lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: HXBRBOYWXDLHDC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: GPCRScan assay: inhibition of Alpha1A
Measurement: Ki = 2655.83 nM (pChEMBL 5.579999923706055)
Descriptors: MW 596.69, ALogP 5.86, HBA 6, HBD 3, PSA 115.88, QED 0.2
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2cc(F)cc(Cl)c2)CC1
InChIKey: ZHZNNCWKEUTDEE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.92, ALogP 4.61, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): COP(=O)(Cc1ccc(Nc2ncc3scc(-c4ccccc4C(C)=O)c3n2)cc1)OC
InChIKey: XZXSGTBXSJOYHB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.49, ALogP 6.29, HBA 8, HBD 1, PSA 90.41, QED 0.24
Compound (SMILES): CCOc1ccc(CN2c3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4OC)ncc3-n3cnnc3[C@H]2CC)cc1
InChIKey: NFLBKSBPFWEPMG-AREMUKBSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 2915 nM (pChEMBL 5.539999961853027)
Descriptors: MW 597.72, ALogP 4.5, HBA 11, HBD 2, PSA 122.56, QED 0.27
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)cc2OC)nc2[nH]ccc12
InChIKey: DTAQNJRTPPUJGH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.45, ALogP 2.58, HBA 7, HBD 2, PSA 101.6, QED 0.65
Compound (SMILES): O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1c1ncc[nH]1
InChIKey: ZQXVUBDNHQEMGO-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of human HIPK2 using NKRRRSPTPPE as substrate preincubated for 10 mins followed by substrate and [33P-ATP] addition by scintillation counting method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 528.78, ALogP 4.26, HBA 3, HBD 1, PSA 66.06, QED 0.34
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(F)cccn3c2=O)cc1
InChIKey: BOIJXAYSTPBLMF-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 328.35, ALogP 1.82, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): NC(N)=NCP(=O)(O)CP(=O)(O)O
InChIKey: OBKMPHPQQSIVNZ-UHFFFAOYSA-N
Target: Isopentenyl-diphosphate Delta-isomerase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: Q46822
Assay: Binding affinity to Escherichia coli IPP isomerase assessed as inhibition constant
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 231.09, ALogP -1.38, HBA 3, HBD 5, PSA 159.23, QED 0.23
Compound (SMILES): CN(C(=O)CCl)c1ncnc2c1c(-c1ccc3ccccc3c1)nn2C(C)(C)C
InChIKey: XBGAXULQEFFGNZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.91, ALogP 4.6, HBA 5, HBD 0, PSA 63.91, QED 0.47
Compound (SMILES): C#CC(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: LQFQHDQRCNAOGY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.51, ALogP 3.47, HBA 6, HBD 2, PSA 108.28, QED 0.39
Compound (SMILES): Cc1cnc2nc(N3CCN(C)CC3)c3nncn3c2c1
InChIKey: UJXROVRCLVSQDF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.34, ALogP 0.73, HBA 7, HBD 0, PSA 62.45, QED 0.66
Compound (SMILES): O=C1C=CC(=NOS(=O)(=O)c2cc(Cl)ccc2Cl)C=C1
InChIKey: NJGLCKXKWGMBDE-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of FAM-conjugated ssDNA binding to His-tagged wild type RAD52 (unknown origin) expressed in Rosetta2(DE3)/pLysS cells measured after 30 mins by fluorescence polarization assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 332.16, ALogP 2.75, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccccc1)c1sccc1C
InChIKey: NKRKZXSPGIZNOA-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.69, ALogP 5.25, HBA 5, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): Cc1ccc(F)c(Oc2nc(NC(=O)C(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)c1
InChIKey: UOYSZUILYISANI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 465.46, ALogP 4.81, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: DJEJEZCTGDBUIC-DHSLYTQISA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 535.66, ALogP 6.28, HBA 7, HBD 3, PSA 145.38, QED 0.05
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccc(OC)c(OC)c1
InChIKey: CMACUDZMVBLHGS-MURFETPASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 429.65, ALogP 7.13, HBA 3, HBD 1, PSA 47.56, QED 0.2
Compound (SMILES): C/C=C/C(=O)NCC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: RWYAYMGYSQNFIY-DUXPYHPUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 472.55, ALogP 3.35, HBA 7, HBD 3, PSA 108.48, QED 0.43
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: MWIYNOVSCCIOQD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.52, ALogP 4.29, HBA 3, HBD 3, PSA 95.66, QED 0.28
Compound (SMILES): CCCC(=O)c1ccc(-c2ccc(OC)c3nc(C4CC4)nn23)cc1
InChIKey: NSSNFCVLRDLOBS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.41, ALogP 4.27, HBA 5, HBD 0, PSA 56.49, QED 0.63
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(/C=C/c3ccccc3)cccc21
InChIKey: VLMHPCPHBYNYJY-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 295.29, ALogP 2.85, HBA 4, HBD 1, PSA 72.44, QED 0.75
Compound (SMILES): COC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: WVWBQXJWRJMISR-HKUYNNGSSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.48, ALogP 3.55, HBA 6, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): Cc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: SYTFXTBQPNDATE-MOSHPQCFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 3.69, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): C/C(=N\NC(N)=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: AODKDQVAHNORKL-VIZOYTHASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 337.37, ALogP -0.38, HBA 7, HBD 3, PSA 158.35, QED 0.51
Compound (SMILES): O=C(c1cncn1Cc1ccc(F)cc1F)N1CCN(C2CC2)c2ccccc21
InChIKey: XZSMYYVGVXAOKM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 394.43, ALogP 3.84, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@H]3CCCN(C(=O)[C@@H]4COC(=O)C4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: XJRABYCSGVKSNC-CDSYHYPYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.57, ALogP 2.86, HBA 7, HBD 2, PSA 126.93, QED 0.46
Compound (SMILES): CC(C)Oc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1
InChIKey: YBKCBFXKFOVNOR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 457.58, ALogP 4.63, HBA 6, HBD 1, PSA 77.29, QED 0.48
Compound (SMILES): CCOC(=O)CNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: DUULATIXSCXERO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.37, ALogP 2.35, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4cccc(Cl)c4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: VBQOSIWHDNDGSV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 567.01, ALogP 7.05, HBA 7, HBD 1, PSA 95.98, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cccc(OC)c3F)ccc12
InChIKey: JZLBMZAOMBPYHG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 430.44, ALogP 4.75, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)NC(=N)NCC(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: MDGWKRDTUKHWCK-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 18340 nM (pChEMBL 4.739999771118164)
Descriptors: MW 463.52, ALogP 0.48, HBA 7, HBD 5, PSA 172.7, QED 0.28
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3c[nH]c4ncc(C(=O)NCc5cccnc5)cc34)cc2c1
InChIKey: JJPSDVXWXVTLCG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 436.48, ALogP 4.06, HBA 5, HBD 3, PSA 112.66, QED 0.38
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@@H]23)cc1
InChIKey: BQFAYGIRZCZVDC-NJDAHSKKSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.47, ALogP 3.43, HBA 5, HBD 0, PSA 80.75, QED 0.54
Compound (SMILES): Cc1nc(C(=O)Nc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc2C)cs1
InChIKey: VVMKCGXINVQJFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 3.9, HBA 5, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(Cl)c(O)c2)n1)c1cccc(F)c1
InChIKey: ZOLFFQXQEVCZQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 579.06, ALogP 5.48, HBA 7, HBD 4, PSA 132.89, QED 0.16
Compound (SMILES): Fc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)nc45)nc23)cc1
InChIKey: UGIZVWRWHHAOEK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.41, ALogP 4.76, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cnn2-c2cccc(N3CCN(C)CC3)n2)cc1C#N
InChIKey: BEABCZGDGKSOBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC assessed as inhibition of SLP76 phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.5, ALogP 3.86, HBA 7, HBD 0, PSA 70.21, QED 0.48
Compound (SMILES): C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)nc3)nc3c2CSCC3)c1
InChIKey: KKZFLLDKTRTLOZ-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.54, ALogP 4.72, HBA 8, HBD 2, PSA 98.26, QED 0.5
Compound (SMILES): O=C1CC(c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)Oc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c21
InChIKey: CFEIKLDRXMJARP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 732.97, ALogP 7.05, HBA 9, HBD 1, PSA 77.95, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SXUMLHZCSVRHKE-MWKZLACESA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1376.62
Compound (SMILES): C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: LWZHOYAGYANMNW-DPHITLOKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 499.85, ALogP 1.42, HBA 10, HBD 5, PSA 172.08, QED 0.22
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1cc(F)c(-c2ccccc2OC)nc1OC
InChIKey: BMMDSLWGWCCZAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.48, ALogP 5.31, HBA 7, HBD 0, PSA 79.77, QED 0.34
Compound (SMILES): CCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIKey: XUMFVMIKYYVDEJ-RORUDZPBSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 503.77, ALogP 7.82, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(-c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)c1
InChIKey: XZOVOVZVUCHSOV-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.56, ALogP 4.6, HBA 4, HBD 2, PSA 64.26, QED 0.48
Compound (SMILES): OCCC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: BRGBSNFNWHEGOM-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 379.54, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.74
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCOCCOCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GXCXVLHSKNGPRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 952.96, ALogP 6.3, HBA 17, HBD 6, PSA 271.73, QED 0.03
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1
InChIKey: CBHNKMDPARMMCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of EGFR L858R/T790M mutant (unknown origin) expressed in human NCI-H1975 cells assessed as reduction in EGFR induced cell viability after 96 hrs by CellTiter-Glo assay
Measurement: IC50 = 2664 nM (pChEMBL 5.570000171661377)
Descriptors: MW 514.55, ALogP 5.29, HBA 6, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: XYATVMLCTFMJEP-FRMBUGDJSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 3725.32
Compound (SMILES): CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)cc(OC)c2n(C)c1=O
InChIKey: AIVBFLKFTLQDJX-GASCZTMLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCOR peptide binding to BCL6 BTB domain (5 to 129 residues) C8Q/C67R/C84N triple mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells preincubated for 30 mins followed by BCOR ULight peptide addition and measured after 240 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.01, ALogP 3.34, HBA 9, HBD 2, PSA 110.61, QED 0.49
Compound (SMILES): Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(O)cc1O
InChIKey: YMNINRDDCPNAGD-RQZCQDPDSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 326.38, ALogP 3.21, HBA 6, HBD 3, PSA 86.43, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O)C(C)(C)S
InChIKey: PCPYGHVGNBYMEY-UKAZHYSDSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-22 probe by fluorescence polarization based competition assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1645
Compound (SMILES): COc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: VILQHBIGBISKQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.42, ALogP 2.02, HBA 9, HBD 2, PSA 119.15, QED 0.63
Compound (SMILES): CN(C)CCCN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5cccs5)c4)c23)C1
InChIKey: ANFPUSRHQVMEMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin) using biotinylated CTnI as substrate by HTRF analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 535.74, ALogP 5.12, HBA 9, HBD 2, PSA 76.63, QED 0.31
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1
InChIKey: YMPXNWVXTASQGZ-LQDUMDOSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubated for 15 mins prior to RANTES addition and measured for 120 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 886.1, ALogP 4.85, HBA 11, HBD 5, PSA 197.91, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)c2ccccc2OC)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: ORCZSBUMPOQEMA-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 879, ALogP 4.34, HBA 13, HBD 2, PSA 204.02, QED 0.14
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(OC)c(S(N)(=O)=O)c3)o2)c(OC)c1
InChIKey: GLBHKTWFYVXFBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.41, ALogP 2.08, HBA 8, HBD 1, PSA 126.77, QED 0.68
Compound (SMILES): Cc1c(Cc2ccc(Br)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: ZKTJWSMHTVBAOW-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 529.43, ALogP 3.39, HBA 6, HBD 2, PSA 106, QED 0.43
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc3occc3c2)n1
InChIKey: FJRVQMKBDRLVIV-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 416.41, ALogP 3.05, HBA 6, HBD 1, PSA 99.23, QED 0.7
Compound (SMILES): CS(=O)(=O)NCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: XJJUWPYFFRPMAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 357.39, ALogP 0.4, HBA 7, HBD 2, PSA 101.26, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: KFZHSFKSGFAJRH-QHCPKHFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.56, ALogP 2.09, HBA 7, HBD 1, PSA 102.73, QED 0.44
Compound (SMILES): CC(C)(C)c1n[nH]c2c1C(c1ccccc1Cl)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: KKRHNSXSCRQGNR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.91, ALogP 5.77, HBA 4, HBD 1, PSA 75.02, QED 0.45
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(N(C)C)c2)no1
InChIKey: IBRNFRTWGIPRGR-VIFPVBQESA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 409.37, ALogP 2.44, HBA 8, HBD 1, PSA 101.97, QED 0.69
Compound (SMILES): Oc1ccc(CC2CCCCc3cc(O)ccc32)cc1
InChIKey: SHRKDGZAIJBRDN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 268.36, ALogP 4.15, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): COc1cccc(C(=O)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: RNXSSSZYGHWVCF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.6, ALogP 4.1, HBA 5, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): C#CCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: BSRSJVAZBNNMFV-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 379.46, ALogP 1.36, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CNOPQDIAEPNKGY-ZCMAIKNQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I][3-iodo Tyr12,Leu15]gastrin-I from human CCK2R expressed in human A431 cells measured after 1 hr by gamma counter analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1403.54
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: NQGBGSTYVHBWKT-UXBLZVDNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 3.44, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(SCc3ccc(F)cc3)cc2)[C@H]1NC(C)=O
InChIKey: XGJBVPKBCIGDMA-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 514.66, ALogP 5.07, HBA 5, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): c1cnc2c(Nc3ccc4nccnc4c3)n[nH]c2c1
InChIKey: CQPWJGLAJFUSRX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.28, ALogP 2.64, HBA 5, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccc(-c3ccncc3)cc21
InChIKey: LCMPXVKCXZXQIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 334.4, ALogP 3.94, HBA 4, HBD 0, PSA 51.96, QED 0.57
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccoc2)NC(=O)N1
InChIKey: IKLUAOAKCFPGER-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1008 nM (pChEMBL 6)
Descriptors: MW 290.32, ALogP 2.39, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): NCCC(O)c1cccc(OCC(CCCF)CCCF)c1
InChIKey: ZKTXKSDQFFNSOB-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production using all-trans-retinol as substrate pre-incubated with enzyme for 5 mins followed by further incubation with all-trans-retinol for 1 hr by normal phase HPLC analysis
Measurement: EC50 = 196.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 315.4, ALogP 3.56, HBA 3, HBD 2, PSA 55.48, QED 0.62
Compound (SMILES): CN1CCc2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: BCMNXZCLONGCPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 453.51, ALogP 3.21, HBA 6, HBD 1, PSA 79.04, QED 0.62
Compound (SMILES): COc1c(C)c2c(c(O)c1CC(=O)Nc1ccc(Cl)cc1)C(=O)OC2
InChIKey: UEIJVWKUAHOKDQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 361.78, ALogP 3.21, HBA 5, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): Cc1cccc([C@@H]2CCCN2Cc2cc(N3CCN(C)CC3)nc(C)n2)n1
InChIKey: GONLYWUKBGDAJC-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
Measurement: IC50 = 2391 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.51, ALogP 2.58, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): COCCn1c(C(N)=O)cc2c1-c1ccncc1OC2(C)C
InChIKey: KVXMBXJEXMWXLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 301.35, ALogP 1.92, HBA 5, HBD 1, PSA 79.37, QED 0.94
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccc(Br)cc2)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: AFONZTUINGYUMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 570.51, ALogP 3.6, HBA 4, HBD 1, PSA 62.89, QED 0.47
Compound (SMILES): CNc1ccn2ncc(-c3ccnc(OC)c3)c2n1
InChIKey: LLOKFNZTYDSKBX-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 255.28, ALogP 1.84, HBA 6, HBD 1, PSA 64.34, QED 0.77
Compound (SMILES): COc1ncc(-c2nc3c(N4CCC(OC)CC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JTVZGXVDNNSQGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 548.6, ALogP 3.85, HBA 10, HBD 1, PSA 119.43, QED 0.37
Compound (SMILES): O=C(O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIKey: ZZVWSUCYWBUTCA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.34, ALogP 1.92, HBA 7, HBD 2, PSA 97.98, QED 0.7
Compound (SMILES): C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(Cl)cc32)CCN1C
InChIKey: ZIBRSIATVKXQHK-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.3, ALogP 5.82, HBA 3, HBD 1, PSA 27.63, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N(C)C)cn2)c1OC
InChIKey: ZUDUVNLDLSPJRG-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 490.52, ALogP 2.1, HBA 9, HBD 3, PSA 151.33, QED 0.43
Compound (SMILES): O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: GBMRIVDGHPQYSU-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 640.59, ALogP 4.62, HBA 7, HBD 2, PSA 141, QED 0.21
Compound (SMILES): OCc1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIKey: GLBOWOIGYYJPEB-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.48, ALogP 4.36, HBA 6, HBD 4, PSA 98.75, QED 0.35
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1C(O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: UHMLHIRSNCDVOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 433.47, ALogP 4.72, HBA 7, HBD 2, PSA 114.85, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.Cl
InChIKey: GKGHNRLCWJLFAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.6, ALogP 4.92, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: ZUAPQCUTLMJKPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.06, ALogP 3.89, HBA 6, HBD 2, PSA 101.73, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)C2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: HMZSUDMWDJASBZ-RRBMSBAWSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 499.6, ALogP -0.02, HBA 11, HBD 5, PSA 160.44, QED 0.27
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(c2ccc3c(c2)N(S(C)(=O)=O)CCC3)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIKey: JFEVMHYDPVBRGT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-stimulated human THP-1 cells assessed as reduction in IL-1beta release pre-treated for 24 hrs followed by stimulation with LPS for 3 hrs and ATP for 1 hr by ELISA analysis
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 590.7, ALogP 3.39, HBA 8, HBD 0, PSA 143.04, QED 0.36
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-KAGNOSLDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1381.61
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NC(C)=O)c(N5CCOCC5)c4c3)c2c1
InChIKey: KKRQNLMYEAPICW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP 2.93, HBA 6, HBD 3, PSA 112.24, QED 0.45
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: WGCLLZPTPAXBBU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 425.31, ALogP 5.15, HBA 4, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(F)cc4n3)C2)cc1
InChIKey: BOMYALWKPBXPTK-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 421.48, ALogP 3.83, HBA 5, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): COc1cccc2cc[n+](-c3ccc(C#N)cc3)cc12.[Br-]
InChIKey: YWUKAPGDESVNBD-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.3, ALogP 3, HBA 2, HBD 0, PSA 36.9, QED 0.66