lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1N1Cc3cn(Cc4ccccc4)c(=O)cc3NC1=O)OC(c1ncccc1F)CC2
InChIKey: SQFLORLZIWQDIK-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 496.54, ALogP 5.36, HBA 5, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N(C)CCn2cc(-c3ccc(F)cn3)cn2)c1
InChIKey: WQFVGTASYSVBKL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.44, ALogP 2.75, HBA 7, HBD 0, PSA 81.73, QED 0.49
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc(C(F)(F)F)ccc23)n1
InChIKey: GCGXHAKRBPWATQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 15290 nM (pChEMBL 4.820000171661377)
Descriptors: MW 278.24, ALogP 3.23, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): CCOP(=O)(OCC)C(CS)CCCCc1ccccc1
InChIKey: NVQDWBVADAHIML-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 330.43, ALogP 4.96, HBA 4, HBD 1, PSA 35.53, QED 0.35
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]4[C@@H](C(=O)CO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JEMGOJBTQIXYDM-PZFMVRPFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 2 hr by scintillation proximity assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 476.65, ALogP 4.71, HBA 6, HBD 1, PSA 89.9, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2ccccc2c1N1CCCCC1
InChIKey: HOQPYNBRMATVAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 306.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 352.46, ALogP 4.06, HBA 4, HBD 0, PSA 50.27, QED 0.71
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCO)cc3)nc2n1C1CCCC1
InChIKey: FCPLGVJUTMIBFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.65, ALogP 5.26, HBA 7, HBD 3, PSA 112.38, QED 0.29
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc(F)cc1
InChIKey: QHHKPYMZWSKJAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 293.36, ALogP 3.31, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CCN(Cc1cccs1)C(=O)c1cc2cc(OC)ccc2o1
InChIKey: JPPIRCIBYYOVRZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 315.39, ALogP 4.17, HBA 4, HBD 0, PSA 42.68, QED 0.71
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1
InChIKey: KDDGVZUMYJMSJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.48, ALogP 2.17, HBA 10, HBD 1, PSA 117.33, QED 0.44
Compound (SMILES): OCC(c1ccccc1)N1CCCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1
InChIKey: STOGBMWLXSWHAE-AVJYQCBHSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 400.57, ALogP 4.54, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): O=C(O)c1cccc(S[C@@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: KDHLRVXJVOIODG-UWVGGRQHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.31, ALogP 1.29, HBA 4, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): CCOC(=O)CN1CCC(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
InChIKey: OJXQFNIBZPQTIN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 521.66, ALogP 5.67, HBA 8, HBD 0, PSA 62.97, QED 0.28
Compound (SMILES): CCC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: JJORFRRMKVGMOJ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 627.7, ALogP 5.76, HBA 10, HBD 5, PSA 164.83, QED 0.13
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1OC
InChIKey: INUGQAHOPUVTAQ-SOFGYWHQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-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 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): C1=CC2=C(Cc3nnc(Cc4nc5ccccc5[nH]4)o3)CNC2C=C1
InChIKey: QODIOKLYPVTMKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 86200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 331.38, ALogP 2.47, HBA 5, HBD 2, PSA 79.63, QED 0.77
Compound (SMILES): CC(C)CC(C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: ZYQSUKWJMFEFFA-UXXOXOCRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 586.17, ALogP 5.32, HBA 5, HBD 3, PSA 113.6, QED 0.23
Compound (SMILES): COC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2
InChIKey: AVSPWVIWVZFZOT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 373.47, ALogP 2.88, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): c1cnc(NC2=NCC3(CN4CCC3CC4)O2)cn1
InChIKey: YKSCVNZMDCSLTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): CCCCCC[C@]1(C)C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: RHBCOPQZNTWDSX-RMYOBZLCSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS thioster domain preincubated for 30 mins followed by 4-methylumbelliferyl heptanoate substrate addition measured every 5 mins for 60 mins by fluorescence assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 637.77, ALogP 4.72, HBA 8, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): Cn1cnc(/C=C/c2ccc(Oc3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)c1
InChIKey: OMONOTSITRLKKC-FARCUNLSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 440.52, ALogP 6.68, HBA 6, HBD 2, PSA 67.51, QED 0.32
Compound (SMILES): c1cncc(C(Cc2ccccc2-c2ccncc2)c2cccnc2)c1
InChIKey: CITXEDFEYAKZMY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.43, ALogP 4.91, HBA 3, HBD 0, PSA 38.67, QED 0.52
Compound (SMILES): N#Cc1ccc2c(c1)CCN(C[C@@H]1C[C@H]1CNC(=O)c1ccnc3ccccc13)C2
InChIKey: RGVDRLWOIWFRFU-SFTDATJTSA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 396.49, ALogP 3.53, HBA 4, HBD 1, PSA 69.02, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2cnccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: PNEHLXCEEHUQLF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.29, ALogP 2.88, HBA 4, HBD 1, PSA 82.85, QED 0.94
Compound (SMILES): NCC1CCC(n2c(I)c(Cl)c3c(Cl)cc(C(N)=O)nc32)CC1
InChIKey: USAPQYPKDFTEMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.14, ALogP 3.74, HBA 4, HBD 2, PSA 86.93, QED 0.68
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: NHIXRYPUVCFFAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 605.47, ALogP 5.95, HBA 7, HBD 1, PSA 93.53, QED 0.32
Compound (SMILES): CC(C)c1cc(CNc2ccc(F)c(Cl)c2)no1
InChIKey: DTVYCHSYHFURIG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.72, ALogP 4.2, HBA 3, HBD 1, PSA 38.06, QED 0.9
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2ccn[nH]2)cc1
InChIKey: QGDQESUNCJQMSA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 327.41, ALogP 3.39, HBA 4, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(C)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: NGMVTTLEBAGDBR-MHZLTWQESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 568.73, ALogP 4.55, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): N#CCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: NMHZUIQWRXNXLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.49, ALogP 4.64, HBA 3, HBD 1, PSA 57.82, QED 0.79
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)on1
InChIKey: NAODWDKOGKOQEN-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.44, ALogP 3.18, HBA 7, HBD 2, PSA 127.08, QED 0.49
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC1(O)CC(=O)c2c(O)cc(O)cc2O1
InChIKey: JHDPQZKDJWISMD-PDBXOOCHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (1 to 321 residues) (unknown origin) using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.57, ALogP 6.34, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2(C)C
InChIKey: NQVIRHGQMVUASM-UHFFFAOYSA-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 362.46, ALogP 2.72, HBA 5, HBD 3, PSA 110.1, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5cccc(OCCOCCNC(=O)CCC6=[N+]7C(=Cc8c(C)cc(C)n8[B-]7(F)F)C=C6)c5)c4s3)C[C@H]2C)nc1
InChIKey: DRRXEWXBSNKPPA-SSEXGKCCSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 850.8
Compound (SMILES): CCCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: IAAAVXPESPTBDM-YDOBTTQISA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.55, ALogP 3.27, HBA 5, HBD 0, PSA 54.37, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4c(F)cccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: XHJDSKVMBGRBES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Tyr 4 peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 174.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 517.61, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc1
InChIKey: KPSRYPCWPWMRHX-BHVANESWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 637.74, ALogP 6.34, HBA 5, HBD 5, PSA 138.34, QED 0.11
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc5c(c4)OCO5)cc3)cc2n1
InChIKey: VXKYLNNGZFWMAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.48, ALogP 4.42, HBA 6, HBD 3, PSA 94.32, QED 0.42
Compound (SMILES): CC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: MPJFLHSKWXWPRR-SANMLTNESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 678.84, ALogP 3.96, HBA 11, HBD 2, PSA 120.99, QED 0.29
Compound (SMILES): O=C(c1cc(F)cc(Cl)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: CHAFCAFCZBTARK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 375.76, ALogP 3.87, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): CN(C)[C@H]1CN(Cc2ccn3ccnc3c2)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: RLFVLAHATHWHJI-IRLDBZIGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.5, ALogP 3.36, HBA 5, HBD 0, PSA 28.71, QED 0.55
Compound (SMILES): O=C(O)c1ccc(Oc2cc(Cl)cc3sc(N4CC=CCC4)nc23)o1
InChIKey: ZSNPDRQXKFDJIF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.82, ALogP 4.8, HBA 6, HBD 1, PSA 75.8, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)on2)cc1S(N)(=O)=O
InChIKey: ZWHWUUOKHNAUBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.32, ALogP 0.96, HBA 6, HBD 2, PSA 124.52, QED 0.87
Compound (SMILES): CNc1nc(CCCc2ccccc2)nc2sc(C(=O)O)c(C)c12
InChIKey: ISDNNMYPCQYBQU-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 341.44, ALogP 3.91, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2Br)C1
InChIKey: HDXNXKLFFUORPE-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 543.42, ALogP 3.7, HBA 6, HBD 2, PSA 113.5, QED 0.52
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C3CCCCC3)cc2)c1
InChIKey: FTFFPYAMQKBSAI-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.45, ALogP 4.54, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
InChIKey: JXLRSGZBTMKOCD-MMNWNWMFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 654.21, ALogP 5.72, HBA 5, HBD 3, PSA 113.6, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(C)cc(C)c4)cc3)ncc2F)c1
InChIKey: AOHNEQIPDHMQHB-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type human EGFR (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 539.2 nM (pChEMBL 6.269999980926514)
Descriptors: MW 479.56, ALogP 7.01, HBA 5, HBD 3, PSA 78.94, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1cccc(F)c1)CCCC3
InChIKey: INLWKOULGWFMAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 444.51, ALogP 5.18, HBA 5, HBD 1, PSA 74.44, QED 0.56
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nc2ccc(Cl)cc2c1O
InChIKey: RGOHPHPCZDMVSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 318.8, ALogP 3.96, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): C[C@]1(C(=O)O)CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: ILAQJISJKYNNFL-CPJLOUKISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 524.5, ALogP 5, HBA 7, HBD 3, PSA 135.5, QED 0.33
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccccc2)c1=O
InChIKey: VYWSBPSJPPGGCG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 526.08, ALogP 6.09, HBA 5, HBD 3, PSA 100.43, QED 0.19
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3CO)c12
InChIKey: SLDZWLMVHKLIHU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.28, ALogP 1.57, HBA 5, HBD 3, PSA 111.61, QED 0.65
Compound (SMILES): Cc1noc2cc(-c3ccccc3)n(C)c(=O)c12
InChIKey: UHJPAJUXJVHRKX-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.26, ALogP 2.5, HBA 4, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): Cc1cnc(Oc2ccc(F)cc2)c(C(=O)NCc2ccc(C(=O)O)cc2)c1
InChIKey: WOQBRXUFCIAPIX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 380.38, ALogP 3.95, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ATXNLGFSJLEYPD-LRMIZQCZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 998.25, ALogP -0.53, HBA 12, HBD 14, PSA 364.8, QED 0.04
Compound (SMILES): O=C(N1CCCCC1)C(F)(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)P(=O)(O)O
InChIKey: YKNSTQJGOGNLCR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 588.8, ALogP 7.36, HBA 2, HBD 2, PSA 77.84, QED 0.23
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3S(=O)(=O)c2ccccc2)[C@H]1O5
InChIKey: PZLLKWWFNQQFRF-HGIXPCPFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 546.65, ALogP 3.36, HBA 6, HBD 1, PSA 100.29, QED 0.49
Compound (SMILES): NC(=O)c1cc(-c2ccc3ncnc(Nc4cccc(C(=O)N5CCOCC5)c4)c3c2)cc(C(F)(F)F)c1
InChIKey: QGHQNCAWUCGSRX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta/p85alpha (unknown origin) using lipid substrate after 40 mins by kinase-glo luminescence assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 521.5, ALogP 4.63, HBA 6, HBD 2, PSA 110.44, QED 0.4
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(F)cc1)NO
InChIKey: VZIHLWUAHZZPHQ-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 248.24, ALogP -0.39, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC.N.N
InChIKey: JZNRCJHCZVFOEX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 774.86, ALogP 5.21, HBA 12, HBD 2, PSA 160.73, QED 0.07
Compound (SMILES): CCN(CC)c1ccc2cc(-c3cnco3)c(=O)oc2c1
InChIKey: AAERCJJMMQESJP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 284.31, ALogP 3.29, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): COc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: ZVFFOXHNUDSYBD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK G1269A mutant (1093 to 1411 residues) expressed in baculovirus expression system using 5'FAM-KKSRGDYMTMQIG-CONH as substrate preincubated for 15 mins followed by addition of ATP measured after 1 hr by microfluidic mobility shift assay
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 400.48, ALogP 4.82, HBA 6, HBD 1, PSA 61.2, QED 0.52
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O=C(O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)c(C(=O)O)c1
InChIKey: ISTGMPFAINQQNH-APPZFPTMSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 295.25, ALogP 0.28, HBA 5, HBD 4, PSA 133.16, QED 0.61
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2cccc(-c3cc(Nc4cncc5ccccc45)c4c(n3)CCNC4=O)c2)c1
InChIKey: NZPBQMMLBCTDKI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 525.61, ALogP 5.89, HBA 5, HBD 3, PSA 96.01, QED 0.26
Compound (SMILES): CS(=O)(=O)[O-].O=C(/C=C/c1cc(O)c(O)c(O)c1)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: VUGFCAQRAGTWLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by substrate addition and measured after 5 mins using S-butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.62, ALogP 5.49, HBA 4, HBD 4, PSA 89.79, QED 0.08
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: SGRGIGCFXOKTSI-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 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 513.58, ALogP 6.98, HBA 2, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3ccc(Cl)c(C(F)(F)F)c3)no2)cc1
InChIKey: KFPPUYITNNUQFO-NDZAJKAJSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Antagonist activity at mouse EPAC2 assessed as inhibition of EPAC2-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.87, ALogP 6.49, HBA 6, HBD 1, PSA 91.28, QED 0.26
Compound (SMILES): NC(=S)N/N=C(\c1cccc(O)c1)c1cc(Br)cc(Br)c1
InChIKey: RISJFQWXMQSRIY-QGOAFFKASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin-L using Z-FR-AMC as substrate preincubated for 5 mins followed by substrate addition measured at 15 sec interval for 5 mins by fluorometric method
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.14, ALogP 3.5, HBA 3, HBD 3, PSA 70.64, QED 0.4
Compound (SMILES): Cl.NCC1OB(O)c2c(Oc3ccc(Br)cc3)ccc(Br)c21
InChIKey: UUSZDHJPPFWMLI-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.87
Compound (SMILES): CN(C)CCN(C)Cc1ccccc1Sc1ccccc1
InChIKey: YDSOGCFRSKWHAO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 300.47, ALogP 3.83, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): COc1ccc2cccc([C@@H](CO)CNC(=O)CF)c2c1
InChIKey: UABQHOOBSITMAZ-GFCCVEGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 291.32, ALogP 2.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CC(C)CC(C=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: UYDNAMOWYNZLEX-YANBTOMASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.01, ALogP 4.79, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2cccc(O)c2)C2=C(CCCC2=O)O3)cc1
InChIKey: OMNJJRHZKZSZAM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 415.45, ALogP 4.47, HBA 7, HBD 2, PSA 93.57, QED 0.65
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl
InChIKey: YTOHMGKVIJYDIR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cc1nccc(N(Cc2ccc(/C=C/CN3CCC(N4CCCCC4)CC3)cc2)CC(C)(C)C)n1
InChIKey: VPYUGJLFJSAOOB-CMDGGOBGSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 475.73, ALogP 5.8, HBA 5, HBD 0, PSA 35.5, QED 0.48
Compound (SMILES): O=C(NCCCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIKey: VVHBVXFKYLSJMM-ULJHMMPZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 604.62, ALogP 6.04, HBA 10, HBD 2, PSA 160.57, QED 0.08
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1c(NC(=O)C(F)(F)Br)sc2c1CCCCC2
InChIKey: STQKKBMRFFZEIF-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.3, ALogP 5.33, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): CCC(NS(=O)(=O)c1cnn2cc(C)cnc12)c1ccc(OC)cc1
InChIKey: ARGXFNRGKUVQQU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.44, ALogP 2.48, HBA 6, HBD 1, PSA 85.59, QED 0.73
Compound (SMILES): NP(=O)(OCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: PLUOKMHXJSTGCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 564.81, ALogP 6.19, HBA 6, HBD 2, PSA 102.6, QED 0.14
Compound (SMILES): Cc1ccc([C@H]2C(=O)N([C@H]3CC[C@H](N)CC3)[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: TTXJPBZNVLUHPV-YSFYHYPLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 3.8, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCN(C)C)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: QCNKWCDVXOVJJW-MJHJCCMZSA-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 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 835.09, ALogP 4.01, HBA 13, HBD 3, PSA 181.6, QED 0.18
Compound (SMILES): Cc1cccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)c1
InChIKey: BBCRZUZTNSERNN-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): Cc1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: ZUSJHSCJJANLHP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1949 nM (pChEMBL 5.710000038146973)
Descriptors: MW 455.57, ALogP 4.64, HBA 5, HBD 3, PSA 89.18, QED 0.42
Compound (SMILES): COc1cc(Oc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2C#N)ccc1Cl
InChIKey: KACIKJVEXIWMLU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.92, ALogP 4.77, HBA 6, HBD 2, PSA 117.52, QED 0.51
Compound (SMILES): O=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1)c1ccc(Cl)cc1
InChIKey: WZNAEKJYYFVLAT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 523.06, ALogP 5.53, HBA 7, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@@H]1O
InChIKey: YEFWGWMTWXWDMD-NFWFBJQFSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 729.71, ALogP 0.85, HBA 16, HBD 6, PSA 209.99, QED 0.1
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: OAHLUMLHNGTJEM-XJZSZEIDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 814.99, ALogP 1.21, HBA 8, HBD 9, PSA 265.17, QED 0.06
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCCN(C)CC1
InChIKey: QPASNHHGRLZCGS-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 466.65, ALogP 3.75, HBA 4, HBD 0, PSA 30.03, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)c2conc2C(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: QBPKDGARPQNUMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.4, ALogP 3.94, HBA 6, HBD 0, PSA 77.99, QED 0.5
Compound (SMILES): CC(C)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: WPATZGLBVSBHBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 329.44, ALogP 2.09, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3ccc(F)cc32)c1
InChIKey: QVIUOFLLJBPKMI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.3, ALogP 2.79, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CNC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12
InChIKey: RUSORFYZKCLNDR-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Binding affinity to human cGAS (2 to 522 residues) expressed in Sf9 insect cells by surface plasmon resonance assay
Measurement: Kd = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 268.28, ALogP 1.46, HBA 5, HBD 2, PSA 79.52, QED 0.74
Compound (SMILES): CS/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GDSSETOTAPQCDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 546.51, ALogP 5.22, HBA 4, HBD 1, PSA 100.48, QED 0.36