lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@H](C)N)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: AHLSUHCHFBPXPL-WXLGKVTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 20860 nM (pChEMBL 4.679999828338623)
Descriptors: MW 501.75, ALogP 6.43, HBA 4, HBD 2, PSA 89.62, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](Sc1cccc(Cl)c1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PVHPWWINFBLQMR-GCFZXUBNSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3388.4 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1244.26
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1cccc(F)c1
InChIKey: PTHPJJHUJYMDKQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 237.32, ALogP 3.22, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2.Cl
InChIKey: VFXQFPNKKZLQHQ-LYCTWNKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as decrease in peak tail current amplitude by path clamp method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 390.9, ALogP 3.84, HBA 4, HBD 3, PSA 87.46, QED 0.74
Compound (SMILES): S=C1N(CCCC[C@H]2CNC(CC3CCCCC3)=N2)C[C@H](Cc2ccccc2)N1CCc1ccccc1
InChIKey: AQHCGEKXMXOGSR-KYJUHHDHSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 516.8, ALogP 6.25, HBA 3, HBD 1, PSA 30.87, QED 0.27
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)ccc1Cl
InChIKey: IJUJQMQYCJSJJF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 344.15, ALogP 3.26, HBA 6, HBD 0, PSA 87.26, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2cc(C)cc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: RYWKOBWSULWQHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 426.91, ALogP 2.91, HBA 6, HBD 1, PSA 96.83, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3c(SSc4cccc5cc(C(=O)NCc6ccc(OC)cc6)cnc45)cccc3c2)cc1
InChIKey: YYXAKFRTGXTCTG-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 646.79, ALogP 7.46, HBA 8, HBD 2, PSA 102.44, QED 0.14
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)on2)cc1
InChIKey: IYYARIBXJBIGHX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 225.25, ALogP 2.59, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): COc1cccc(-c2nc(C(=O)n3cccn3)co2)c1
InChIKey: GVGPXPFFXHPKKI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 269.26, ALogP 2.24, HBA 6, HBD 0, PSA 70.15, QED 0.73
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCNCC2)cc1F
InChIKey: WKPWFCICJIJNDA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.95, ALogP 3.54, HBA 6, HBD 3, PSA 83.12, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(CO)cc2)cc1
InChIKey: ZVOBXMNEZLNFJC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 297.4, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.91
Compound (SMILES): Cc1noc(C)c1-c1ccc(Cn2c(C)nc3c(N4CCOCC4)ncnc32)cc1
InChIKey: UZBKPFKUPDRBJJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.47, ALogP 3.29, HBA 8, HBD 0, PSA 82.1, QED 0.52
Compound (SMILES): NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUXQRANDPGSPRS-QOZQEUDZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 9.26 nM (pChEMBL 8.029999732971191)
Descriptors: MW 362.52, ALogP 2.99, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: DAQJYTKXJDLEKN-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 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 437.54, ALogP 4.91, HBA 5, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): CC(C)c1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ncnc2s1
InChIKey: QQWUCWPOJLZHJB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 490.64, ALogP 4.28, HBA 8, HBD 3, PSA 102.07, QED 0.36
Compound (SMILES): COc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F
InChIKey: BCLZKIRWDWQUPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 300.38, ALogP 4.49, HBA 1, HBD 0, PSA 13.11, QED 0.39
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2N[C@H]2CC[C@H](NCc3ccc4ccccc4c3)CC2)c2cc[nH]c2c1=O
InChIKey: SSNUDWPSNDXYFX-SOAUALDESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 554.72, ALogP 5.6, HBA 6, HBD 3, PSA 95.99, QED 0.24
Compound (SMILES): O=C(c1ccccc1)N1C[C@H]2OC34CCC1C2C31CCN(CCc2ccccc2)C4Cc2ccc(O)cc21
InChIKey: NTCCUWROZNYZLA-OUQYSMQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum membrane
Measurement: Ki = 0.548 nM (pChEMBL 9.260000228881836)
Descriptors: MW 506.65, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): NC(=O)c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: CIXVNTHTJXWOGO-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 by patch clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.48, ALogP 3.86, HBA 7, HBD 2, PSA 119.57, QED 0.42
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3cccc(OC)c3)n2)cc1
InChIKey: JYJXKFPVGIPYGK-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.48, ALogP 4.54, HBA 6, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
InChIKey: LKHXKCULVJOEHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.38, ALogP -0.2, HBA 6, HBD 2, PSA 138.96, QED 0.48
Compound (SMILES): O=C(O)c1cc2cc(Br)cc([N+](=O)[O-])c2oc1=O
InChIKey: IKQHRVXYTMOVAH-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 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 314.05, ALogP 2.16, HBA 5, HBD 1, PSA 110.65, QED 0.52
Compound (SMILES): CCCCCCc1ccc(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: PFVWZOZQBSGDKK-SFFUCWETSA-N
Target: Trehalose-phosphatase (SINGLE PROTEIN), Brugia malayi
UniProt: A8NS89
Assay: Competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.48, ALogP 0.82, HBA 8, HBD 4, PSA 142.75, QED 0.32
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIKey: XINWVEOLLNEWDD-BHNWBGBOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.28, ALogP -0.29, HBA 7, HBD 5, PSA 143.87, QED 0.51
Compound (SMILES): COc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
InChIKey: UIVZFFJWNPQWMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells preincubated for 60 mins followed by EGF induction measured after 10 mins by ELISA
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 337.41, ALogP 3.44, HBA 6, HBD 3, PSA 102.84, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FFKRQEREZALYIP-ROOABVRGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 971.08, ALogP -4.42, HBA 13, HBD 12, PSA 402.61, QED 0.07
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(C4CC4)cc3)noc2C(F)(F)F)c(F)c1
InChIKey: DCFQBTHLGHGUGK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.39, ALogP 6.11, HBA 4, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCC(O)CC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: KPCXPTZRDANCFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 3817 nM (pChEMBL 5.420000076293945)
Descriptors: MW 386.84, ALogP 2.66, HBA 6, HBD 3, PSA 107.03, QED 0.64
Compound (SMILES): CC(C)(Oc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1)[C@@H]1CCCO1
InChIKey: CBDXQJVYVSZIOA-NOXFTYBFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Antagonist activity at human GST-tagged IGF-1R (950 to 133 residues) expressed in baculovirus after 5 mins in presence of [gamma33P]-ATP by top count method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.61, ALogP 4.67, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Cc1ncn(-c2ccc(C(=O)N[C@H]3[C@H]4CC[C@H]3N(c3ncc(Cl)c5cnoc35)C4)c(Cl)c2)n1
InChIKey: PQCRELQHENQSGP-RQUSPXKASA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 484.35, ALogP 3.82, HBA 8, HBD 1, PSA 101.97, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc(-c2cccc(C(=O)O)c2)ccc1Oc1ccccc1C(C)(C)C
InChIKey: JALVGVUQGBFXGI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.59, ALogP 8.09, HBA 3, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): CCN(CC)C(=O)c1sc2ccccc2c1Cl
InChIKey: IWQQFDQSRCJZCJ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human 15N-labelled 6His-tagged PDL1 IgV domain H140E mutant (18 to 134 residues) expressed in Escherichia coli BL21 (DE3) by 1D-1H NMR spectroscopy
Measurement: Kd = 2500000 nM (pChEMBL 2.5999999046325684)
Descriptors: MW 267.78, ALogP 4.04, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): O=C(CNc1cc(=O)oc2ccccc12)OCC(=O)c1ccc(Br)cc1
InChIKey: PJRKWWRVWSZWLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 416.23, ALogP 3.39, HBA 6, HBD 1, PSA 85.61, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2cncc(Br)c2)cc1
InChIKey: BGPRJAKFLCWTBL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.37, ALogP 4.17, HBA 4, HBD 4, PSA 92.07, QED 0.34
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(O)ccc31)OCO2
InChIKey: GWJFUFDQTPBTHW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 525.52, ALogP 3.52, HBA 9, HBD 3, PSA 152.45, QED 0.29
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](CO)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: PBJHENLWEXVAAU-ZTYVOHGWSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1001.29
Compound (SMILES): CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: RDCNYQNKGWIHTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 431.46, ALogP 4.9, HBA 4, HBD 1, PSA 68.54, QED 0.33
Compound (SMILES): Cc1cc2c(N[C@H]3CC[C@H](N(C)C)CC3)ncnc2s1
InChIKey: HBAATYPOIUKKFI-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 290.44, ALogP 3.28, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(/C=N\O)c3c2)CC1
InChIKey: IBCJUIIXFRJMOE-UQQQWYQISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.52, ALogP 2.69, HBA 8, HBD 2, PSA 94.7, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])NC(=O)c2ccccc2)cc1
InChIKey: CEDBLLDAMNBHRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 410.36
Compound (SMILES): c1ccc(CCCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1
InChIKey: DPNGRMNVFKZZSM-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site after 1 hr by fluorescence assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 546.72, ALogP 6.43, HBA 7, HBD 2, PSA 75.2, QED 0.17
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3cn(CC4CCNCC4)nc23)ccn1
InChIKey: QZJHLQYMHQMSIQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.92, ALogP 5.03, HBA 6, HBD 2, PSA 67.66, QED 0.46
Compound (SMILES): CC(C)CCOc1cccc2occ(CN(CCO)C(=O)Cc3ccccc3)c(=O)c12
InChIKey: CAZYERFHJGETDS-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.51, ALogP 3.78, HBA 5, HBD 1, PSA 79.98, QED 0.54
Compound (SMILES): Cc1cc(N/N=C/c2cn(C)c3ccccc23)nc2ccccc12
InChIKey: RRMVSDPSXZIQTG-CIAFOILYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.39, ALogP 4.48, HBA 4, HBD 1, PSA 42.21, QED 0.45
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: POBFYAMABWFWCO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradish peroxidase/choline oxidase coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 575.67, ALogP 2.52, HBA 11, HBD 1, PSA 117.13, QED 0.35
Compound (SMILES): Cc1cncc(Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)nc2)c1
InChIKey: NKTWSUGVJMPSNJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.45, ALogP 3.41, HBA 4, HBD 1, PSA 71.95, QED 0.76
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)cc3)c(C)c2)ncn1
InChIKey: WEZBUZDHZHQDGE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 383.84, ALogP 4.92, HBA 5, HBD 3, PSA 88.17, QED 0.58
Compound (SMILES): CN(C)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1
InChIKey: SOVIURHDFSQRNW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 306.41, ALogP 3.17, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccco1)B(O)O
InChIKey: VBMZPPMTJIKKJN-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.27
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCOCC1
InChIKey: ZESOVNUUCXNPBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 338.43, ALogP 3.74, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(CNc2cccc3cccnc23)cc1)NO
InChIKey: VDMUXOVDVZIVBU-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 319.36, ALogP 3.37, HBA 4, HBD 3, PSA 74.25, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn(Cc5ccc(F)cc5)c4c3c2)ccn1
InChIKey: SBZWDKFEGYDKIU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 369.4, ALogP 4.54, HBA 5, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): Fc1ccc(CC(c2cccnc2)c2cccnc2)c(C2CC2)c1
InChIKey: UYIPXDGPIGXHCH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.4, ALogP 4.87, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1ncnn1C
InChIKey: JYGFFBQCZNEPMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 303.37, ALogP 3.52, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc12
InChIKey: NPWWCJQCZNQRMS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.48, ALogP 4.43, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: FXGIQTGYEVOOOM-CATZNBOOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 495.58, ALogP 4.5, HBA 6, HBD 2, PSA 127.64, QED 0.24
Compound (SMILES): NC(=O)c1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1
InChIKey: NVROJEMUPJXPBI-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): O=C(c1cccc(F)c1)c1cc(C(=O)C(F)(F)F)n(-c2cnn(O)c2)c1
InChIKey: VHGGIBCVCVIDQR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric method
Measurement: IC50 = 42270 nM (pChEMBL 4.369999885559082)
Descriptors: MW 367.26, ALogP 3.03, HBA 6, HBD 1, PSA 77.12, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2cc(F)ccc2c1-c1ccc(Cl)cc1
InChIKey: CWDRRLFHHJPBBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 450.29, ALogP 6.32, HBA 3, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): N#CC1CC2(C1)CN(c1cccc3ncnn13)C2
InChIKey: DTYHCWAJXZNIIK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.28, ALogP 1.47, HBA 5, HBD 0, PSA 57.22, QED 0.76
Compound (SMILES): c1ccc2c(NC3=NCC4(CN5CCC4CC5)N3)ncnc2c1
InChIKey: BYODFSOMIWWCOB-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 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 308.39, ALogP 1.47, HBA 6, HBD 2, PSA 65.44, QED 0.83
Compound (SMILES): CCCCC(NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NC(CCCC)C(=O)N1)C(N)=O
InChIKey: HHBSTFPFQYDMBO-FMIAHUORSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1490.85
Compound (SMILES): CCCOc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)cc1
InChIKey: FOYKZQRMPFYIQG-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 562.74, ALogP 5.51, HBA 9, HBD 1, PSA 103.93, QED 0.15
Compound (SMILES): NC(N)=N/C(N)=N/Cc1ccc(Cl)c(Cl)c1
InChIKey: ZHZPKDJDPIALEI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 260.13, ALogP 1.08, HBA 1, HBD 3, PSA 102.78, QED 0.55
Compound (SMILES): Cn1cc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: MEXBEWINYIUCNM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.61, ALogP 4.41, HBA 8, HBD 2, PSA 109.58, QED 0.4
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCN(S(=O)(=O)Cc2ccon2)[C@H]2CCC[C@H](N3CC[C@H](O)C3)[C@H]21
InChIKey: LKHLWYRFNPPXRF-GRSYGWAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 523.06, ALogP 1.9, HBA 7, HBD 1, PSA 107.19, QED 0.62
Compound (SMILES): Clc1ccc2[nH]cc(Cc3c[nH]c4ccc(Cl)cc34)c2c1
InChIKey: ZPDALSGUMJKPKN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.2, ALogP 5.55, HBA 0, HBD 2, PSA 31.58, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCC(O)CC5)n4)CCC3)cc2)cn1
InChIKey: JJVKVATVGFBOAC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.46, ALogP 2.54, HBA 8, HBD 2, PSA 114.19, QED 0.7
Compound (SMILES): O=C1NC(=O)C2C=CNC2N1
InChIKey: FHDKQBJNGMYBDD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 153.14, ALogP -1.12, HBA 3, HBD 3, PSA 70.23, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OC)c(OC)c3)c2)cc1OC
InChIKey: OFIYEANYIUONIO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.45, ALogP 4.41, HBA 6, HBD 1, PSA 78.91, QED 0.62
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(Br)c1
InChIKey: UUDVTPMWBPMUFH-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 355.24, ALogP 4.28, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: QZXBOHMNZZYDLN-CZOGJILBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 3539.92
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccccc24)CN(C(C)(C)C)C3=O)cc1Cl
InChIKey: KLQVWLGNTDIVHJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.92, ALogP 5.26, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CN(CCCCOc1ccc2c(c1)NC(=O)CC2)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: WIJUWJDUUDINBR-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 420.51, ALogP 2.93, HBA 5, HBD 2, PSA 79.36, QED 0.58
Compound (SMILES): N=C(N)N1CCCC(Cc2cccc3occc23)C1
InChIKey: ZLIBCFZIBCZWNW-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 methylation measured after 48 hrs by ELISA method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.34, ALogP 2.58, HBA 2, HBD 2, PSA 66.25, QED 0.64
Compound (SMILES): O=C(CCNS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1)NO
InChIKey: NBXCLSWEDWOBER-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.16, ALogP 0.87, HBA 5, HBD 4, PSA 115.73, QED 0.47
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)c(OC)c1
InChIKey: NBHFSMDVEUUJJR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 490.6, ALogP 4.44, HBA 8, HBD 0, PSA 74.78, QED 0.34
Compound (SMILES): CCN(CC)Cc1cc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)ccc1O
InChIKey: WIYXGAMTYRQBPF-FBHDLOMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 383.44, ALogP 3.87, HBA 6, HBD 1, PSA 68.23, QED 0.73
Compound (SMILES): CNCCN(C)Cc1ccc(-c2cccc(C(=O)OC)c2)o1.Cl
InChIKey: DRONBKDRRGCZLK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human N-terminal GST-tagged PRMT1 (2 to end residues) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H4 peptide as substrate preincubated for 15 mins followed by substrate/[3H]-SAM addition measured after 60 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.37, ALogP 2.38, HBA 5, HBD 1, PSA 54.71, QED 0.8
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cnccc1Cl
InChIKey: BJPUHOBDEBHQRV-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 329.83, ALogP 3.13, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)cc12
InChIKey: NEDXWYOBFJNWEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 474.88, ALogP 4.1, HBA 5, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCCCCCN2CCCC2)cc1
InChIKey: DWKZXEXTVBRZEL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Galphai2 assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.46, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCC(F)CC4)CC3)c2c1
InChIKey: CDBUIJWZGYVRDI-QAQDUYKDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.45, ALogP 3.66, HBA 5, HBD 1, PSA 64.84, QED 0.91
Compound (SMILES): CCCc1nc2ccc(-c3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DQGDCPKSXDTGCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 476.58, ALogP 7.08, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): Cc1ccc2occ(/C=N/c3cc([N+](=O)[O-])ccc3O)c(=O)c2c1
InChIKey: ZGWAKRLPJIOLFM-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 324.29, ALogP 3.47, HBA 6, HBD 1, PSA 105.94, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3cc(Cl)cc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: GPBFZCYJYRLJBU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 529.04, ALogP 8.75, HBA 3, HBD 3, PSA 87.66, QED 0.23
Compound (SMILES): CCC(CC)(c1ccc2c(c1)OCCO2)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: GSFVAKUVWLMOLW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after overnight incubation by TopCount method
Measurement: Ki <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 414.53, ALogP 4.42, HBA 4, HBD 2, PSA 80.42, QED 0.63
Compound (SMILES): COc1cc(C(C)(C)NC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: UZPCCONBZIFGNY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 532.07, ALogP 5.1, HBA 8, HBD 3, PSA 122.31, QED 0.31
Compound (SMILES): C[C@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: JBSVGZAQOQVOEB-NWDGAFQWSA-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 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.67
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(c2ccn(-c3ccccc3)n2)CC1
InChIKey: JEZZQVWVDVULKU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.34, ALogP 4.68, HBA 4, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): CCCCC(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: MNYDEQIVRGYSNA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 392.55, ALogP 6.65, HBA 5, HBD 1, PSA 55.98, QED 0.37
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)NO)Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: VBMQORMYXJZHKU-OIBXWCBGSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human MMP10 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate by spectrophotometric analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 658.06, ALogP 1.9, HBA 9, HBD 7, PSA 251.25, QED 0.08
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(Oc2cccnc2)CC1
InChIKey: ACMLGIFGCCVFKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.38, ALogP 3.69, HBA 5, HBD 0, PSA 62.04, QED 0.72
Compound (SMILES): CN(C/C=C/c1ccccc1Cl)Cc1ccc2c(c1)CCO2.Cl
InChIKey: QUXLMYXEDQCTMA-CVDVRWGVSA-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 313.83, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2(F)F.Cl
InChIKey: QVCHNYDEKZMOOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.47, ALogP 4.14, HBA 6, HBD 0, PSA 64.16, QED 0.6
Compound (SMILES): NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1
InChIKey: QMSYRAZMYGWQJB-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 313.28, ALogP 2.25, HBA 4, HBD 2, PSA 73.16, QED 0.91
Compound (SMILES): O=C(Nc1ccc(C2CN(C(=O)c3ccccc3)C2)cc1)N1Cc2ccc(F)cc2C1
InChIKey: PUZDAMWKLYHMCI-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 415.47, ALogP 4.61, HBA 2, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): COc1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1.Cl
InChIKey: UKZKLLVFHMPIMX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 378.44, ALogP 1.4, HBA 8, HBD 1, PSA 85.17, QED 0.73