lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2cn[nH]c12
InChIKey: OXSDTRSIBXBIJL-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.79, ALogP 4.86, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Br)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: YPPAKQGJYNSQBP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 535.4, ALogP 3.4, HBA 8, HBD 3, PSA 148.4, QED 0.34
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: ZXRNTLBFGWGCHP-GMNPBYEVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) by ADP-Glo assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.49, ALogP 2.44, HBA 6, HBD 2, PSA 69.2, QED 0.47
Compound (SMILES): CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIKey: BSBCQRNFTUWDHR-GUUAQPORSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Suc-Ala-Ala-Pro-Phe-para-nitroanilide as substrate after 5 mins by spectrophotometric method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 556.7, ALogP 2.89, HBA 7, HBD 3, PSA 126.07, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2cccc(Cl)c2)cc1
InChIKey: RNLWMHMIIOVFIO-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 410.93, ALogP 4.66, HBA 3, HBD 4, PSA 79.18, QED 0.36
Compound (SMILES): Cc1ccc(S)c2ncccc12
InChIKey: BCGPICVOCDHMIC-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)c(F)c1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: NIOWZBRANMQGTI-SQQVDAMQSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.37, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: FUTBVVSROFKXMI-CHQNGUEUSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(CC(C)C)cc3F)ccc21
InChIKey: SOUWOUHKLYNOQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.56, ALogP 5.34, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): O=C(Nc1nccn2cc(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1
InChIKey: LAZAYQNLIBNORP-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.47, ALogP 5.17, HBA 4, HBD 1, PSA 59.29, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: RLMCAIQXLCAGHZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.52, ALogP 4.38, HBA 7, HBD 2, PSA 109.34, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(N4CCCCC4)cc3)C2=O)ccc1OC(=O)C(C)C
InChIKey: XQHBVQPALHCFIZ-SIHVKLMXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 473.61, ALogP 6.47, HBA 5, HBD 0, PSA 55.84, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HCHPYFQNWIFKLD-SQIBDWRESA-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 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 1026.21
Compound (SMILES): CCn1c(C(=O)NC(CO)CCO)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: USVMNELRFSZQHI-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 2494 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.72, ALogP 4.72, HBA 6, HBD 4, PSA 103.95, QED 0.26
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)NCCCCCNC(=O)c2cccc(Nc3ccc([N+](=O)[O-])c4nonc34)c2)cc1
InChIKey: IXHNJJKIQLQMFY-HAHDFKILSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 631.7, ALogP 4.69, HBA 11, HBD 4, PSA 181.39, QED 0.06
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2c3cccc(C(=O)N4CCOCC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: ZPVAFFQWXDTEMA-IZZDOVSWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 642.07, ALogP 3.26, HBA 9, HBD 2, PSA 159.85, QED 0.29
Compound (SMILES): Cc1ncnc(N2CC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCOCC4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: ZBMGWFHCZKCBEX-NDEPHWFRSA-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 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 573.66, ALogP 3.69, HBA 9, HBD 0, PSA 117.24, QED 0.25
Compound (SMILES): NCc1cc(-c2cccnc2)ncc1C(F)(F)F
InChIKey: PSZZXBDPDMURTK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 253.23, ALogP 2.62, HBA 3, HBD 1, PSA 51.8, QED 0.89
Compound (SMILES): COc1cc2c(ccc(=O)n2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: FFVNHKQONMKRRU-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.39, ALogP 2.35, HBA 5, HBD 1, PSA 77.4, QED 0.79
Compound (SMILES): O=C1CCc2cc3cc(c2N1CCCN1CCOCC1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: JJAULVYQLOLUDN-DRYSHGSZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 624.14, ALogP 3.03, HBA 11, HBD 2, PSA 116.93, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2CO)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
InChIKey: XVQYLXCCZQNJKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.43, ALogP 3.05, HBA 9, HBD 2, PSA 96.28, QED 0.55
Compound (SMILES): O=c1[nH]c2ccccc2n1[C@H]1CC[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)CC1
InChIKey: VAIVOVBWSUCRJL-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) transfected in human SW480 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 48 hrs by ST-luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.95, ALogP 4.92, HBA 7, HBD 1, PSA 94.28, QED 0.4
Compound (SMILES): C[C@H]1CC[C@@H]2[C@](C)(C=O)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZASQVPIQOKLZFE-HABJMVFVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.56, ALogP 5.93, HBA 3, HBD 1, PSA 50.19, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)c3nc4c(C(N)=O)cccc4[nH]3)CC2)CC1
InChIKey: GZLDWBHFXDGUMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 470.57, ALogP 2.26, HBA 6, HBD 3, PSA 133.65, QED 0.63
Compound (SMILES): Cc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: KUGZYTXNSPFTBX-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 272.3, ALogP 2.93, HBA 4, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): Cc1cc(O)c2c(c1)Cc1c(Cl)c(O)cc(O)c1C2=O
InChIKey: FFKREEKMKSSXKM-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 290.7, ALogP 2.9, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): Nc1ccc(NCCc2ccc(OCCCN3CCCCC3)cc2)nc1
InChIKey: SKLKYMNXKBBKKF-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.5, ALogP 3.57, HBA 5, HBD 2, PSA 63.41, QED 0.67
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC(F)(CN)CC2)c2ccc(C#N)cc2)cc1F
InChIKey: JDSMYGIBQBAILZ-UHFFFAOYSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.48, ALogP 3, HBA 5, HBD 1, PSA 82.59, QED 0.73
Compound (SMILES): COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCOCCCCOCCCN)C3=O
InChIKey: HZCWFXMCNAKZMP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 630.74, ALogP 3.77, HBA 9, HBD 2, PSA 140.5, QED 0.15
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]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](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(C)C)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: DXJFZUSVMFVPOO-ATVWSPHASA-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 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 3461.85
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(F)cc2F)s1
InChIKey: DKFSWGWZVKUPRG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 316.33, ALogP 4.63, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(-c3ccc(Cl)s3)cc(C(C)(C)C)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: RQSYKFMBRNMOQW-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 5501 nM (pChEMBL 5.260000228881836)
Descriptors: MW 467.04, ALogP 6.43, HBA 5, HBD 2, PSA 87.72, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C1=O
InChIKey: JESKWCVDAANLJE-KCNPKYBPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 984.12, ALogP 3.62, HBA 7, HBD 9, PSA 250.5, QED 0.04
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cc5ccccc5o4)cc23)n1
InChIKey: FAMCONSWGPBLET-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.35, ALogP 4.02, HBA 5, HBD 2, PSA 93.62, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc(C)c3)cc1)C2.[Br-]
InChIKey: XJGMZYPPFIQEIH-BFVDCFMLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 386.47, ALogP 4.17, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG by patch clamp method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3c2oc2ccccc23)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1
InChIKey: NZDTURVTBGFCJP-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 6.15, HBA 5, HBD 2, PSA 77.82, QED 0.27
Compound (SMILES): NP(=O)(OCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: IFGRZKHRJZWZKC-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 563.22, ALogP 5.38, HBA 6, HBD 2, PSA 102.6, QED 0.17
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NTJVCYLHJRYAHT-QFIPXVFZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 214.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 389.45, ALogP 3.73, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cccc(OC)c3)cc2)nc2ccccc21
InChIKey: FWCIRSKMJGVTSM-YZSQISJMSA-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 tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 4.11, HBA 5, HBD 1, PSA 68.51, QED 0.3
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](Sc1cc(Cl)cc(Cl)c1)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: DIUIGEYUVKCEAG-FLHMFJQJSA-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 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1244.26
Compound (SMILES): Cc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: MMVNBNVFIIGGPC-AWEZNQCLSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): COc1ccccc1C1=NN(c2ccccc2)C(c2cccc(Cl)c2Cl)C1
InChIKey: ARZVLMBXBCFQGE-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 30308 nM (pChEMBL 4.519999980926514)
Descriptors: MW 397.31, ALogP 6.36, HBA 3, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1
InChIKey: QCXVUWZBKUVOCY-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 392.46, ALogP 1.96, HBA 8, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CCC(C)C)c(=O)n1Cc1ccccc1
InChIKey: ZBJPOXCZZWJOGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 392.46, ALogP 2.91, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): CN(CC#Cc1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: VSIWGRZTERUOHQ-UHFFFAOYSA-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 353.47, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4cc(F)ccc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: LSLKUDMWUVWZKW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 7415 nM (pChEMBL 5.130000114440918)
Descriptors: MW 515, ALogP 7.71, HBA 4, HBD 0, PSA 27.05, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)nc1C.Cl
InChIKey: AEIUYQRNJSKQKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.53, ALogP 2.63, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(CC(=O)C(F)(F)C(F)(F)F)cc1)Nc1ccccc1
InChIKey: RTGXLHQZZZLPMX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 456.41, ALogP 5.13, HBA 3, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C4CCCC4)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: XPMWGTNAXLLKKV-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 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 629.21, ALogP 5.67, HBA 7, HBD 1, PSA 88.15, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(=O)c3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: FQHXSSLUNKXTLJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 280.28, ALogP 3.41, HBA 3, HBD 1, PSA 76, QED 0.58
Compound (SMILES): CCCCCCCCCCCc1c(C(=O)CC(C)CC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: ZFSQWBIXSAVANK-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.05, ALogP 7.59, HBA 3, HBD 1, PSA 59.3, QED 0.23
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OCc2ccccc2)c(O)c1
InChIKey: INNFPOKOGAJYEY-JJIBRWJFSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 542.66, ALogP 5.91, HBA 7, HBD 2, PSA 79.62, QED 0.23
Compound (SMILES): COC(=O)c1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
InChIKey: NDEPFJYRTMBJDR-WGCWOXMQSA-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 351.45, ALogP 3.94, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3)c12
InChIKey: IECXGROAAOYGPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (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 = 9046 nM (pChEMBL 5.039999961853027)
Descriptors: MW 386.46, ALogP 4.64, HBA 4, HBD 3, PSA 85.94, QED 0.48
Compound (SMILES): O=C(CNC(=O)Nc1ccc2cnccc2c1)NC1CCCCC1
InChIKey: QTILZOLUTFIJQP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 326.4, ALogP 2.81, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): COc1cc(OC)cc(-c2nn3c(-c4ccccn4)nnc3s2)c1
InChIKey: ONBOJUVGPIZYOV-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 339.38, ALogP 2.93, HBA 8, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)C2CCC2)c1
InChIKey: SXZYVROPHSTSRM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 295.43, ALogP 4.03, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N4CCC(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KADFHARZPGEJPM-DSSMMGBBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 612.83, ALogP 3.9, HBA 7, HBD 4, PSA 119.33, QED 0.32
Compound (SMILES): O=C(N[C@H]1COc2ccccc2N(C2CC2)C1=O)c1cc(Cc2ccccc2)on1
InChIKey: NWRTYCXBUOHPGL-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 2.95, HBA 5, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)O)C2=O)cc1
InChIKey: FTCRXNUCDQXLQA-SANMLTNESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.62, ALogP 5.91, HBA 4, HBD 1, PSA 79.2, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCCOc3cc(=O)oc4ccccc34)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ALKQFZOTKQRARU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 545.57, ALogP 3.84, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): Nc1c(-c2ccccc2)nc2ccccn12
InChIKey: RJGJCHYNEWULMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 2.58, HBA 3, HBD 1, PSA 43.32, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(CN2CCCCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: BOERGOUSQUDFSZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.44, ALogP 3.89, HBA 8, HBD 2, PSA 104.12, QED 0.5
Compound (SMILES): O=c1[nH]c2ncccc2n1-c1nc(N2CCCC(C(O)C3CC3)C2)ccc1F
InChIKey: NPNHGCUWUHBIIE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 2.24, HBA 6, HBD 2, PSA 87.04, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCOC(C)(C)C1=O
InChIKey: TYTIRADWCZUZHM-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) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.41, ALogP 3.15, HBA 7, HBD 1, PSA 94.98, QED 0.68
Compound (SMILES): Cc1cc(-c2c[nH]c(C(N)=O)c2)ccn1
InChIKey: LBTIZDWNNJGFHX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 201.23, ALogP 1.48, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): O=c1cc(-c2cc(F)cc(F)c2)oc2c1ccc1ccccc12
InChIKey: GDSPDVHFGAYHKO-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 308.28, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1OC2
InChIKey: IBPFVBZVPJFDHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 496.49, ALogP 5.73, HBA 6, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): O=C(Cn1c(-c2ccncc2)cc2ccccc21)NCc1ccccn1
InChIKey: WZGCSCUTQNHMDL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 30870 nM (pChEMBL 4.510000228881836)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: ADGGYDAFIHSYFI-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CN(Cc1cc(F)cc(F)c1F)C(=O)C1(C)CCCCC1
InChIKey: OCPQFPCBYIDUNI-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 299.34, ALogP 4.03, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIKey: VDKMKWRUHDKDKT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 430.43, ALogP 3.49, HBA 6, HBD 1, PSA 75.42, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(N)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: VSGYGEXKPVPOGT-QBBQCFRVSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human CathA-IRES-6His-tagged NEU1 expressed in HEK293T cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 433.42, ALogP -1.52, HBA 10, HBD 6, PSA 193.05, QED 0.28
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](Cc1c[nH]c2ccccc12)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: VAPZQYBAVKSEAW-DRODSASKSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1100.42
Compound (SMILES): CCCCOP(=O)(OCCCC)Oc1cccc2ccccc12
InChIKey: PLDKUKDLHVUHPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 336.37, ALogP 5.96, HBA 4, HBD 0, PSA 44.76, QED 0.4
Compound (SMILES): CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N3CCCC3)CC[C@@H]12
InChIKey: CEBHSTUSUKFQEF-KIBSRLPBSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 473.74, ALogP 6.32, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CC[C@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-HFRLZFEPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): NCc1ccccc1CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: WDRULORDXYZPQS-FTJBHMTQSA-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 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): CCCCN1CCCN(C)[C@H](Cc2ccccc2)C1
InChIKey: VIHJJXMOQCFRAY-QGZVFWFLSA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 260.43, ALogP 3.04, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1ccccn1)c1cccc(-c2ncccc2C(F)F)c1
InChIKey: LEGRQHYTNOZRDA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.41, ALogP 7.02, HBA 3, HBD 1, PSA 54.88, QED 0.32
Compound (SMILES): CC(C)[C@]1(C(=O)O)CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: JXRLLOMGFVZOEW-GDJIYFAZSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 566.58, ALogP 6.03, HBA 7, HBD 3, PSA 135.5, QED 0.26
Compound (SMILES): COC(=O)C1=C(Nc2ccc(F)cc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: OKFBKFSERQIYJO-DHDCSXOGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 379.35, ALogP 3.14, HBA 6, HBD 2, PSA 93.31, QED 0.41
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCCCC2)cc1O
InChIKey: OKVBCCLFIDEIDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 291.39, ALogP 3.24, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): S=c1oc(-c2ccc3c(c2)OCCO3)nn1CN1CCN(Cc2ccccc2)CC1
InChIKey: BISJIGFMGIPMQT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by enzyme immuno assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 424.53, ALogP 3.42, HBA 8, HBD 0, PSA 55.9, QED 0.58
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)cc3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: AALIYJLGHAGHNS-UHFFFAOYSA-F
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1347.12
Compound (SMILES): CC(C)(C)CC(O)C(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2(C)C
InChIKey: RJMICFNYKBVTGB-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 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 382.53, ALogP 3.17, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): O=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3ncnc4c3CSC4)ccc21
InChIKey: DZAFHPMCOMLULI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 419.47, ALogP 4.92, HBA 8, HBD 1, PSA 95.07, QED 0.5
Compound (SMILES): CNc1cc(Nc2cccc(S(=O)(=O)NC)c2)ncn1
InChIKey: ZFRWTARQXYQIQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.35, ALogP 1.17, HBA 6, HBD 3, PSA 96.01, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1cncc3ccccc13)n2CCN1CCOCC1
InChIKey: CLKFGFKQJDZYRA-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 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 481.6, ALogP 4.97, HBA 7, HBD 0, PSA 69.21, QED 0.33
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: VORBOOYVSKGYRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 532.59, ALogP 4.11, HBA 8, HBD 1, PSA 99.47, QED 0.29
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2c(OC)cccc2[nH]1
InChIKey: SSBBDQUIHDWUMZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.31, QED 0.51
Compound (SMILES): CCc1n[nH]cc1-c1cc2nc(CN3CCCC3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: YHTDHWMHVYHGFH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 329.43, ALogP 2.53, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): C[C@H](c1ccccc1)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIKey: UWQNWXMVIFOIBT-LLVKDONJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 402.46, ALogP 2.86, HBA 8, HBD 1, PSA 107.09, QED 0.55
Compound (SMILES): O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cncs2)c1
InChIKey: GAWVULNDIBAUHU-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.52, ALogP 4.48, HBA 6, HBD 1, PSA 76.46, QED 0.48