lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1ccc(-c3ccco3)s1)C2
InChIKey: JGHAOUVMUGTOAI-CLLJXQQHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in Wistar rat frontal cortex by gamma counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 316.43, ALogP 3.36, HBA 4, HBD 1, PSA 45.48, QED 0.94
Compound (SMILES): CCCN(CCC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: BKOZTEJUHNEVPU-KQQUZDAGSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Modulation of GABAA alpha2beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as modulation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: LPDKQEPRDJFFLZ-FIFLTTCUSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 329.44, ALogP 4.41, HBA 3, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CC1CCN(C(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: ULFXKGMWUZEZPT-ZUVMSYQZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 299.37, ALogP 3.24, HBA 3, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MCRKEINOVORXHG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.61, ALogP 3.43, HBA 4, HBD 2, PSA 61.6, QED 0.53
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SFQLZIHCJPCGLH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 477.05, ALogP 4.08, HBA 4, HBD 2, PSA 61.6, QED 0.49
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VCPAESWTSVHRMX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 477.05, ALogP 4.08, HBA 4, HBD 2, PSA 61.6, QED 0.49
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AICLESKTJJSJRG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 460.6, ALogP 3.57, HBA 4, HBD 2, PSA 61.6, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SVCHNOJXGIGLPN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.63, ALogP 3.74, HBA 4, HBD 2, PSA 61.6, QED 0.52
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1
InChIKey: XIILOJJCXUOYNX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 413.57, ALogP 4.13, HBA 3, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: IOFUBTADYAVOHU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.01, ALogP 4.79, HBA 3, HBD 3, PSA 67.15, QED 0.37
Compound (SMILES): N=C(N)c1ccc(Oc2cc(OCc3ccc(Br)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: TZFJFSCBSJSOGE-HZCBDIJESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.46, ALogP 5.1, HBA 5, HBD 4, PSA 123.45, QED 0.24
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: WCWLNMZXDGBSSK-MEMLXQNLSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.58, ALogP 4.01, HBA 6, HBD 5, PSA 149.47, QED 0.25
Compound (SMILES): NCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: NOHCJVRIILTOOG-HZCBDIJESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 460.58, ALogP 4.19, HBA 6, HBD 4, PSA 125.62, QED 0.4
Compound (SMILES): N=C(N)c1ccc(COc2cc(OCc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: UGAVUWUFCJWCPD-RQNOJGIXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 514.63, ALogP 3.41, HBA 6, HBD 6, PSA 173.32, QED 0.18
Compound (SMILES): N=C(N)c1cccc(COc2cc(OCc3cccc(C(=N)N)c3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)c1
InChIKey: UKPKEJBTCDGYRU-RQNOJGIXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.63, ALogP 3.41, HBA 6, HBD 6, PSA 173.32, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2cccc(C3CCC(N)=NC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JLKDEEFFWQESQM-XSWBTSGESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 553.73, ALogP 1.68, HBA 7, HBD 5, PSA 180.75, QED 0.22
Compound (SMILES): Cl.O=C(CNCCCO)Nc1cccc2ccccc12
InChIKey: NDPDQQQMDSQGEZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.32, ALogP 1.75, HBA 3, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): CN(C)CCNCC(=O)Nc1cccc2ccccc12.Cl
InChIKey: LCGPEUKIBUVBNR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 271.36, ALogP 1.93, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): Cl.NCCCCNCC(=O)Nc1cccc2ccccc12
InChIKey: NPJZSBZYRKCCHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 271.36, ALogP 2.11, HBA 3, HBD 3, PSA 67.15, QED 0.68
Compound (SMILES): Cl.NCCCNCCCCNCC(=O)Nc1cccc2ccccc12
InChIKey: ABKTYTWNCCTGNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 47550 nM (pChEMBL 4.320000171661377)
Descriptors: MW 328.46, ALogP 2.09, HBA 4, HBD 4, PSA 79.18, QED 0.48
Compound (SMILES): Cl.NCCCNCCCCNCCCNCC(=O)Nc1cccc2ccccc12
InChIKey: MYKNMEDUMMUTES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.56, ALogP 2.07, HBA 5, HBD 5, PSA 91.21, QED 0.3
Compound (SMILES): Cl.O=C(CNCCCO)Nc1c2ccccc2cc2ccccc12
InChIKey: DWXWBKBMRQUVQL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.38, ALogP 2.9, HBA 3, HBD 3, PSA 61.36, QED 0.48
Compound (SMILES): CN(C)CCNCC(=O)Nc1c2ccccc2cc2ccccc12.Cl
InChIKey: JVXLBUMLCNFFBS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 321.42, ALogP 3.08, HBA 3, HBD 2, PSA 44.37, QED 0.54
Compound (SMILES): Cl.NCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: QWVQBMRLEXMIGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 307.4, ALogP 2.87, HBA 3, HBD 3, PSA 67.15, QED 0.48
Compound (SMILES): Cl.NCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: YRXWNIRXXBQIPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.42, ALogP 3.26, HBA 3, HBD 3, PSA 67.15, QED 0.46
Compound (SMILES): Cl.NCCCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: CSTDVZFBSGOBMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 349.48, ALogP 4.04, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): Cl.NCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: VUMVEYBWGIRKDO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.49, ALogP 2.85, HBA 4, HBD 4, PSA 79.18, QED 0.33
Compound (SMILES): Cl.NCCCNCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: GNLFUNMFKSELLE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 378.52, ALogP 3.24, HBA 4, HBD 4, PSA 79.18, QED 0.31
Compound (SMILES): Cl.NCCCNCCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: BAJVWBXAINACIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 435.62, ALogP 3.22, HBA 5, HBD 5, PSA 91.21, QED 0.19
Compound (SMILES): Cl.O=C(CNCCCO)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: GJHCVLAYGIXMFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.36, ALogP 1.37, HBA 5, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cl.NCCCCNCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: XVLBPTVEVXBYTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.41, ALogP 1.73, HBA 5, HBD 3, PSA 101.29, QED 0.56
Compound (SMILES): Cl.NCCCNCCCCNCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: LCQGEBRNNDUSNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.5, ALogP 1.71, HBA 6, HBD 4, PSA 113.32, QED 0.36
Compound (SMILES): Cl.NCCCNCCCCNCCCNCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: UIXNKAMAVCFKCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 465.6, ALogP 1.69, HBA 7, HBD 5, PSA 125.35, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1
InChIKey: ZUSCSFYLDYUECT-NRFANRHFSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in interleukin-1 beta-stimulated human A549 cell microsomes assessed as reduction in PGE2 production using PGH2 as substrate treated for 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514.46, ALogP 5.03, HBA 6, HBD 2, PSA 106.87, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1C
InChIKey: LJSYRGXNNVAHKA-QFIPXVFZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in interleukin-1 beta-stimulated human A549 cell microsomes assessed as reduction in PGE2 production using PGH2 as substrate treated for 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 528.48, ALogP 5.37, HBA 6, HBD 1, PSA 98.08, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=S)N1
InChIKey: BQIVJOPYYORORN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in interleukin-1 beta-stimulated human A549 cell microsomes assessed as reduction in PGE2 production using PGH2 as substrate treated for 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.52, ALogP 5.19, HBA 6, HBD 2, PSA 89.8, QED 0.25
Compound (SMILES): [O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FIIJQHSUFMYWQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.92, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: SCZPZJODHBFEBR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 266.3, ALogP 2.99, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): C[N+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIKey: JRRNZNSGDSFFIR-FSRHSHDFSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): C[N+]1(C)CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIKey: JRRNZNSGDSFFIR-FYZYNONXSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](O)(=S)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LINQALDDRNLFQP-UDISVJFJSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 521.28, ALogP -1.4, HBA 13, HBD 7, PSA 252.83, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](O)(=S)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LINQALDDRNLFQP-KAUSDDJZSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 521.28, ALogP -1.4, HBA 13, HBD 7, PSA 252.83, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JBXXUOXTTXECHF-FGPCVGTKSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 590.17, ALogP -0.27, HBA 13, HBD 7, PSA 252.83, QED 0.15
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JBXXUOXTTXECHF-LDJOHHLFSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 590.17, ALogP -0.27, HBA 13, HBD 7, PSA 252.83, QED 0.15
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
InChIKey: CJFOFYSODKGYDA-IOSLPCCCSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 521.28, ALogP -1.4, HBA 13, HBD 7, PSA 252.83, QED 0.2
Compound (SMILES): CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: BXYDVWIAGDJBEC-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.42, ALogP 2.29, HBA 5, HBD 1, PSA 66.71, QED 0.57
Compound (SMILES): CCN(CC)CCNC(=O)c1cccn2c(=O)c3ccccc3nc12
InChIKey: HWAYBPSEDLQTNJ-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 338.41, ALogP 1.92, HBA 5, HBD 1, PSA 66.71, QED 0.7
Compound (SMILES): CN(C)CCOC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: UJFSPWWMVCSPFD-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 361.4, ALogP 2.72, HBA 6, HBD 0, PSA 63.91, QED 0.41
Compound (SMILES): CN(C)CCN(C)C(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: HHHOSJFOQVRKIN-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 374.44, ALogP 2.63, HBA 5, HBD 0, PSA 57.92, QED 0.52
Compound (SMILES): CCN(CCN(C)C)C(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: XCQOLHONWRNHIG-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.47, ALogP 3.02, HBA 5, HBD 0, PSA 57.92, QED 0.49
Compound (SMILES): O=C(NCCn1ccnc1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: ZTTNRKBKTLNNOF-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.41, ALogP 2.63, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): O=C(NCCc1cccnc1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: JWSYTXYIBVSVJR-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 394.43, ALogP 3.37, HBA 5, HBD 1, PSA 76.36, QED 0.47
Compound (SMILES): O=C(NCCc1ccccn1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: ULZAEDZUQQVQJD-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.43, ALogP 3.37, HBA 5, HBD 1, PSA 76.36, QED 0.47
Compound (SMILES): O=C(NCCN1CCNC1=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: HLWKVUFQFSYKFH-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 401.43, ALogP 1.76, HBA 5, HBD 2, PSA 95.81, QED 0.51
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: MEAJDCQREQYNNH-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 432.48, ALogP 4.45, HBA 4, HBD 2, PSA 79.26, QED 0.4
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: HVPNYGPYDGPRDO-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.44, ALogP 1.78, HBA 6, HBD 1, PSA 97.61, QED 0.53
Compound (SMILES): CN(C)CCCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: PTDYOSCIUCOUFB-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 388.47, ALogP 3.07, HBA 5, HBD 1, PSA 66.71, QED 0.41
Compound (SMILES): CN(C)CCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: XVGSCMMLGFRPFR-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 374.44, ALogP 2.68, HBA 5, HBD 1, PSA 66.71, QED 0.43
Compound (SMILES): CN1CCCC1CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: FCWDGRZECVKNPO-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.48, ALogP 3.22, HBA 5, HBD 1, PSA 66.71, QED 0.53
Compound (SMILES): CN(C)CCCN(C)C(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: SJJQXAOOKJWUAB-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 33850 nM (pChEMBL 4.46999979019165)
Descriptors: MW 388.47, ALogP 3.02, HBA 5, HBD 0, PSA 57.92, QED 0.49
Compound (SMILES): O=C(NC1CNC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: BNXCVFYAJFUJGK-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.37, ALogP 1.7, HBA 5, HBD 2, PSA 75.5, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)CC1
InChIKey: NUKUDYATSNPVIG-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 386.46, ALogP 2.82, HBA 5, HBD 1, PSA 66.71, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CC(NC(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)C1
InChIKey: NYZGVKORMKPUQU-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.49, ALogP 3.35, HBA 6, HBD 1, PSA 93.01, QED 0.48
Compound (SMILES): CC(C)N1CCN(C(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)CC1
InChIKey: JFGHZYXCOQFYFA-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 3.17, HBA 5, HBD 0, PSA 57.92, QED 0.49
Compound (SMILES): CN1CCC(N(C)C(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)C1
InChIKey: JCTNIPHUVLTFRA-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 41990 nM (pChEMBL 4.380000114440918)
Descriptors: MW 386.46, ALogP 2.78, HBA 5, HBD 0, PSA 57.92, QED 0.5
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)C1
InChIKey: WGQBIIIENKBDDJ-KRWDZBQOSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.46, ALogP 2.78, HBA 5, HBD 0, PSA 57.92, QED 0.5
Compound (SMILES): CCN(CC)C1CCN(C(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)C1
InChIKey: OAJTVMLBAZMIAU-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 414.51, ALogP 3.56, HBA 5, HBD 0, PSA 57.92, QED 0.48
Compound (SMILES): O=C(NCCN1CCCCC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: TXTDKLMFBBYADC-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.48, ALogP 3.22, HBA 5, HBD 1, PSA 66.71, QED 0.53
Compound (SMILES): O=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: QTAFSEJFKCZGEE-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.46, ALogP 2.83, HBA 5, HBD 1, PSA 66.71, QED 0.55
Compound (SMILES): CCN(CC)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: HQLRYFKVXYDKRV-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.47, ALogP 3.07, HBA 5, HBD 1, PSA 66.71, QED 0.52
Compound (SMILES): CC(CN(C)C)NC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: NAZSUSPAXCYQQA-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.44, ALogP 2.68, HBA 5, HBD 1, PSA 66.71, QED 0.56
Compound (SMILES): CC(CNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12)N(C)C
InChIKey: DIHLEIRADLVBRW-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.44, ALogP 2.68, HBA 5, HBD 1, PSA 66.71, QED 0.56
Compound (SMILES): CC(C)N(CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12)C(C)C
InChIKey: UTMWPORTWADFBY-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.53, ALogP 3.85, HBA 5, HBD 1, PSA 66.71, QED 0.49
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: KXSCXXIFXNDHCZ-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.45, ALogP 2.06, HBA 6, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): CN1CCN(CCNC(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)CC1
InChIKey: QUYXHGPHIJMFOU-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.5, ALogP 1.98, HBA 6, HBD 1, PSA 69.95, QED 0.52
Compound (SMILES): COCCN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: UIZOCZLARAMGLG-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 404.47, ALogP 2.31, HBA 6, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): Cc1nc(C(F)(F)F)c(-c2nc[nH]n2)s1
InChIKey: WGGLFBHKWDZGCX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 251000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 234.21, ALogP 2.26, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): Cc1nn(C)cc1-c1cc[nH]n1
InChIKey: LNJKDWJFZASOPC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 162.2, ALogP 1.12, HBA 3, HBD 1, PSA 46.5, QED 0.68
Compound (SMILES): Cn1nccc1-c1cc[nH]n1
InChIKey: SMCLTXSMCNJKEU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 148.17, ALogP 0.81, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): Cc1nc(C)c(-c2cc[nH]n2)s1
InChIKey: XZLKZEOPTRHRHG-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.25, ALogP 2.15, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1
InChIKey: UVXUYONHJCGLGM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current after 5 mins by patch-clamp method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 436.58, ALogP 2.06, HBA 6, HBD 0, PSA 83.05, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(C)(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1
InChIKey: CPSGCDLKARETBW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current after 5 mins by patch-clamp method
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 450.61, ALogP 2.45, HBA 6, HBD 0, PSA 83.05, QED 0.7
Compound (SMILES): COC(=O)N1CCC(C)(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1
InChIKey: GFUMOPVVRFRDRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current after 5 mins by patch-clamp method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 436.58, ALogP 2.06, HBA 6, HBD 0, PSA 83.05, QED 0.72
Compound (SMILES): CC(C)OC(=O)N1CCC(C)(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1
InChIKey: GKQPPHRQSZDMNP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current after 5 mins by patch-clamp method
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 464.63, ALogP 2.84, HBA 6, HBD 0, PSA 83.05, QED 0.68
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6CCCN6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RQMGPIZRCLARIR-YCUVPHTGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 23510 nM (pChEMBL 4.630000114440918)
Descriptors: MW 581.84, ALogP 6.8, HBA 6, HBD 1, PSA 81.7, QED 0.37
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)Cc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZNEHQDREEGGBJP-SJYWEGTMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 20690 nM (pChEMBL 4.679999828338623)
Descriptors: MW 631.9, ALogP 7.62, HBA 6, HBD 1, PSA 95.69, QED 0.34
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N(CC(F)(F)F)CC(F)(F)F
InChIKey: YJRAKWMPTOTBPI-ZPUQHVIOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.27, ALogP 3.94, HBA 3, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: WKJZYNVZBOIMRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 325.41, ALogP 4.34, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C1CC[C@@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2CC2)C3)C1
InChIKey: URRUFILTYRZJKZ-VQTJNVASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta-opioid receptor (unknown origin)
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 311.43, ALogP 3.04, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: PXIODNLTTYWACV-KAYWLYCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta-opioid receptor (unknown origin)
Measurement: Ki = 0.941 nM (pChEMBL 9.029999732971191)
Descriptors: MW 396.53, ALogP 4.64, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: KEMHLKRQXZCNPA-XNMGPUDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta-opioid receptor (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: NKULORCVXYNKSU-LOYHVIPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta-opioid receptor (unknown origin)
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 432.57, ALogP 5.43, HBA 3, HBD 1, PSA 36.36, QED 0.46
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@]2(Cc2ccc(O)cc23)C1
InChIKey: NJSFZRCPGDKHSE-DNQXCXABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta-opioid receptor (unknown origin)
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 356.47, ALogP 3.86, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): Fc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CCNC1
InChIKey: AYKQXOKTTGHBAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as tolbutamide conversion to 4-hydroxy tolbutamide preincubated for 10 mins followed by NADPH addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.84, ALogP 4.55, HBA 3, HBD 1, PSA 26.19, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1Cl
InChIKey: UEBSFCVHMRZVIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 321.76, ALogP 5.52, HBA 3, HBD 1, PSA 46.26, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1
InChIKey: TWACCSCUXLTNIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 349.41, ALogP 4.57, HBA 4, HBD 0, PSA 60.17, QED 0.54
Compound (SMILES): COc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1Cl
InChIKey: BMYKGYMFFKYRJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 335.79, ALogP 5.82, HBA 3, HBD 0, PSA 35.26, QED 0.47
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: GFFXCPIMXLSUGF-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 in presence of 0.01% human serum albumin
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 460.96, ALogP 6.23, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3ncnn3C)cc2)c1
InChIKey: VYJGZGJDHXRHEK-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in mouse A9 cells by inositol phosphate accumulation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.95, ALogP 5.63, HBA 5, HBD 1, PSA 77.24, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)c1
InChIKey: QWPQICKVJSVYNB-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in mouse A9 cells by inositol phosphate accumulation assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.94, ALogP 5.02, HBA 6, HBD 1, PSA 90.13, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2nccn2C)cc1
InChIKey: YQUGGIHTWWLTGE-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in mouse A9 cells by inositol phosphate accumulation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.53, ALogP 6.06, HBA 6, HBD 1, PSA 77.24, QED 0.32
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2nnnn2C)cc1
InChIKey: NFNHWQWSKQIOKD-SFHVURJKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in mouse A9 cells by inositol phosphate accumulation assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 503.51, ALogP 4.85, HBA 8, HBD 1, PSA 103.02, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ccon2)cc1
InChIKey: BMLGZNVPWRUVNM-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in mouse A9 cells by inositol phosphate accumulation assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 488.49, ALogP 6.31, HBA 6, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2cnco2)cc1
InChIKey: CMBKWOVNBBMKPI-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in mouse A9 cells by inositol phosphate accumulation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.49, ALogP 6.31, HBA 6, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): COc1ccc(NC(=N)c2cccs2)cc1CSC1CCCC1
InChIKey: LCAOFTNPSRQAMH-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.52, ALogP 5.37, HBA 4, HBD 2, PSA 45.11, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c2c1CC[C@@H](N(C)C)C2
InChIKey: DUNOTSIJXJAZFG-CQSZACIVSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.95, ALogP 3.58, HBA 5, HBD 1, PSA 67.87, QED 0.77