lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(C)c1C
InChIKey: NCSFMOQPIRSCAX-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.56, ALogP 4.77, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1cc(C)c(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIKey: SKEHAMNORHPEGX-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 474.56, ALogP 4.77, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1c(C)cc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIKey: MCJBGFFYRJASCF-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 474.56, ALogP 4.77, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)Nc2cc(CC(=O)O)ccc2Cl)c1C
InChIKey: ATEWBGFTNCNDLW-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 494.98, ALogP 5.11, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(CC(=O)O)ccc2Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: SNYPIGRUBSRSAK-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 494.98, ALogP 5.11, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(O)cc1
InChIKey: ZHHRPVBWMDMZBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.35, ALogP 2.04, HBA 4, HBD 4, PSA 85.75, QED 0.39
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(C(F)(F)F)cc1
InChIKey: QXKULHMXBIMLQO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.35, ALogP 3.35, HBA 3, HBD 3, PSA 65.52, QED 0.56
Compound (SMILES): Cc1cnc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)c(C)c1
InChIKey: OWEZURWNYQWWNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.47, ALogP 5.17, HBA 5, HBD 0, PSA 52.83, QED 0.43
Compound (SMILES): COc1ccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)nc1
InChIKey: RTNYSNRMZBOTJO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 404.45, ALogP 4.56, HBA 6, HBD 0, PSA 62.06, QED 0.43
Compound (SMILES): Cc1cccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1
InChIKey: JIERRIRFENJBGS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 388.45, ALogP 4.86, HBA 5, HBD 0, PSA 52.83, QED 0.45
Compound (SMILES): Cc1cccc(COc2ccc(-c3nn(CCCF)cc3-c3ccncc3)cc2)n1
InChIKey: GIFXNIAGKRIWTN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.47, ALogP 5.25, HBA 5, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): COc1ccc(COc2ccc(-c3nn(CC(F)(F)F)cc3-c3ccncc3)cc2)nc1
InChIKey: JGFIGCOBXRKPFI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.43, ALogP 5.16, HBA 6, HBD 0, PSA 62.06, QED 0.4
Compound (SMILES): FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3cccc(Br)n3)cc2)n1
InChIKey: JPMVMAONVLPNFR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.32, ALogP 5.32, HBA 5, HBD 0, PSA 52.83, QED 0.36
Compound (SMILES): FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3cccc(C(F)(F)F)n3)cc2)n1
InChIKey: QRBPKZZGAPPQLW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.42, ALogP 5.57, HBA 5, HBD 0, PSA 52.83, QED 0.35
Compound (SMILES): FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3cccc(C4CC4)n3)cc2)n1
InChIKey: LQXFYXGYPVHEKJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 414.48, ALogP 5.43, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): COc1cccnc1COc1ccc(-c2nn(CC(F)(F)F)cc2-c2ccncc2)cc1
InChIKey: RARHAHMFCRRNBY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.43, ALogP 5.16, HBA 6, HBD 0, PSA 62.06, QED 0.4
Compound (SMILES): COc1cccnc1COc1ccc(-c2nn(CCCF)cc2-c2ccncc2)cc1
InChIKey: LDCRWOCHZOKPCU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 418.47, ALogP 4.95, HBA 6, HBD 0, PSA 62.06, QED 0.38
Compound (SMILES): COc1ccc(COc2ccc(-c3nn(CCCF)cc3-c3ccncc3)cc2)nc1
InChIKey: RXVPQHPBEQUBMD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.47, ALogP 4.95, HBA 6, HBD 0, PSA 62.06, QED 0.38
Compound (SMILES): COc1cccnc1COc1ccc(-c2nn(CCF)cc2-c2ccncc2)cc1
InChIKey: SIVBTGBSMDUKON-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.45, ALogP 4.56, HBA 6, HBD 0, PSA 62.06, QED 0.43
Compound (SMILES): FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ncccc3F)cc2)n1
InChIKey: SQYFTBKDXCODEM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.41, ALogP 4.69, HBA 5, HBD 0, PSA 52.83, QED 0.46
Compound (SMILES): FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc(Br)cn3)cc2)n1
InChIKey: SQPLCAZABPNRHV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.32, ALogP 5.32, HBA 5, HBD 0, PSA 52.83, QED 0.38
Compound (SMILES): N#Cc1ccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)nc1
InChIKey: FBRVGTXGPHOZGH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.43, ALogP 4.43, HBA 6, HBD 0, PSA 76.62, QED 0.46
Compound (SMILES): FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc(C(F)(F)F)cn3)cc2)n1
InChIKey: KOIGJEKJDZLWRT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.42, ALogP 5.57, HBA 5, HBD 0, PSA 52.83, QED 0.35
Compound (SMILES): FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc(C4CC4)cn3)cc2)n1
InChIKey: GOPZIRXQPBOORF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 414.48, ALogP 5.43, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): COc1cccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1
InChIKey: IWHSMTDCHWZUDR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 404.45, ALogP 4.56, HBA 6, HBD 0, PSA 62.06, QED 0.43
Compound (SMILES): CCOc1cccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1
InChIKey: LCGJPIRXLGNTOZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.47, ALogP 4.95, HBA 6, HBD 0, PSA 62.06, QED 0.38
Compound (SMILES): N#Cc1cccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1
InChIKey: VWNLCNQLVSUXGB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 399.43, ALogP 4.43, HBA 6, HBD 0, PSA 76.62, QED 0.46
Compound (SMILES): COc1ccc(Br)c(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1
InChIKey: YRPVOUBCSHQTDH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 483.34, ALogP 5.33, HBA 6, HBD 0, PSA 62.06, QED 0.34
Compound (SMILES): Cc1cnc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)c(C)c1C
InChIKey: CSSLCJQGXMBANY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.5, ALogP 5.48, HBA 5, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): [18F]CCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: OKSASUFSNRSZFA-FMLNDMEQSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in baculovirus infected insect Sf9 cells using [3H]cAMP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 424.48, ALogP 5.71, HBA 5, HBD 0, PSA 52.83, QED 0.34
Compound (SMILES): FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: OKSASUFSNRSZFA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: HTRF Assay: The PDE enzymatic reaction was carried out in assay buffer (20 mM Tris-HCl pH7.5, 10 mM MgCl2, 0.1% bovine serum albumin) containing enzyme and substrate. The PDE enzymes concentration ranged from 10 pM-250 pM, depending on each enzyme's specific activity. The substrate cyclic nucleotide (cAMP or cGMP) concentration used in the assay was 20 nM for PDE10, and 100 nM for other PDEs. The inhibitory effect of compound was determined by incubating various concentration of inhibitor in the enzymatic assay. Typically, compound was serial diluted in DMSO then further diluted in assay buffer. Next, the compound at varying concentration was mixed with PDE enzyme. The reaction was initiated by addition of cyclic nucleotide substrate, and incubated for 60 minutes at 29° C. The reaction was stopped by addition of lysis buffer from assay kit. The cAMP-d2 and anti-cAMP cryptate in the lysis buffer detected the level of cAMP left from the PDE hydrolysis reaction.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 424.48, ALogP 5.71, HBA 5, HBD 0, PSA 52.83, QED 0.34
Compound (SMILES): Cc1cnc(COc2ccc(-c3nn(CC[18F])cc3-c3ccncc3)cc2)c(C)c1
InChIKey: OWEZURWNYQWWNB-FNNGWQQSSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.47, ALogP 5.17, HBA 5, HBD 0, PSA 52.83, QED 0.43
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: RCAZOLSIRITUKZ-VHVJLOLGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 678.82, ALogP 4.31, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1
InChIKey: FLLNPTJXMMMUIQ-FMOZQJFPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 676.8, ALogP 4.06, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): Cc1nsc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: ZXQCCIHUTQZQLB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.56, ALogP 6.18, HBA 6, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-n5cncn5)cc4)nc32)cc1
InChIKey: QVXKOSZHSRZAMP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.49, ALogP 4.94, HBA 6, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccncc5)cc4)nc32)cc1
InChIKey: MDYKQNGPSKEVEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 383.52, ALogP 6.42, HBA 4, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccnnc5)cc4)nc32)cc1
InChIKey: LYZYXCFOEGJVJH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.51, ALogP 5.81, HBA 5, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Br.Cc1cc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)nc(C)n1
InChIKey: JJLOONXSXFVAEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): Br.Cc1ncc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: OMJILNLSTSVOCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 2868 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@@H]2OC(C)(C)O[C@H]3C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C4=C3[C@@]2(C)[C@]1(C)CC4=O
InChIKey: UPFROXHCAPHGNO-MHOQKGQJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 570.77, ALogP 6.02, HBA 7, HBD 0, PSA 95.97, QED 0.36
Compound (SMILES): CCCCOC(=O)C(C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O
InChIKey: MAUFFTGQSVHXFC-AWLFVXQHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 628.8, ALogP 5.14, HBA 9, HBD 1, PSA 141.11, QED 0.26
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O
InChIKey: HUTCYUJPLOTDMX-SPPZYOJVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 21110 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.7, ALogP 7.32, HBA 2, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: JVGJXXNUVVQEIG-MCKXIFHVSA-N
Target: Bile acid receptor/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Mus musculus
UniProt: Q60641
Assay: Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cells assessed as induction of transcriptional activity after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.7, ALogP 6.41, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: BLTRPNNWBNKAEH-LCWRUPSGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 458.73, ALogP 6.42, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: KASALCUNLBTNAA-LIPCCPSCSA-N
Target: Bile acid receptor/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Mus musculus
UniProt: Q60641
Assay: Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cells assessed as induction of transcriptional activity after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.71, ALogP 5.6, HBA 4, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)CO
InChIKey: AZPOACUDFJKUHJ-GPEQXWBKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 31030 nM (pChEMBL 4.510000228881836)
Descriptors: MW 456.71, ALogP 6.63, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): CCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O
InChIKey: CYIDHGULAFNHLR-CGMRBEOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 11580 nM (pChEMBL 4.940000057220459)
Descriptors: MW 502.74, ALogP 6.01, HBA 5, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): CCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
InChIKey: PFVUOICHJASGEX-PRZQFCORSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 500.72, ALogP 6.21, HBA 5, HBD 1, PSA 80.67, QED 0.33
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: PHKSNMJTGYQRRJ-FQEVSTJZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.98, ALogP 5.11, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: OQOSBTADWVKSLN-LJQANCHMSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.93, ALogP 5.06, HBA 5, HBD 2, PSA 94.09, QED 0.49
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc32)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: NBBSWWMRIVXHLD-GOSISDBHSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.93, ALogP 5.39, HBA 4, HBD 2, PSA 84.86, QED 0.49
Compound (SMILES): Cc1cc(OC[C@@H]2Cc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: KYIOSDHREIOMNK-FQEVSTJZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.93, ALogP 5.22, HBA 4, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): Cc1cc(OCC2Oc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: XSFZHYKNQFWKCB-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.91, ALogP 5.01, HBA 5, HBD 2, PSA 94.09, QED 0.51
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(C)(C)C(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: BXYBFNHPEXVZMH-SFHVURJKSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 529.42, ALogP 5.88, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(C)(C)C(=O)O)ccc2Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: LOZKTERWUJKZQM-FQEVSTJZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 523.03, ALogP 5.85, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C(C)(C)C(=O)O)ccc1Cl
InChIKey: IRJQIDIZSMYCII-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.03, ALogP 5.85, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C3(C(=O)O)CC3)ccc2Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: IPTWJYYQBCMAJP-FQEVSTJZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 521.01, ALogP 5.6, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(C(=O)O)CC2)ccc1Cl
InChIKey: GUWAOSSGBYSTNR-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 521.01, ALogP 5.6, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(F)(F)C(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: AWGFVNBSZWQCDL-INIZCTEOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 537.35, ALogP 5.7, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)[C@H](COc1cc(C)c(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(C)c1)CO2
InChIKey: NXTVJLPVVYHNJC-LJQANCHMSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.96, ALogP 5.7, HBA 4, HBD 2, PSA 84.86, QED 0.45
Compound (SMILES): COc1ccc(Cc2ccccc2)cc1
InChIKey: GQLYCRTUQGSDSM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as increase in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: AC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 198.26, ALogP 3.29, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C(F)(F)F)n3c2n1
InChIKey: OXQHUSMIVFYSJK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 372.35, ALogP 4.59, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: IYYROKXNJZBPGJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 338.8, ALogP 4.22, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4OC)n3c2n1
InChIKey: CEDPQOAAUSEXPN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 334.38, ALogP 3.58, HBA 6, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4OC(F)(F)F)n3c2n1
InChIKey: KVQOOHOAWKKRAQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 388.35, ALogP 4.47, HBA 6, HBD 0, PSA 61.54, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C(N)=O)n3c2n1
InChIKey: MRTYTTCXBBBUON-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1
InChIKey: MHBOLMRBSQYNJE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.35, ALogP 4.59, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccccc4Cl)n3c2n1
InChIKey: INRSGLNDAUKKFJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 392.77, ALogP 4.93, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: IVUDESFQCKKLHE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 427.21, ALogP 5.59, HBA 5, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: RYTQEZNQUVMBSA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 410.76, ALogP 5.07, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4cc(F)ccc4Cl)n3c2n1
InChIKey: VJJRKPCCZNXZKA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 410.76, ALogP 5.07, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): COc1ccc(Cl)c(-c2nc(C(F)(F)F)c3c(C)nc4ccc(OC)nc4n23)c1
InChIKey: RPRWDECRYAMVMA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 422.79, ALogP 4.94, HBA 6, HBD 0, PSA 61.54, QED 0.47
Compound (SMILES): COc1ccc2nc(C(F)(F)F)c3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: RMDSNENKGQYVPN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 392.77, ALogP 4.93, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): COc1ccc2nc(C(F)F)c3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: LDBXDKOHGLAACS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 374.78, ALogP 4.85, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): COc1ccc2nc(C#N)c3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: FUIPSYTUCLZFMN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.78, ALogP 3.79, HBA 6, HBD 0, PSA 76.1, QED 0.55
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccn4C)n3c2n1
InChIKey: QLMQWJMFOGJTAL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 307.36, ALogP 2.91, HBA 6, HBD 0, PSA 57.24, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cn[nH]c4)n3c2n1
InChIKey: PFHNYXFZVYZXGX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 294.32, ALogP 2.29, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)n[nH]c4C)n3c2n1
InChIKey: ZMWZDEJCMAPCAG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 322.37, ALogP 2.91, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)noc4C)n3c2n1
InChIKey: COKUDYZZTUTYCB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 323.36, ALogP 3.17, HBA 7, HBD 0, PSA 78.34, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-NRFANRHFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-OAQYLSRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F
InChIKey: BCWFWNBNYVPLRF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C)c2[nH]1)C(F)(F)F
InChIKey: AXAIJGRNQQORMC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C(F)(F)F)c2[nH]1)C(F)(F)F
InChIKey: WPABLAUGQPSKHQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F
InChIKey: UVNQTHIANKSLKK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cccc2[nH]1)C(F)(F)F
InChIKey: SMYUZCJLGBMSME-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C(F)(F)F)cccc2[nH]1)C(F)(F)F
InChIKey: WHCDWQKQXRPMKS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3ccccc3F)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: QEPLZHHTJKDYDV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 3.16, HBA 7, HBD 2, PSA 111.65, QED 0.42
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: IMEJCGXQUNKMSK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.37, ALogP 4.17, HBA 5, HBD 2, PSA 93.19, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc(OC)c1
InChIKey: VJVYIXMHCIDSBH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.43, ALogP 3.29, HBA 6, HBD 2, PSA 102.42, QED 0.45
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: MWGJHKKJZWFJNE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 497.45, ALogP 3.29, HBA 7, HBD 2, PSA 111.65, QED 0.41