 82.44, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3nccs3)cc(C(F)(F)F)n2)cc1
InChIKey: HNCSDHWKXKOFOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 414.43, ALogP 3.63, HBA 7, HBD 1, PSA 84.84, QED 0.69
Compound (SMILES): Cn1cccc1CNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: GNJSDQWCVFRBLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.42, ALogP 3.52, HBA 6, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCC3CCCCC3)cc(C(F)(F)F)n2)cc1
InChIKey: CEXFXPGETITBPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 803.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 414.45, ALogP 3.8, HBA 5, HBD 2, PSA 97.97, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCC3CCCCC3)cc(C(F)(F)F)n2)cc1
InChIKey: GMIANBJBVYZECH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 413.47, ALogP 4.56, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1F
InChIKey: WBFWOCOUPSZWOW-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 413.88, ALogP 4.71, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: HZKRWCFFQJZYJJ-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 409.91, ALogP 4.88, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(/C=N/c2ccc(F)cc2)cc1
InChIKey: JAKLWQFGJXPTHN-CXUHLZMHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 278.31, ALogP 2.22, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(/C=N/c2ccccc2)cc1
InChIKey: XUMZYVTUPBUWOY-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 260.32, ALogP 2.08, HBA 3, HBD 1, PSA 72.52, QED 0.86
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)c2)oc2cc(O)cc(O)c12
InChIKey: IMKDLTDRZZSWPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: KCTPIHXVLNNXIG-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.79, ALogP 6.97, HBA 5, HBD 1, PSA 82.44, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3csc4ccccc34)cc(C(F)(F)F)n2)cc1
InChIKey: GICWBZDVCDJHRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.49, ALogP 4.64, HBA 6, HBD 2, PSA 97.97, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3csc4ccccc34)cc(C(F)(F)F)n2)cc1
InChIKey: QFCAYYXTESRCMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.51, ALogP 5.39, HBA 6, HBD 1, PSA 71.95, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3cc4ccccc4s3)cc(C(F)(F)F)n2)cc1
InChIKey: DLWFZKKISURUAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 293.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.51, ALogP 5.39, HBA 6, HBD 1, PSA 71.95, QED 0.43
Compound (SMILES): CCCOc1cc(NC(C)=O)nc(SC)n1
InChIKey: SXTYNRQUEVYKGM-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 241.32, ALogP 1.95, HBA 5, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): CCCOc1cc(NC(=O)CC)nc(SC)n1
InChIKey: QYJDYRFPFRKOAF-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 255.34, ALogP 2.34, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WRHNLIOZZWRRPX-HFXSLSFNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): O=C(Cc1cccs1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WRHNLIOZZWRRPX-MFYLVTQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: XGQDPCKDESSOSN-YDYXKFJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 19.91 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.6, ALogP 2.69, HBA 6, HBD 3, PSA 91.26, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: OPZCQWPYINXWCE-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.74, ALogP 6.19, HBA 5, HBD 1, PSA 82.44, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: LAFMAFCLPZXIFM-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.69, ALogP 5.41, HBA 5, HBD 1, PSA 82.44, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: LAZRDZBRMYHKHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.38, ALogP 3.77, HBA 6, HBD 1, PSA 85.09, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3cc4ccccc4s3)cc(C(F)(F)F)n2)cc1
InChIKey: IOKHVTVGMYVISS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 140.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.49, ALogP 4.64, HBA 6, HBD 2, PSA 97.97, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccncc3)cc(C(F)(F)F)n2)cc1
InChIKey: HXBWERLLHVXHGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 298.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 408.41, ALogP 3.57, HBA 6, HBD 1, PSA 84.84, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: DHCKGWRSGKQVAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.37, ALogP 3.01, HBA 6, HBD 2, PSA 111.11, QED 0.68
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)nc1
InChIKey: NJVIQYGVTISQPV-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 412.87, ALogP 4.09, HBA 5, HBD 3, PSA 91.68, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OVWRNTYBUBIDEH-OUBLWOLJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.57, ALogP 2.68, HBA 5, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: NDMFIPAPAHHNRM-YDYXKFJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.6, ALogP 2.69, HBA 6, HBD 3, PSA 91.26, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: HFNCDTLLKXJJMV-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.77, ALogP 7.05, HBA 5, HBD 1, PSA 82.44, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccncc3)cc(C(F)(F)F)n2)cc1
InChIKey: FPBHFIQVIJADPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 409.39, ALogP 2.82, HBA 6, HBD 2, PSA 110.86, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3cccnc3)cc(C(F)(F)F)n2)cc1
InChIKey: OSZHGKPTGZDZDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.41, ALogP 3.57, HBA 6, HBD 1, PSA 84.84, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2c([N+](=O)[O-])c(O)ccc12
InChIKey: BGUBUSIGKOWDPO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 26290 nM (pChEMBL 4.579999923706055)
Descriptors: MW 221.17, ALogP 1.72, HBA 5, HBD 1, PSA 93.58, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3cccnc3)cc(C(F)(F)F)n2)cc1
InChIKey: PDSSOAPSXCJHFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.39, ALogP 2.82, HBA 6, HBD 2, PSA 110.86, QED 0.67
Compound (SMILES): Cc1c(Br)c(=O)oc2c(C=O)c(O)ccc12
InChIKey: YMUFHKSSNMFQIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: IRE-1alpha Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1α activity in vitro. Five μl of a reaction mixture comprising 1× reaction buffer (5× reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three μl of a 128 ng/ml IRE-1α preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 μl of an IRE-1α human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2 (BH2) at the 3' end, are added to each well of a control plate. The plates are again spun at 1200 rpm for 30 seconds. Final concentrations for the assay are: 63 nM IRE-1α substrate, 5.82 ng IRE-1α protein, and 2.5 μM test compound. The plates are covered with lids and incubated for one hour at 30° C. The plates are then transferred to an ACQUEST™ microplate reader. Data is analyzed using data analysis software, and the percent activity of IRE-1α is calculated.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 283.08, ALogP 2.38, HBA 4, HBD 1, PSA 67.51, QED 0.64
Compound (SMILES): CCc1oc(-c2ccc(C)cc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
InChIKey: YUNKXIVAULWGSR-MIRVZWSXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 4.39, HBA 5, HBD 1, PSA 81.79, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C(F)(F)F)o2)cc1
InChIKey: NWEZZBGHDOYLJT-LDTOLXSISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.42, ALogP 4.85, HBA 5, HBD 1, PSA 81.79, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)s1
InChIKey: CHSPXANSXHDQCC-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.92, ALogP 4.63, HBA 4, HBD 3, PSA 69.56, QED 0.48
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: SODRQESUEWMWQE-YDYXKFJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 474.6, ALogP 3.07, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: ISJCKZYODNBHIK-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.71, ALogP 6.27, HBA 5, HBD 1, PSA 82.44, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: SQRCRMYSWTYSAM-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.66, ALogP 5.49, HBA 5, HBD 1, PSA 82.44, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccccn3)cc(C(F)(F)F)n2)cc1
InChIKey: AGSRHQZFLRAERS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.39, ALogP 2.82, HBA 6, HBD 2, PSA 110.86, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccccn3)cc(C(F)(F)F)n2)cc1
InChIKey: KFNRPYNOMDOZLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.41, ALogP 3.57, HBA 6, HBD 1, PSA 84.84, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccsc3)cc(C(F)(F)F)n2)cc1
InChIKey: ZRRYXKCNPQIHJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.43, ALogP 3.48, HBA 6, HBD 2, PSA 97.97, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccsc3)cc(C(F)(F)F)n2)cc1
InChIKey: RCOODISMOULOJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.45, ALogP 4.24, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1C
InChIKey: UFMFZMDUAJJNSE-LMTLIKQPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.48, ALogP 4.44, HBA 5, HBD 1, PSA 81.79, QED 0.71
Compound (SMILES): Cc1c(Br)c(=O)oc2c(Br)c(O)c(O)cc12
InChIKey: ZIDMZBIYZNIQPJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 349.96, ALogP 3.04, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SUITYIWBXSZXIQ-MJRZITLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 475.4, ALogP 6.1, HBA 2, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)nc1
InChIKey: JUBKAVTXCSVZRR-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.87, ALogP 3.97, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1
InChIKey: MEVGYBUXWXTZND-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.9, ALogP 4.65, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): O=C(/C=C/Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KEYYWKJLTWUQSG-RBYGLZBISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 486.61, ALogP 3.24, HBA 5, HBD 3, PSA 82.03, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: USIIIERPAJGWCS-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.81, ALogP 7.33, HBA 5, HBD 1, PSA 65.37, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: OHGIUXCURGDCJA-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.76, ALogP 6.55, HBA 5, HBD 1, PSA 65.37, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: RBYUXNKKRZGNIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 157.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.43, ALogP 3.48, HBA 6, HBD 2, PSA 97.97, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: NHWBUIULKLBZEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 413.45, ALogP 4.24, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: QKPDZHTWIAMWIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.41, ALogP 3.42, HBA 5, HBD 2, PSA 97.97, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: STQCNLNBMACVIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 407.42, ALogP 4.18, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1F
InChIKey: KZUDVENDSUODSU-GGYDESQDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.44, ALogP 4.27, HBA 5, HBD 1, PSA 81.79, QED 0.71
Compound (SMILES): CCc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
InChIKey: IWKMXHIFDGSHAC-LMTLIKQPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.48, ALogP 4.39, HBA 5, HBD 1, PSA 81.79, QED 0.68
Compound (SMILES): O=C(O)c1ccc(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: JORZYQDONOCUPN-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 410.9, ALogP 4.65, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): O=C(O)c1cccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1
InChIKey: LSLUBIPGYQOBQJ-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 411.89, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: ZXYVSSPBAVCSEA-IBHWKQIPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 79.23 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.56, ALogP 2.45, HBA 6, HBD 4, PSA 119.33, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: FTUJPAPOEPYXCC-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.7, ALogP 5.77, HBA 5, HBD 1, PSA 65.37, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: XUSDVLHKNBOGJY-FYYLOGMGSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of ACDase in human MCF7 cell lysate using [9,10-3H] De-C16-Cer substrate after 1 hr by scintillation counting analysis
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 422.57, ALogP 4.81, HBA 5, HBD 3, PSA 112.7, QED 0.19
Compound (SMILES): Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12
InChIKey: MSOLROYRAHCJNK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.96, ALogP 3.33, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
InChIKey: IMYPSTHZBIWMNA-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by transactivation assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 373.45, ALogP 4.14, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC
InChIKey: WUBFAXNVDMCVIO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.94, ALogP 7.1, HBA 5, HBD 1, PSA 69.68, QED 0.28
Compound (SMILES): CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: BACQNIUODFQAMD-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 418.54, ALogP 4.74, HBA 4, HBD 4, PSA 81.59, QED 0.36
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: RKZRYYZYWFDKCO-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 411.89, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(O)c1cccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1
InChIKey: RHIYTZJWYZYGSK-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 395.89, ALogP 4.57, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)[nH]2)nc1
InChIKey: TUASFNZQWJGIHZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1cc(Cl)n[nH]1
InChIKey: HKRYFPDYIBYUGZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.66, ALogP 1.97, HBA 3, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): CCOc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: QUVNXCFAMZQWJV-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 320.37, ALogP 2.19, HBA 5, HBD 2, PSA 101.98, QED 0.82
Compound (SMILES): COc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1O
InChIKey: COBVPYXANNBBCS-CXUHLZMHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 306.34, ALogP 1.8, HBA 5, HBD 2, PSA 101.98, QED 0.84
Compound (SMILES): CN(C)c1cccc(C(=O)NC2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: RMQSHJZEEHRRBV-DNZFFYPPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 489.62, ALogP 2.82, HBA 6, HBD 3, PSA 85.27, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: RGKLBBLQXCRDJL-HKJMSVEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 25.29 nM (pChEMBL 7.599999904632568)
Descriptors: MW 561.68, ALogP 4.1, HBA 7, HBD 4, PSA 120.36, QED 0.43
Compound (SMILES): COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
InChIKey: UVSWWUWQVAQPJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 368.52, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(Cl)cc(NCc3cccs3)n2)cc1
InChIKey: VJSUVBDXOLXRDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 379.89, ALogP 3.87, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: ORLPULOZISVXAZ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.78, ALogP 7.41, HBA 5, HBD 1, PSA 65.37, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: SSMJVIDPXPUXJL-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.73, ALogP 6.63, HBA 5, HBD 1, PSA 65.37, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: XMXSTOSUSVTYPQ-LZYBPNLTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 320.33, ALogP 1.49, HBA 5, HBD 3, PSA 130.05, QED 0.73
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1
InChIKey: ZDEJZKULWCZIHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.35, ALogP 0.78, HBA 7, HBD 2, PSA 110, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: XAMMNGLTSLJWNO-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.68, ALogP 5.85, HBA 5, HBD 1, PSA 65.37, QED 0.32
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCn2ccnc2)C1
InChIKey: WSAIXODWUJAFGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by wash-resistant binding method
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 319.43, ALogP 2.31, HBA 7, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCn2cccc2)C1
InChIKey: XVMMXCXQMIWYSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by wash-resistant binding method
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 318.45, ALogP 2.92, HBA 6, HBD 0, PSA 43.18, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)c1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: RQBAOGFNBSYIMT-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.59, ALogP 4.1, HBA 5, HBD 3, PSA 103.7, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCOCC1
InChIKey: RZNALFDDJKMHAG-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.56, ALogP 4.48, HBA 5, HBD 3, PSA 88.02, QED 0.39
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: FYONCJXSNAVJFY-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.59, ALogP 5.42, HBA 4, HBD 3, PSA 69.56, QED 0.29
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: OBZHPIBYGAZXEL-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 395.89, ALogP 4.57, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: ZDQYZZAKPIWNLU-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.91, ALogP 4.5, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: AALGZYJPWKHVMZ-OVCLIPMQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 292.32, ALogP 1.5, HBA 5, HBD 3, PSA 112.98, QED 0.59
Compound (SMILES): COc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: JTTYFZDJLZNVDJ-CXUHLZMHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 306.34, ALogP 1.8, HBA 5, HBD 2, PSA 101.98, QED 0.84
Compound (SMILES): c1ccc(CCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VQEIGNPANOHOSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma1 receptor in guinea pig membrane
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 294.44, ALogP 3.44, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Cc1cc(=O)oc2cc3c([N+](=O)[O-])c(O)ccc3cc12
InChIKey: LDFBABFNEAVJKG-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P67874
Assay: Inhibition of rat liver CK2 using RRRADDSDDDDD as substrate after 10 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 271.23, ALogP 2.87, HBA 5, HBD 1, PSA 93.58, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1cc(Br)c(Br)c(Br)c1Br
InChIKey: SVJQCVOKYJWUBC-OWOJBTEDSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) using RRRADDSDDDDD as substrate in presence of [gamma33P]-ATP by autoradiography
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.75, ALogP 4.83, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(F)cc4)cc3c2=O)cc1
InChIKey: ZGZIVDBMQNROFU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.41, ALogP 2.61, HBA 6, HBD 2, PSA 114.18, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3ccc(C#CCN4CCCCC4)cc3c2=O)cc1
InChIKey: SDWNOOWGHHPVLB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 2.98, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CSc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)cc1
InChIKey: XCEAKWSNYWVHBQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 460.52, ALogP 3.19, HBA 7, HBD 2, PSA 114.18, QED 0.41
Compound (SMILES): Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: XKFHKKVZHJUOQC-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 36.52 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.56, ALogP 2.34, HBA 6, HBD 4, PSA 108.05, QED 0.52
Compound (SMILES): O=C(C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KGKDHOIIHVUPEU-KCALIVDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 24.52 nM (pChEMBL 7.610000133514404)
Descriptors: MW 907.12, ALogP 7.57, HBA 10, HBD 3, PSA 128.18, QED 0.08
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc3c(c2)OCO3)cc1
InChIKey: YFXSOCIVBSOYHR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 419.48, ALogP 3.24, HBA 6, HBD 3, PSA 97.05, QED 0.49
Compound (SMILES): COC1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1
InChIKey: PXIFQOPKARTYCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.51, ALogP 2.9, HBA 8, HBD 1, PSA 98.31, QED 0.65
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CC3CCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: BKVXJUVJYOXVBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 408.51, ALogP 3.52, HBA 7, HBD 1, PSA 89.08, QED 0.69
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCCOCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: MJCNLEGNWBNHCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.48, ALogP 2.51, HBA 8, HBD 1, PSA 98.31, QED 0.69
Compound (SMILES): Cc1ccc(-c2oc3ccccc3c(=O)c2O)cc1
InChIKey: QAHZLNKOVIYDGB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1cc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)ccn1
InChIKey: BKBGPDRYXCHWSD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.44, ALogP 1.87, HBA 8, HBD 2, PSA 136.3, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3ccc(C#CCN4CCOCC4)cc3c2=O)cc1
InChIKey: FPXQZXTYXVGUID-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 1.83, HBA 6, HBD 1, PSA 84.66, QED 0.67
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccn1
InChIKey: NHRWXABMYGAAGY-VWGUVZQXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PBEJGRPYTBRDRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 assessed as histone H4 acetylation in cell based assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 5.25, HBA 3, HBD 3, PSA 84.22, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(-c2ccccc2)nc1
InChIKey: RPWGAGSAMOSCDJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 assessed as histone H4 acetylation in cell based assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.53, ALogP 4.65, HBA 4, HBD 3, PSA 97.11, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1cccc(-c2ccccc2)c1
InChIKey: APXRYINGSDDHKM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 assessed as histone H4 acetylation in cell based assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.54, ALogP 5.25, HBA 3, HBD 3, PSA 84.22, QED 0.31
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCOCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: ABOTXPKVARXPFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.45, ALogP 2.12, HBA 8, HBD 1, PSA 98.31, QED 0.71
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCC(CN(C)C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IRGVKZAWAFXJJG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.58, ALogP 3.06, HBA 8, HBD 1, PSA 92.32, QED 0.59