lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2-c2ccncc2)cc1
InChIKey: HYSTZAIQWMFUFP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NADP+ measured up to 5 mins by resorufin-based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 517.59, ALogP 3.99, HBA 8, HBD 2, PSA 141.06, QED 0.33
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2
InChIKey: ZBPQDEQSQUZYHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 547.58, ALogP 5.07, HBA 6, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1
InChIKey: NSWIXDKIQHYGRE-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 407.83, ALogP 2.18, HBA 9, HBD 3, PSA 151.19, QED 0.47
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCc1ccncc1)[C@H]1CCCc3cccnc31)C2
InChIKey: ALNLTEGQXKHFSE-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): COCCNCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: MWGLFDPAWCGVCN-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 329.42, ALogP 2.37, HBA 5, HBD 2, PSA 59.64, QED 0.79
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H]1O
InChIKey: QHRWVXZCSCFZGP-QDEZUTFSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.88, ALogP 0.77, HBA 11, HBD 3, PSA 131.62, QED 0.39
Compound (SMILES): CCC(C)(C)C(=O)N(O)Cc1ccccc1
InChIKey: AVYVHIKSFXVDBG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by MBP/ATP mixture addition measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 221.3, ALogP 2.84, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: ZHTTYHJAFCQYBD-XHPANXIASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 838.77, ALogP 2.24, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CC[C@H](O)CC2)cc1F
InChIKey: RVDMLRAYMNKJCP-XYPYZODXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in presence of NADP+ by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: XRIVHXPJBXAZDT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 433.51, ALogP 2.86, HBA 7, HBD 2, PSA 86.1, QED 0.44
Compound (SMILES): CC(NCc1nccn1C)c1cccc(O)c1
InChIKey: IJTZJUYZQSNGMO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 231.3, ALogP 1.98, HBA 4, HBD 2, PSA 50.08, QED 0.85
Compound (SMILES): CCCN1CCN(c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: RKJGOTQLYDWXJL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 287.36, ALogP 1.77, HBA 4, HBD 2, PSA 59.57, QED 0.9
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCCCO2)cc1F
InChIKey: NHSFBZYDYMUCPM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in presence of NADP+ by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.9, ALogP 3.72, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: JGUGXIKVXQITCF-NQDQSAFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by luminescent enzymatic complementation based assay
Measurement: EC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1035.21
Compound (SMILES): CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: JBOWGDDXNMVXGT-HXUWFJFHSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.53, ALogP 5.88, HBA 6, HBD 3, PSA 105.24, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIKey: CNJFJOJOMZLMDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.77, ALogP 2.54, HBA 5, HBD 3, PSA 144.43, QED 0.56
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3cccc(F)c3)cc2)sc1S(N)(=O)=O
InChIKey: LOIGRGFOMRMZPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.5, ALogP 3.11, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: PHTNPGCZALDYLD-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 658.56, ALogP 5.74, HBA 8, HBD 1, PSA 103.37, QED 0.29
Compound (SMILES): Cc1cccc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)n1
InChIKey: UAVJSXMOVRPUER-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 363.81, ALogP 3.94, HBA 6, HBD 2, PSA 95.21, QED 0.57
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3ccccc3Cl)c12
InChIKey: KONHITYNWAGQQI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 253.69, ALogP 3.75, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CC(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: IVBJEKPPONEYNF-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.53, ALogP 4.63, HBA 4, HBD 0, PSA 58.97, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc(N)c(C#N)n2)nc1C1(c2ccccc2)CC1
InChIKey: MAYFRZAZSIFNCB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 317.36, ALogP 1.81, HBA 7, HBD 1, PSA 106.3, QED 0.79
Compound (SMILES): C[C@H](Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O
InChIKey: HMPJUJWJRZHLGY-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as thermodynamic dissociation constant by SPR assay
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 429.47, ALogP 5.36, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): c1ncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: DIAAFQKNKRLFEO-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): Cc1ccncc1CCCNCc1ccc2ccc(N)nc2c1
InChIKey: DURWIDBNTFVYBY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 306.41, ALogP 3.24, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): CN(C)c1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1
InChIKey: AHHGVSZRWGXENV-MFKMUULPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.39, ALogP 1.43, HBA 8, HBD 2, PSA 122.09, QED 0.76
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NC1CC1
InChIKey: DPTXBAFJWGRQCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 441.58, ALogP 3.76, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: MHCDDXAEFSSFCT-XLOJCVSZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BQ as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 709.42, ALogP 8.16, HBA 8, HBD 3, PSA 115.57, QED 0.14
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(NC(=N)N)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: SVWRACUPENKEAF-ZOCRTVNTSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant KLK7 (unknown origin) expressed in zymogen form in Pichia pastorisstrain X-33 using KHLY-pNA as substrate after 30 mins
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1547.78
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCCCC2)c1
InChIKey: LCIRCKNBEUORRZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 337.51, ALogP 5.06, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BLOLQGRGPZTRLZ-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Human SGLT2 Inhibition Assay: Human sodium/glucose co-transporter type 2 (SGLT2; accession number P31639; GI:400337) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT2-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT2-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT2 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT2 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were added to the cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 585.77, ALogP 1.64, HBA 8, HBD 4, PSA 122.57, QED 0.33
Compound (SMILES): CC1(C)OCCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C1=O
InChIKey: SAKNYPNGZWVPOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.84, ALogP 2.65, HBA 7, HBD 1, PSA 109.54, QED 0.71
Compound (SMILES): CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YELPLVUUDHOICI-KRWDZBQOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 381.44, ALogP 2.48, HBA 6, HBD 2, PSA 99.83, QED 0.68
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN)c3)c(=O)n12
InChIKey: LWHUTTJNXJBIGQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.55, ALogP 3.14, HBA 9, HBD 3, PSA 135.12, QED 0.41
Compound (SMILES): N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(C3CCCCC3)=NN12
InChIKey: GPCYKHCHVIFLKK-XKVLWOBQSA-N
Target: ATP-dependent RNA helicase DHX29 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z478
Assay: Inhibition of full length recombinant human N-terminal FLAG-His-tagged DHX29 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 448.5, ALogP 4.84, HBA 6, HBD 2, PSA 119.32, QED 0.65
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1CC1CCOCC1
InChIKey: CQFAQAKMXBWXNT-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.44, ALogP 1.56, HBA 10, HBD 1, PSA 122.45, QED 0.56
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1
InChIKey: MPDPEUALCUWORP-RUDMXATFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)c1
InChIKey: BKRZYDXKJLEFCP-YYLIZZNMSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 331.35, ALogP 1.49, HBA 5, HBD 2, PSA 88.68, QED 0.89
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnccc4o3)NC(=O)NC1=O)C2
InChIKey: QOWBVKQSFCSJAK-FQEVSTJZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 392.37, ALogP 1.53, HBA 6, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): CCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: ACEKXGRKUIQUIE-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 > 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 309.4, ALogP 0.86, HBA 5, HBD 2, PSA 90.98, QED 0.85
Compound (SMILES): CCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](CC)N4CCN(C)CC4)cccc23)n1
InChIKey: MFLOYXVMLPUWDM-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST fused human recombinant JAK1 (866 to 1154 amino acids) expressed in insect cells using ATP and peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 531.67, ALogP 3.77, HBA 9, HBD 3, PSA 116.23, QED 0.3
Compound (SMILES): Cc1cc(-c2cc(C(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: RKBMAROJKLHAMI-IBGZPJMESA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of BIKE (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 349.43, ALogP 4.53, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(F)ccc2Oc2ccc(F)cc2)cc1
InChIKey: MKIRDUSAXONEOR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 383.35, ALogP 4.39, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccc(CCO)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: KSMYGTHXVJXRTI-UONILZFISA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of 5CF-PLATSpTPKNG-NH2 binding to myc-tagged Plk3 (unknown origin) PBD expressed in HEK-293T cells incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 907.02, ALogP 0.52, HBA 12, HBD 9, PSA 304.84, QED 0.04
Compound (SMILES): COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC
InChIKey: UFRHUTDVBLSOCA-VXGBXAGGSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.62, ALogP 1.63, HBA 8, HBD 0, PSA 43.4, QED 0.5
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc2c(c1)[nH]c1ccccc12
InChIKey: UOPBRNUATAQDND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 497.43, ALogP 5.93, HBA 4, HBD 2, PSA 60.6, QED 0.32
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC3CC3)n2)CC1
InChIKey: FGGZSKMAUOZIQL-ZRRKCSAHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 39380 nM (pChEMBL 4.409999847412109)
Descriptors: MW 515.66, ALogP 2.44, HBA 8, HBD 2, PSA 99.41, QED 0.45
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: AHCZNZBUHSRPCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 BD1 (67 to 152 residues) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 454.53, ALogP 4.13, HBA 6, HBD 0, PSA 67.55, QED 0.43
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(CCc3ccccc3)C1=O)N2
InChIKey: DQFBZYXAVHHSEQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 2.76, HBA 5, HBD 2, PSA 87.2, QED 0.64
Compound (SMILES): Cc1cc(C(=O)NC(=[Se])Nc2cc(S(N)(=O)=O)ccc2O)ccc1Br
InChIKey: SJAKIMKFOZNLKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 491.23
Compound (SMILES): O=c1oc2c(Br)c(O)c(Br)cc2cc1-c1nnn[nH]1
InChIKey: FEEKLFYBGVYSJT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at TEV protease cleavage site linked GAL4-VP16-fused GPR35 in human Tango GPR35-bla U2OS cells assessed as induction of TEV protease-tagged beta-arrestin recruitment incubated for 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 387.98, ALogP 2.2, HBA 6, HBD 2, PSA 104.9, QED 0.62
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](CO)[C@@]1(C)C[C@H]2OCOC
InChIKey: ACNIYNHBRNZKRY-QCUZJPGCSA-N
Target: Na+/K+ ATPase alpha-1/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha1/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.71, ALogP 2.83, HBA 10, HBD 2, PSA 114.3, QED 0.39
Compound (SMILES): CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: UCYSSYGGXOFJKK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.41, ALogP 3.02, HBA 5, HBD 3, PSA 101.13, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nn[nH]c3n2)cc1
InChIKey: HQGOXGMCHYWWCV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.47, ALogP 2.1, HBA 8, HBD 3, PSA 148.77, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
InChIKey: SFLKJNSBBVSPFE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564M mutant (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 691.62, ALogP 6.66, HBA 9, HBD 3, PSA 124.19, QED 0.15
Compound (SMILES): CC(C)C[C@H](N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: KUUPATHXUAIQFZ-MCEYFSPLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect cells after 120 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 513.64, ALogP 6.05, HBA 7, HBD 3, PSA 115.29, QED 0.25
Compound (SMILES): Nc1onc(-c2cccc(S(N)(=O)=O)c2)c1S(N)(=O)=O
InChIKey: WELDKCZSQSGFDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 553.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 318.34, ALogP -0.78, HBA 7, HBD 3, PSA 172.37, QED 0.66
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)CC2CCCCC2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: AQCRJOWGCAFEAA-CTIKTKRKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGlu2 receptor expressed in HEK cells assessed as reversal of DCG-4 inhibited forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 324.38, ALogP 0.57, HBA 4, HBD 4, PSA 129.72, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC4CCCC4)c23)cc1
InChIKey: YMYOREROCXXANC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Radioactivity Based Kinase Assay: The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiety (for example, 33P labeled phosphate) into a substrate, for example, a peptide substrate. Reduced levels of radioactively labeled phosphate incorporation into the substrate indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a time-resolved-fluorescence resonance energy transfer (TR-FRET) based kinase assay, which measures loss of fluorescence as a result of substrate phosphorylation, for example, a peptide substrate (see for example Invitrogen Z'-Lyte Assay®). Increased levels of fluorescence indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a competitive tracer binding assay (for example, Invitrogen Lanthascreen® Eu binding assay), which measures fluorescence as a result of tracer binding (for example ATP site binding). Reduced fluorescence indicates displacement of tracer binding, which indicates inhibition of kinase activity.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.59, ALogP 4.42, HBA 7, HBD 4, PSA 130.26, QED 0.27
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)c(F)c12
InChIKey: LZAUGCMVNLZVJV-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of microsomal CYP2C8 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 538.55, ALogP 5.92, HBA 5, HBD 2, PSA 97.12, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(N)=O
InChIKey: DESIPGFJCAYASD-FXQQBHSYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Agonist activity at GLP1R in rat INS-1 cells assessed as increase in glucose-stimulated insulin secretion after 1 hr by HTRF assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 3408.8
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c(=O)n12
InChIKey: KOVLYFSPCIKXRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 560.59, ALogP 3.81, HBA 10, HBD 1, PSA 142.31, QED 0.32
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: RZCBDSQDFHKZDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 >= 4480 nM (pChEMBL 5.348999977111816)
Descriptors: MW 526.67, ALogP 5.58, HBA 8, HBD 3, PSA 125.95, QED 0.27
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=O)c3)n2n1
InChIKey: OHARPIGKJAKOCM-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 310.36, ALogP 2.39, HBA 6, HBD 2, PSA 79.52, QED 0.68
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(Cl)c1
InChIKey: BLMJAZGWDUDKEO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.65, ALogP 4.6, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UKGWDYVLLIGGSX-YGHXCOSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 20330 nM (pChEMBL 4.690000057220459)
Descriptors: MW 547.82, ALogP 7.73, HBA 4, HBD 1, PSA 69.39, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(C(C)(C)C)cc3)nn1)CC2
InChIKey: VWVGKMQPCSSADW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs followed by compound washout measured immediately by MTT assay (Rvb = 51.34 +/- 5.1 uM)
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 569.71, ALogP 5.48, HBA 8, HBD 1, PSA 90.74, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: RDCIPOBDQMOUKD-LXJGJVCSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1632.89
Compound (SMILES): Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: OWABCYZIWDJJJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 682.43, ALogP 7.97, HBA 7, HBD 1, PSA 99.52, QED 0.14
Compound (SMILES): C[N+](C)(C)C1CCc2ccc3ccoc3c2C1.O=C[O-]
InChIKey: KVJCIKLBYVEBRI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human recombinant muscarinic M2 receptor co-expressed with Galphaqi5-HA in African green monkey COS7 cells assessed as IP accumulation after 2 hrs in presence of myo-[3H]inositol by liquid scintillation counting method
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 230.33, ALogP 3, HBA 1, HBD 0, PSA 13.14, QED 0.69
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2c3ccccc3ccc12
InChIKey: BAKYVKJVQXJPSV-UHFFFAOYSA-N
Target: Arylsulfatase A (SINGLE PROTEIN), Homo sapiens
UniProt: P15289
Assay: Binding affinity to ARSA (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 326.31, ALogP 4.03, HBA 4, HBD 0, PSA 64.35, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4ccsc4n3)CC2)cc1
InChIKey: SPWBTVFPPJDKLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 527.65, ALogP 5.84, HBA 9, HBD 1, PSA 100.37, QED 0.3
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCCCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: YJLFXJUZBBBSCB-LHKMKVQPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 by luminescence spectrophotometry
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 735.6, ALogP 4.35, HBA 6, HBD 5, PSA 114.29, QED 0.09
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIKey: QWNGDOXELSIKNT-IFMALSPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by PatchXpress method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 500.59, ALogP 4, HBA 6, HBD 0, PSA 67.79, QED 0.49
Compound (SMILES): NC(=O)c1cnn2cc(-c3ccccc3)cc2c1NCc1ccccc1
InChIKey: JIHXFLMVPFWIQS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 342.4, ALogP 3.71, HBA 4, HBD 2, PSA 72.42, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Cl)cc(Cl)cc32)cc1
InChIKey: ALRWEUNFASKTRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase-related protein 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O75493
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 11 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 444.33, ALogP 2.28, HBA 5, HBD 4, PSA 125.68, QED 0.43
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: KNNZNIYGBLJIFV-GDLMWWPGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of YFP-tagged ACKR3 (unknown origin) expressed in HEK293E cells assessed as induction of Rluc-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 899.07, ALogP 2.56, HBA 8, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: YOQKLHUPUONSAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 2772 nM (pChEMBL 5.559999942779541)
Descriptors: MW 573.14, ALogP 6.01, HBA 7, HBD 2, PSA 92.15, QED 0.14
Compound (SMILES): FC(F)(F)c1ccc2c(Nc3ccc(Cl)nc3)n[nH]c2c1
InChIKey: GNYBHKXPQGYGCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.68, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MVUJMDFBDCYDDH-GNDHHEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 978.12, ALogP -0.62, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): O=C(O)CC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: FTYFIFKVCSOYCK-OAHLLOKOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.71, HBA 3, HBD 2, PSA 78.76, QED 0.91
Compound (SMILES): Cn1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
InChIKey: MRUMLWFTDYVUFL-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC as substrate by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.81, ALogP 1.88, HBA 7, HBD 2, PSA 121.93, QED 0.66
Compound (SMILES): COc1cccc(CNC[C@@H]2C[C@H]2c2cc(F)ccc2OC)c1.Cl
InChIKey: YJYPPXPIOCZZPT-SQQLFYIASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N(C)C5CCCC5)nc4C)n3)nc2)CC1
InChIKey: GYTNVEDSWNLDQV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.65, ALogP 4.09, HBA 9, HBD 1, PSA 90.38, QED 0.55
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: HHDJZPNFXJLNJK-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as reduction in quinpirole-mediated cAMP inhibition preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.65, ALogP 4.54, HBA 5, HBD 2, PSA 75.06, QED 0.31
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIKey: QDDQIPUKAXBMBX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.56, ALogP 4.96, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: CAYKXAFYYYAPJS-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 318.22, ALogP 0.66, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): O=C1COc2c(N3CCNCC3)ccc(O)c2N1
InChIKey: DXAXPAZZEGLINI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 249.27, ALogP 0.13, HBA 5, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): c1ccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cn2)cc1
InChIKey: GPBVWOMWRGJXJU-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCc2ccccc2)CC1
InChIKey: OJINAULTAMERKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.54, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1OC(C)C
InChIKey: KOXZJQZKTYJOEF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 328.41, ALogP 4.38, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): CC1(C)OCCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C1=O
InChIKey: HVVYKGUFPUVJBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.39, ALogP 3.01, HBA 7, HBD 1, PSA 109.54, QED 0.67