lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1N1CCOCC1
InChIKey: CLYZVNJXJPXTED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.6, ALogP 3.36, HBA 8, HBD 0, PSA 49.66, QED 0.43
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4)C3C2)nnc1C1CCOCC1
InChIKey: BGRFOPBDZYUOMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by CYPEX assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.62, ALogP 3.4, HBA 7, HBD 0, PSA 46.42, QED 0.5
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1C1CCOCC1
InChIKey: AJEQJTPMMJPNLR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 445.61, ALogP 3.54, HBA 7, HBD 0, PSA 46.42, QED 0.48
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCCC1
InChIKey: IONCAKHVNMAPQA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.62, ALogP 5.18, HBA 6, HBD 0, PSA 37.19, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCCCC1
InChIKey: QRRCESJWXMIGPS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 493.64, ALogP 5.57, HBA 6, HBD 0, PSA 37.19, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1C1CCCCC1
InChIKey: XUKSGYGUDPUQCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 443.64, ALogP 4.69, HBA 6, HBD 0, PSA 37.19, QED 0.46
Compound (SMILES): CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C
InChIKey: FTDVJTZJKKOHSY-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-tagged human ATAD2 using H4KAc 5/8/12/16 peptide as substrate incubated overnight by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.63, ALogP 3.4, HBA 10, HBD 1, PSA 115.76, QED 0.34
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1ncn2CC
InChIKey: MJFNWOLXWYRXQS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human BRD3 bromodomain2 using H4KAc 5/8/12/16 peptide as substrate incubated overnight by HTRF assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIKey: ZUHFEYWVQFKDLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged human BRD4 bromodomain2 using H4KAc 5/8/12/16 peptide as substrate incubated overnight by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 304.74, ALogP 1.61, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): Nc1nc(-c2cc(C(=O)O)ccn2)cs1
InChIKey: FAOZNCYQMCTIBT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 221.24, ALogP 1.49, HBA 5, HBD 2, PSA 89.1, QED 0.8
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(F)cc1
InChIKey: NLGUSOLKPNWPKR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 378.41, ALogP 2.32, HBA 6, HBD 1, PSA 79.7, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)cc5)CC4)cn3)nccc12
InChIKey: MIHKHZZRKYZHJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 448.96, ALogP 3.65, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccs5)CC4)cn3)nccc12
InChIKey: XIVQRYFYMNIDET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.52, ALogP 2.99, HBA 7, HBD 1, PSA 79.7, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12
InChIKey: RLRGPZGIQMEBLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 469.38, ALogP 4.23, HBA 6, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(Cl)c5)CC4)cn3)nccc12
InChIKey: LDSDVQOOEYCWQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=C(O)c1ccncc1NCc1ccccc1
InChIKey: WQXQGYTXHBAVJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 228.25, ALogP 2.39, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)c1ccncc1NCc1ccco1
InChIKey: ZNWWSWJQMFNZDV-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full length His-MBP-att-EGLN3 (1 to 239 residues) (unknown origin) in Escherichia coli BL21(DE3)pRR692 cells assessed as hydroxylation of the cy-5 labelled C-terminal oxygen dependent domain of substrate Hif2A preincubated for 30 mins followed by substrate addition measured after 40 mins by TR-FRET assay
Measurement: IC50 >= 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 218.21, ALogP 1.98, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): Cc1ccsc1CNc1cnccc1C(=O)O
InChIKey: IDVBVEOFBRZZEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): O=C(O)c1cccnc1NCc1ccco1
InChIKey: IQHMQGUDRIPWGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of full length human HALO-tagged KDM5C1 expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.98, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): Cc1ccsc1CNc1ncccc1C(=O)O
InChIKey: GIDVSGXIJGUURN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: USQOVYLRWBOSQC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: In Vitro Human FAAH Fluorescent Assay: Human recombinant FAAH was obtained from a HEK-293 FAAH-1 overexpressing stable cell line. Cells were grown in DMEM medium containing 10% FBS, 1% pen/strep, 1% glutamine and 500 μg/mL G418. To obtain membrane preparation cells were scraped off with cold phosphate-buffered saline (PBS) and collected by centrifugation (500×g, 10 minutes, 4° C.); the cell pellet was re-suspended in 20 mM Tris-HCl pH 7.4, 0.32 M sucrose, disrupted by sonication (10 pulses, 5 times) and centrifuged (800×g, 15 minutes, 4° C.); the collected supernatant was centrifuged at 105,000×g for 1 h at 4° C. and the pellet was re-suspended in PBS.The fluorescent assay to measure FAAH activity was performed in 96 wells black plates: 2.5 μg of human FAAH-1 membrane preparation were pre-incubated for 50 minutes at 37° C., in 180 μL of assay buffer (50 mM TrisHCl pH 7.4, 0.05% Fatty acid-free BSA) with 10 μL of inhibitor or 10 μL DMSO to measure FAAH total activity. The background (no activity) samples were prepared using 180 μL of assay buffer without human FAAH-1 and 10 μL of DMSO. The reaction was then started by the addition of 10 μL of substrate (AMC arachidonyl amide, N. 10005098, Cayman Chemical) dissolved in ethanol and used at a final concentration of 2 μM. The reaction was carried out for 30 minutes at 37° C. and fluorescence was measured with a Tecan Infinite M200 nanoquant plate reader (excitation wavelength 350 nm/emission wavelength 460 nm).
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 387.45, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: YDQPYNOCHUULRC-KXFTWVOUSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 3962.67
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XSVRBMOJKPAIJX-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to wild type NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured at 10 mins by NanoBRET competition binding assay
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.49, ALogP 0.99, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: WGDUEUOSWFHQIH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemate Plus equipped with 384-channel head (Thermo Scientific). The final top concentration of test compounds in the assay was 10 uM. Positive control (100% inhibition standard) was 1 mM final concentration of SAH and negative control (0% inhibition standard) contained 1 uL of DMSO. Test compounds were then incubated for 30 minutes with 40 uL per well of wild-type EZH2 (final concentration was 4 nM), Y641F EZH2 (final concentration was 0.1 nM) and A677G and A687V EZH2 (for each, final concentration was 2nM) and peptide in 1x assay buffer (20 mM BICINE pH =7.6, 1 mM DTT, 0.002% TWEEN 20 (generic: polysorbate 20), 0.005% BSG). For the wild-type EZH2 and A677G EZH2 assays, biotinylated peptide H3:21-44 with unmethylated K27 was present at a final concentration of 200 nM, while in the A687V EZH2 assay, biotinylated peptide H3.
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.63, ALogP 3.75, HBA 7, HBD 2, PSA 105.14, QED 0.39
Compound (SMILES): O=c1[nH]cnc2cnccc12
InChIKey: QMOPAFMMLWUTKI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 147.14, ALogP 0.32, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCC1CCCCC1
InChIKey: FNLUJRBWJBUJTC-LBPRGKRZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 268.36, ALogP 1.96, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1
InChIKey: QQBGNWWJANJWNY-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Affinity On-target Cellular interaction (Chemoproteomic competition binding assay (endogenous full-length BAZ2A from HuT78 extracts)) EUB0000267b BAZ2A
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 4.61, HBA 4, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: WRUWGLUCNBMGPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.56, ALogP 4.26, HBA 6, HBD 2, PSA 92.02, QED 0.42
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C
InChIKey: YUNQZQREIHWDQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Alphascreen assay. Binding to BRD1A (domain start/stop: E556-A688) by alphascreen assay
Measurement: IC50 = 127.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.32, ALogP 2.76, HBA 6, HBD 1, PSA 82.33, QED 0.68
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)cc1
InChIKey: KNVIUMWNYXDULF-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of BRPF3 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 499.55, ALogP 3.5, HBA 9, HBD 1, PSA 110.02, QED 0.4
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
InChIKey: GFOBMGVVDGTGAJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human His-tagged CREBBP expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.34, ALogP 3.24, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)O)cc(-c2ccoc2)c1
InChIKey: HEMBESATTQDKPY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human His-tagged CREBBP expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.4, ALogP 4.5, HBA 5, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC)cc(C(=O)O)c1
InChIKey: GTJKBLFFCRMRAD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human His-tagged CREBBP expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.39, ALogP 3.38, HBA 5, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): O=c1[nH]c(Oc2ccc(Cl)c(O)c2)nc2cnccc12
InChIKey: OZMKCTFOIBLWOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C catalytic domain (1 -764 aa) (unknown origin) expressed in Sf9 cells using H3K4Me3 peptide as substrate by RFMS assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.68, ALogP 2.47, HBA 5, HBD 2, PSA 88.1, QED 0.76
Compound (SMILES): CC(C)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cn1
InChIKey: PLQDLMAFBDRQSK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 1, PSA 80.76, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(C3CCCC3)c2)nc2cnccc12
InChIKey: ARDXICZNEUJDDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C catalytic domain (1 -764 aa) (unknown origin) expressed in Sf9 cells using H3K4Me3 peptide as substrate by RFMS assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 297.32, ALogP 2.42, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(CC3CCCCC3)c2)nc2cnccc12
InChIKey: IALMMJCSQDGXBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C catalytic domain (1 -764 aa) (unknown origin) expressed in Sf9 cells using H3K4Me3 peptide as substrate by RFMS assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.37, ALogP 2.89, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2cnccc12
InChIKey: ZTYRLXUTLYBVHH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full-length EGLN3 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2ncccc12
InChIKey: WUATWIOJLCSPRQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C catalytic domain (1 -764 aa) (unknown origin) expressed in Sf9 cells using H3K4Me3 peptide as substrate by RFMS assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 319.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N[C@H](CCCNC(=O)OCc2ccccc2)C(=O)NO)CC1
InChIKey: FWILDXURZVZYSC-JOCHJYFZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 3 hrs by fluorometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 544.63, ALogP 1.4, HBA 8, HBD 4, PSA 164.1, QED 0.19
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1
InChIKey: UGVOWFLXYXPRQV-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 30 mins by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.51, ALogP 0.11, HBA 7, HBD 2, PSA 116.98, QED 0.53
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DNWPSPOTOOQJAD-RPBOFIJWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant full lenght human PDE9A using fluorescent labeled cGMP as substrate after 15 mins by IMAP assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 488.6, ALogP 5.52, HBA 6, HBD 1, PSA 65.76, QED 0.4
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)nc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: HLJDFQMSWCGSIM-SJORKVTESA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant full lenght human PDE9A using fluorescent labeled cGMP as substrate after 15 mins by IMAP assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.48, ALogP 4.27, HBA 7, HBD 1, PSA 78.65, QED 0.6
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OUNXNLRJDVSZSN-MOPGFXCFSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant full lenght human PDE9A using fluorescent labeled cGMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.49, ALogP 4.88, HBA 6, HBD 1, PSA 65.76, QED 0.58
Compound (SMILES): COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: FENXDXHDXYVGRJ-BLVKFPJESA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 bromodomain 1 L110I mutant (unknown origin) expressed in competent Escherichia coli DH5-alpha cells by isothermal titration calorimetry
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.89, ALogP 3.94, HBA 7, HBD 0, PSA 78.6, QED 0.59
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RJKWLGFYXTZMOU-RPWUZVMVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant full lenght human PDE9A using fluorescent labeled cGMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 489.58, ALogP 4.92, HBA 7, HBD 1, PSA 78.65, QED 0.43
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.O=P(O)(O)O
InChIKey: ZPIAAFIYOPWWJL-RFPXDPOKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant full lenght human PDE9A using fluorescent labeled cGMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 507.57, ALogP 5.06, HBA 7, HBD 1, PSA 78.65, QED 0.38
Compound (SMILES): CC(=O)NCCCCn1c2c(c3ccccc31)C(=O)NCC2
InChIKey: RYVLOOXFFIFQEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy competition binding assay
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 299.37, ALogP 1.84, HBA 3, HBD 2, PSA 63.13, QED 0.83
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIKey: MENNDDDTIIZDDN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.56, ALogP 5.02, HBA 6, HBD 1, PSA 67.77, QED 0.35
Compound (SMILES): CC1(c2nc(-c3ccccc3)c[nH]2)Cc2c([nH]c3ccccc23)C(C2CCOCC2)N1
InChIKey: VMVCWWJIBFEZGN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 412.54, ALogP 5.09, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIKey: HYQBRUSSCIAOOD-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to recombinant human BAZ2B expressed in bacterial system by bromoscan assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 642.78, ALogP 5, HBA 11, HBD 1, PSA 122.49, QED 0.17
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCC(=O)NO
InChIKey: FWXZZFONXWYSEF-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.38, HBA 7, HBD 2, PSA 96.81, QED 0.34
Compound (SMILES): O=C(O)c1ccnc(-c2cc(NC(=O)c3ccc(O)cc3)ccc2O)c1
InChIKey: MXKVATSZRALAIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (1 to 797 residues) (unknown origin) expressed in insect sf21 cells using ARTK(Me3)QTARKSTGGKAPRK peptide/ 100 uM alpha-ketoglutarate as substrate/cofactor incubated for 45 mins by MALDI assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.33, ALogP 3.11, HBA 5, HBD 4, PSA 119.75, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)no1
InChIKey: SXVDKQLIPBWXCB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) expressed in Escherichia coli using Biotin H3 (28 to 48 residues) Me2 KDM2A Cognate Ligande/10 uM alpha-ketoglutarate as substrate/cofactor preincubated for 15 mins followed by substrate addition measured after 30 mins by alphascreen assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 339.31, ALogP 2.7, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)c1
InChIKey: QSWJSOQQNWMPME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) expressed in Escherichia coli using H3 (21 to 44 residues) K27Me3-GGK-Biotin JMJD3 Cognate Ligand/10 uM alpha-ketoglutarate as substrate/cofactor preincubated for 5 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.38, ALogP 3.34, HBA 5, HBD 3, PSA 108.75, QED 0.57
Compound (SMILES): COCC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: HHHINYOXTBYXCI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of N-terminal His6-tagged full-length FIH (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using SMDESGLPQLTSYDCEVNAPIQGSRNLLQGEELLRALDQVN peptide/100 uM alpha-ketoglutarate as substrate/cofactor incubated for 45 mins by MALDI assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 302.29, ALogP 1.74, HBA 5, HBD 3, PSA 108.75, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: KWHVUGFDWSYWJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) expressed in Escherichia coli using Biotin H3 (28 to 48 residues) Me2 KDM2A Cognate Ligande/10 uM alpha-ketoglutarate as substrate/cofactor preincubated for 15 mins followed by substrate addition measured after 30 mins by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.26, ALogP 2.11, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4)C3C2)n1C
InChIKey: SBCYNHCFJBYRJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at recombinant human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition measured after 1 hr by fluo-4 AM dye-based FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.57, ALogP 3.47, HBA 8, HBD 0, PSA 63.22, QED 0.43
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)n1C
InChIKey: GOLAHDQVVNCLCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.57, ALogP 4.49, HBA 8, HBD 0, PSA 63.22, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4F)C3C2)n1C
InChIKey: YTXILLIRPDSLHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at recombinant human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition measured after 1 hr by fluo-4 AM dye-based FLIPR assay
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 510.56, ALogP 4.63, HBA 8, HBD 0, PSA 63.22, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)n1C
InChIKey: FZEUFNLUEJZENL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.56, ALogP 3.61, HBA 8, HBD 0, PSA 63.22, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cccc(C#N)c4)C3C2)n1C
InChIKey: QCALWRVXYCHRSG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 449.58, ALogP 3.34, HBA 9, HBD 0, PSA 87.01, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cnccn1
InChIKey: IYZBRQAAJGEDNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIKey: MGPBHFVVGJDFMY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIKey: QNDFBMWALLMDKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.65, ALogP 3.75, HBA 9, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4F)C3C2)nnc1-c1cnccn1
InChIKey: OMXJWXICMCUBRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.55, ALogP 3.24, HBA 8, HBD 0, PSA 62.97, QED 0.4
Compound (SMILES): CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(C)C2)C1
InChIKey: YKNAKDFZAWQEEO-IBGZPJMESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Affinity Biochemical interaction (ITC) EUB0000195c CREBBP
Measurement: Kd = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.59, ALogP 4.22, HBA 6, HBD 0, PSA 60.47, QED 0.61
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)nnc1-c1cccnc1
InChIKey: UFUQIVBOXLXINJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 3-butyryl-7-methoxycoumarin as substrate by CYPEX assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 488.58, ALogP 4.59, HBA 7, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cc[nH]c(=O)c1
InChIKey: CRAJXQNFXAOYDL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at recombinant human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition measured after 1 hr by fluo-4 AM dye-based FLIPR assay
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.58, ALogP 3.88, HBA 7, HBD 1, PSA 70.05, QED 0.39
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccc(=O)n(C)c1
InChIKey: STIWHEMFVTWALB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by CYPEX assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 518.61, ALogP 3.89, HBA 8, HBD 0, PSA 59.19, QED 0.35
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1ccn(C)c(=O)c1
InChIKey: ZRQADOCXGLFZJC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 3-butyryl-7-methoxycoumarin as substrate by CYPEX assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 504.58, ALogP 3.29, HBA 8, HBD 0, PSA 59.19, QED 0.36
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1N1CCOCC1
InChIKey: CLYZVNJXJPXTED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 496.6, ALogP 3.36, HBA 8, HBD 0, PSA 49.66, QED 0.43
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4)C3C2)nnc1C1CCOCC1
InChIKey: BGRFOPBDZYUOMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 3-butyryl-7-methoxycoumarin as substrate by CYPEX assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.62, ALogP 3.4, HBA 7, HBD 0, PSA 46.42, QED 0.5
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCCC1
InChIKey: IONCAKHVNMAPQA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.62, ALogP 5.18, HBA 6, HBD 0, PSA 37.19, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCCCC1
InChIKey: QRRCESJWXMIGPS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.64, ALogP 5.57, HBA 6, HBD 0, PSA 37.19, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1C1CCCCC1
InChIKey: XUKSGYGUDPUQCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.64, ALogP 4.69, HBA 6, HBD 0, PSA 37.19, QED 0.46
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1ncn2CC
InChIKey: MJFNWOLXWYRXQS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of GST-tagged human BRD2 bromodomain2 using H4KAc 5/8/12/16 peptide as substrate incubated overnight by HTRF assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIKey: ZUHFEYWVQFKDLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human BRD3 bromodomain2 using H4KAc 5/8/12/16 peptide as substrate incubated overnight by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 304.74, ALogP 1.61, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): Nc1nc(-c2cc(C(=O)O)ccn2)cs1
InChIKey: FAOZNCYQMCTIBT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using biotin-H3K27me3 (21 to 44 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 221.24, ALogP 1.49, HBA 5, HBD 2, PSA 89.1, QED 0.8
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(F)cc1
InChIKey: NLGUSOLKPNWPKR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using biotin-H3K27me3 (21 to 44 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 378.41, ALogP 2.32, HBA 6, HBD 1, PSA 79.7, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)cc5)CC4)cn3)nccc12
InChIKey: MIHKHZZRKYZHJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using biotin-H3K27me3 (21 to 44 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 448.96, ALogP 3.65, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(Cl)c5)CC4)cn3)nccc12
InChIKey: LDSDVQOOEYCWQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to KDM4A (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=C(O)c1ccncc1NCc1ccccc1
InChIKey: WQXQGYTXHBAVJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.25, ALogP 2.39, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)c1ccncc1NCc1ccco1
InChIKey: ZNWWSWJQMFNZDV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 218.21, ALogP 1.98, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): Cc1ccsc1CNc1cnccc1C(=O)O
InChIKey: IDVBVEOFBRZZEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): O=C(O)c1cccnc1NCc1ccco1
InChIKey: IQHMQGUDRIPWGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C catalytic domain (1 to 764 residues) (unknown origin) expressed in Baculovirus-infected insect Sf9 cells using H3K4Me3 peptide as substrate assessed as demethylation of substrate preincubated for 10 mins followed by substrate addition in presence of alpha-ketoglutarate by Rapidfire mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.98, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): Cc1ccsc1CNc1ncccc1C(=O)O
InChIKey: GIDVSGXIJGUURN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of full length human HALO-tagged KDM5C1 expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: USQOVYLRWBOSQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro COX Assay: COX activity was measured using a commercial kit (COX Inhibitor Screening Assay Kit Cayman Chemical N. 560131) which includes both ovine COX-1 and human recombinant COX-2 enzymes. Inhibitors were pre-incubated with either ovine COX-1 or human COX-2 in order to screen isozyme-specific inhibition. Differently than described in the kit protocol, the reaction was carried out in the presence of 5 μM arachidonic acid while for the blank sample (no activity) the two enzymes were inactivated for 40 minutes at 100° C. It was then measured the amount of PGF2α produced by reduction with SnCl2 of COX-derived PGH2, via enzyme immunoassay (EIA) using a PG-specific antibody and competing with a PG-acetylcholinesterase conjugate.Absorbance was measured at 412 nm with a Tecan Infinite M200 plate reader and data were processed according to manufacturer's instructions.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 387.45, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XSVRBMOJKPAIJX-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor I69 2.64A mutant expressed in HEK293 cells measured at 10 mins by NanoBRET competition binding assay
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 441.49, ALogP 0.99, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: WGDUEUOSWFHQIH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 in human PRC2 complex using S-adenosylmethionine and biotinylated histone peptides as substrate
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 514.63, ALogP 3.75, HBA 7, HBD 2, PSA 105.14, QED 0.39
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1
InChIKey: QQBGNWWJANJWNY-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Affinity On-target Cellular interaction (Chemoproteomic competition binding assay (endogenous full-length BAZ2B captured on the GSK8573 affinity matrix from HuT-78 cell lysate) ) EUB0000267b BAZ2B
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 4.61, HBA 4, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: WRUWGLUCNBMGPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.56, ALogP 4.26, HBA 6, HBD 2, PSA 92.02, QED 0.42
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C
InChIKey: YUNQZQREIHWDQT-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Alphascreen assay. Binding to BRPF1B (domain start/stop: M626-G740) by alphascreen assay
Measurement: IC50 = 382.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 440.32, ALogP 2.76, HBA 6, HBD 1, PSA 82.33, QED 0.68