lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: ZJCPSCHGZIVAIV-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 255.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 420.51, ALogP 2.69, HBA 6, HBD 2, PSA 77.29, QED 0.58
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(I)cc2)CC1
InChIKey: GUOXGNXOFOQBKT-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 505.44, ALogP 5.98, HBA 2, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIKey: OENUKUUHPGYBMB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 432.59, ALogP 1.86, HBA 7, HBD 3, PSA 75.61, QED 0.39
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCOCC3)n2)n[nH]1
InChIKey: JAHYWPGMEAGYPU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.54, ALogP 2.98, HBA 9, HBD 3, PSA 120.95, QED 0.5
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4OC)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: PLHPJFGRTUZGLA-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 498.59, ALogP 3.72, HBA 7, HBD 1, PSA 96.35, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3c(Br)cccc3c2=O)c1
InChIKey: NDSRRFAOGDXANV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: CHQLHSCNWYKFOR-ZMBMFLPCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 628.79, ALogP 5.78, HBA 6, HBD 2, PSA 127, QED 0.35
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cccc(NCc2nnc(-c3ccncc3)[nH]2)c1
InChIKey: APIVUJRBRZKGIM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 418.89, ALogP 4.06, HBA 5, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(F)cc(F)c3O)cc12
InChIKey: XRXNDGMCQAAXTI-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 472.5, ALogP 5.73, HBA 5, HBD 4, PSA 94.06, QED 0.25
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIKey: OTJPVMSGEHNVNV-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.56, ALogP 3.23, HBA 7, HBD 0, PSA 68.42, QED 0.62
Compound (SMILES): O=C1/C(=C/C2=COC3C=CC(Br)=CC3C2=O)COc2ccccc21
InChIKey: OISRMNGSUOOBRB-YRNVUSSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with substrate for 15 mins followed by protein addition measured after 5 mins by Ellaman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 385.21, ALogP 3.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): Cc1cc(-c2cnn(Cc3ccccc3)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: ZMMWAYLSGNDHBJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.58, ALogP 4.78, HBA 5, HBD 1, PSA 79.7, QED 0.45
Compound (SMILES): CCCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: PGUNDTXQCOOBCT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1713 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.44, ALogP 5.05, HBA 4, HBD 2, PSA 101.34, QED 0.43
Compound (SMILES): O=C(NCCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: GENQDXIOMAGYQA-UNMCSNQZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 477.54, ALogP 3.69, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3cccnc3)ccc(C)c2cn1
InChIKey: IGGQZENFMDGPEU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 306.37, ALogP 3.75, HBA 3, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CCCCN1CCCN(CCCCc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIKey: ZPUBCRQZFXUZEO-SANMLTNESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 378.6, ALogP 5.43, HBA 2, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNC)c2cn1
InChIKey: IHSQMSICYAUMDD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.49, ALogP 2.88, HBA 6, HBD 4, PSA 117.27, QED 0.41
Compound (SMILES): Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: IURUTOVWVWABKK-HNNXBMFYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.42, ALogP 3.71, HBA 5, HBD 0, PSA 63.39, QED 0.65
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: MDCKIUURCNVTTJ-ZMHPAJMFSA-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 5 in presence of beta-cyclodextrin by luminescence spectrophotometry
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 565.46, ALogP 1.13, HBA 6, HBD 5, PSA 114.29, QED 0.15
Compound (SMILES): CC[C@]1(C(=O)NO)CCC[C@H]1NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: VIJDVTZXENDHBS-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 483.59, ALogP 3.85, HBA 6, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1ccc(Cl)nc1
InChIKey: HEQKENNULKMLBZ-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 254.72, ALogP 0.48, HBA 3, HBD 3, PSA 72.24, QED 0.68
Compound (SMILES): Cl.NCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIKey: FFOZAKNTNIPCAR-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.7, ALogP 6.97, HBA 5, HBD 1, PSA 74.82, QED 0.21
Compound (SMILES): COc1cccc(C(=O)NC2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: MRFKUARFQWLMOS-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.46, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3)CC2)n1
InChIKey: RMLGDXMULTYVKN-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.95, ALogP 3.75, HBA 5, HBD 2, PSA 74.07, QED 0.62
Compound (SMILES): CN1CCC(C(=O)N2CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)CC2)CC1
InChIKey: AMJUQLCPNJLRGT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 464.59, ALogP 4.42, HBA 3, HBD 1, PSA 55.89, QED 0.73
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=N)N)cn2)n1
InChIKey: FBELHNGFKZMHPL-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 T (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD8
Assay: Binding affinity to N-terminally 6xHis-Smt3 tagged human Ube2T C86K/K91R/K95R mutant expressed in Escherichia coli by ITC method
Measurement: Kd = 17700 nM (pChEMBL 4.75)
Descriptors: MW 215.26, ALogP 1.17, HBA 4, HBD 2, PSA 80.58, QED 0.58
Compound (SMILES): CN1c2ccccc2C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc21
InChIKey: MRWMVUOHYHDANS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.58, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.47
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2ccccc2C(F)(F)F)n1
InChIKey: VCXQAENBEITVAU-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 372.42, ALogP 4.32, HBA 5, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): O=C(O)c1cc2cc(Br)c(O)cc2oc1=O
InChIKey: LZARJDZEFFIBBM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 285.05, ALogP 1.96, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): C[C@@H](O)[C@H](NC1CCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: NCUORJJREIZBKI-XKCBZBSRSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.42, ALogP 1.92, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: OTIXLTRXSJVNSB-RZGVDQIZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1582.67
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3)ccc12
InChIKey: PGJNVUTWWBWVFA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 357.41, ALogP 4.41, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(F)cc4)cc23)CC[C@]1(C)N
InChIKey: QLROJTIFNPWVSN-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): COCCNc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: XOTVNZANRPURFC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816H mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 2614.3 nM (pChEMBL 5.579999923706055)
Descriptors: MW 566.63, ALogP 4.26, HBA 7, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): Cn1nnnc1/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1
InChIKey: CDUIBHLEXWEUBV-LHHJGKSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.51, ALogP 4.55, HBA 6, HBD 1, PSA 67.07, QED 0.5
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: YZHBSQLWGXMWOG-GDLZYMKVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 638.72, ALogP 5.37, HBA 9, HBD 4, PSA 150.15, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: ULXGLXJTBZYSRE-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.97, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): COC(=O)CCCC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: KGZRSRNHEVFGCC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.17, ALogP 2.6, HBA 4, HBD 2, PSA 91.5, QED 0.61
Compound (SMILES): C[N+]12CCC[C@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-VPCQFMPWSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC(CCC(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: ILFIXUVIBJYIDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.46, ALogP 3.52, HBA 9, HBD 2, PSA 113.35, QED 0.43
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN([C@@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
InChIKey: WFCPQMAYBTUYAR-IBGZPJMESA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.57, ALogP 4.12, HBA 4, HBD 1, PSA 61.34, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)[C@H](C)N1.Cl
InChIKey: PJQGOUVTIKZTOU-QUQQOIKDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.49, ALogP 2.14, HBA 5, HBD 3, PSA 79.82, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: ANBAJRAFMGTRIJ-FXRUNAACSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1061.39
Compound (SMILES): O=C(NCC(=O)N1CCCC1)Nc1cc2ccncc2cc1F
InChIKey: JDUZHDYFRLEGJA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of FLAG-tagged wild type human PRMT3 expressed in HEK293 cells assessed as decrease in exogenous H4R3 dimethylation level using GFP-tagged histone H4 as substrate after 24 hrs by Western blot analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 316.34, ALogP 2.12, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): O=C(NC[C@@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: XPILIRKQJUBSIN-ROUUACIJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 8.41 nM (pChEMBL 8.069999694824219)
Descriptors: MW 457.41, ALogP 4.66, HBA 3, HBD 2, PSA 51.37, QED 0.57
Compound (SMILES): Cl.Cl.O=S(=O)(c1ccccc1Br)n1cc(CN2CCNCC2)c2ccccc21
InChIKey: HPZWMYMORUFPFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.36, ALogP 3.05, HBA 5, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1
InChIKey: CHBRLPNCHAUHGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: NHIKAEYLDZYLJR-VEELZWTKSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 4.07, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): C[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIKey: YGJWJMZUNWDBHI-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): Cc1cnccc1-c1c[nH]c(C(N)=O)c1
InChIKey: FFGOJYKYSNOEFQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 201.23, ALogP 1.48, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): COC(=O)C[C@H]1Cc2ccccc2[C@@H](CCN2CCC(c3ccccc3)CC2)O1
InChIKey: FMXAKFKRYBIZNH-ISKFKSNPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.53, ALogP 4.5, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1ncccc1Cl)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: WRIZTMCLCILPFZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 521.85, ALogP 7.75, HBA 3, HBD 1, PSA 54.88, QED 0.28
Compound (SMILES): CN(C(=O)/C=C/c1ccccn1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZJASEBSULXBDDN-YSLOLIGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.0283 nM (pChEMBL 10.550000190734863)
Descriptors: MW 503.6, ALogP 2.38, HBA 7, HBD 3, PSA 106.36, QED 0.54
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)O
InChIKey: RKEWCXHKVREYAK-ZBZKAUHLSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) (1 to 335 residues) using 5-TAMRA-RADDSDDDDD as substrate after 30 mins by fluorescence imaging method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1215.15
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1.Cl
InChIKey: AHZTURNQWPRGPY-RFVHGSKJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): CCOP(=O)(OCC)C(CCc1ccccc1)CSC(C)=O
InChIKey: CERDRINGKUBWLC-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 344.41, ALogP 4.53, HBA 5, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)NCCN2CCOCC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: LBLQYFAAXKKACA-APHWECTBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 962.23, ALogP 3.68, HBA 15, HBD 4, PSA 219.93, QED 0.12
Compound (SMILES): CC(C)CC(S)C(=O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: DWXZLQSYZGFSRR-HLFJOQDNSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.59, ALogP 4.41, HBA 4, HBD 3, PSA 83.47, QED 0.45
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccc2ccnn2c1
InChIKey: DRNRCLNUHIQXOJ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 545.61, ALogP 5.32, HBA 5, HBD 1, PSA 52.88, QED 0.35
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(OCCCCCCCCCC)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: HWNPJGWMFAHTOD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.7, ALogP 7.81, HBA 6, HBD 1, PSA 66.38, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: OHYKBKMBQBRLSI-GUYCJALGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): N#CCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIKey: NPSZEHLPSKUFSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.46, ALogP 4.25, HBA 3, HBD 1, PSA 57.82, QED 0.9
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2ccncc2[nH]1
InChIKey: BLPSCUWRENUZDB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 342.38, ALogP 2.48, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)[C@H](O)C(C)(C)C)c2C(N)=O)C(C)(C)O1
InChIKey: KNTAYNIZCOGUCX-NSHDSACASA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 = 7777 nM (pChEMBL 5.110000133514404)
Descriptors: MW 368.5, ALogP 2.78, HBA 5, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): COc1ccc(C2C[Se]c3ccc(Cl)cc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RMODCRJTRNQQRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.89
Compound (SMILES): O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: IHYFSDHGLJGNFC-HAHDFKILSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.52, ALogP 5.68, HBA 7, HBD 0, PSA 98.34, QED 0.2
Compound (SMILES): O=C(CCCCCCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12)NO
InChIKey: AZBPOTYBYHEXEU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His-tagged BRD4 bromodomain 1 (49 to 170 residues) expressed in Escherichia coli using biotinylated peptide containing acetylated lysine as substrate pretreated for 15 mins followed by substrate addition after 1 hr by TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 412.45, ALogP 2.83, HBA 7, HBD 4, PSA 142.12, QED 0.22
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)n1
InChIKey: MCQOZQWICARRLB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 373.74, ALogP 4.37, HBA 5, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIKey: LSJWYMSFUWBGPN-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 583.59, ALogP 5.14, HBA 8, HBD 2, PSA 110.67, QED 0.31
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: CHKKEHLWCRGKNN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 586.81, ALogP 3.23, HBA 7, HBD 6, PSA 200.95, QED 0.18
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VFDXUOWDAVISKY-UPVQGACJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 483.59, ALogP 3.81, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): O=C1CC(c2c[nH]c3cc(Br)c(F)cc23)C(=O)N1
InChIKey: JRYOXPDUKRVFKK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 311.11, ALogP 2.2, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3CCC(NC4CCNCC4)CC3)nc12
InChIKey: JDVXDARJYHZGQG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 370.46, ALogP 0.61, HBA 5, HBD 4, PSA 116.14, QED 0.63
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: NMNYSZNUZSUUKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 493.54, ALogP 5.51, HBA 4, HBD 3, PSA 87.3, QED 0.34
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(NC(C)=O)cc3)n2)c1
InChIKey: NDEVHFDDTBQMTI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.45, ALogP 3.55, HBA 7, HBD 2, PSA 111.03, QED 0.49
Compound (SMILES): COc1c(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(C2CC2)c(-c2ccc(F)cc2)c1Cl
InChIKey: DJCPYTGQXWYAQU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 542.05, ALogP 5.51, HBA 6, HBD 1, PSA 74.6, QED 0.52
Compound (SMILES): C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2c1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: JRXGLBPLOHQBSY-HTXMBPOHSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 548.08, ALogP 1.61, HBA 9, HBD 6, PSA 152.09, QED 0.34
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@@H](O)C3COC3)c(Cl)c2C1=O
InChIKey: HOFBNXGXIBQPDO-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 453.32, ALogP 2.88, HBA 5, HBD 2, PSA 91.86, QED 0.73
Compound (SMILES): FC(F)(F)c1nnc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)s1
InChIKey: XRVXJKUSXFOYNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.92, ALogP 5.71, HBA 7, HBD 3, PSA 87.65, QED 0.32
Compound (SMILES): O[C@H]1CC[C@H](Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)CC1
InChIKey: YRZDAKBPGIMLEY-WKILWMFISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.9, ALogP 5.7, HBA 5, HBD 1, PSA 59.65, QED 0.52
Compound (SMILES): C=C[C@H]1CNC(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: MNZFRZMBGLNDNV-VQISRLSMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.3, ALogP 2.84, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(N(C)C(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1
InChIKey: MXSXNDJKTQVGJB-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 5.15, HBA 5, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CCCCC2)C1
InChIKey: RPPZFLDVCMAGFX-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.48, ALogP 1.25, HBA 5, HBD 2, PSA 94.22, QED 0.83
Compound (SMILES): O=C(OCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: NARYQSBNVNMWTO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 593.49, ALogP 6.68, HBA 6, HBD 1, PSA 72.38, QED 0.2
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)CCl)c2)c(=O)n(C)c1
InChIKey: QNHYMRZMXZIGAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 670.21, ALogP 6.3, HBA 7, HBD 3, PSA 121.77, QED 0.19
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)ccc21
InChIKey: PKAHAABFUSYZKX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.37, ALogP 2.83, HBA 5, HBD 0, PSA 64.31, QED 0.49
Compound (SMILES): Clc1cnc(NC2=NCC3(CN4CCC3CC4)N2)nc1
InChIKey: CTLJZHZMSDJOSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 292.77, ALogP 0.97, HBA 6, HBD 2, PSA 65.44, QED 0.81
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: PIHLKVAETFVCON-UOXRKKOCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 559.49, ALogP 3.64, HBA 6, HBD 1, PSA 105.15, QED 0.46
Compound (SMILES): Cn1cc(-c2cccc(N3Cc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: SVOBTXZWDBHNQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.58, ALogP 4.54, HBA 7, HBD 2, PSA 100.35, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: LVYIYYGXSDQMMQ-HMIZNXJWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of C-terminal biotin-labelled BCoR (Arg498 to 514Pro residues) binding to recombinant FLAG-tagged BCL6 BTB (5 to 129 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1765.08
Compound (SMILES): CCOCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: CNIOXRPTZYLDHI-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 444.54, ALogP 3.02, HBA 8, HBD 2, PSA 116.43, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NDBGLGNOVXACFD-WOMLMSAWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 2040.51
Compound (SMILES): O=c1cc(O)cc([C@H]2[C@H](c3ccc(O)cc3)[C@H](c3cc(O)cc(=O)o3)[C@H]2c2ccc(O)cc2)o1
InChIKey: RYRAFHXNXUPLCM-KKLUKGEUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-(6-TAMN-AGGATCTAAAAGACTT-BHQ-)3' as substrate pretreated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.44, ALogP 3.86, HBA 8, HBD 4, PSA 141.34, QED 0.36
Compound (SMILES): COc1cccc(Nc2cc(C)nc(-c3ccncc3)n2)c1
InChIKey: KLAGFSAJHFLLEN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 292.34, ALogP 3.6, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1C
InChIKey: SEXLPPIWECPESM-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.41, ALogP 4.37, HBA 3, HBD 1, PSA 55.4, QED 0.83