lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(-c3ccc4cc[nH]c4c3)c2)cc1
InChIKey: OCQOLFRRSJQDMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 363.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC(C)C)c(Cc3ccccc3)c1COC2
InChIKey: SJKDSRUSFMEJEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.49, ALogP 4.27, HBA 5, HBD 0, PSA 39.94, QED 0.64
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(Cl)cc2)cnc1C(=O)c1cccc(C(=O)O)c1
InChIKey: PXGNGOLUQUKZEO-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 436.9, ALogP 5.22, HBA 5, HBD 1, PSA 79.73, QED 0.49
Compound (SMILES): Cc1nc(SCC(=O)Nc2cccc3nsnc23)oc1C
InChIKey: KUXXLZILBGVVLH-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.4, ALogP 3.03, HBA 7, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): COc1cnc(NC2CC3(C2)CC(Oc2ncccc2C(N)=O)C3)c2cc(Cl)ccc12
InChIKey: MSVFXLPBGACOHZ-KSCPPATRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH substrate and ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.92, ALogP 4.19, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): O=C1/C(=N\Nc2cn[nH]c(=O)c2Cl)c2cc(Br)ccc2N1c1ccc(Cl)cc1
InChIKey: OHRNXPRFYUUPKQ-JLPGSUDCSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 15470 nM (pChEMBL 4.809999942779541)
Descriptors: MW 479.12, ALogP 4.33, HBA 5, HBD 2, PSA 90.45, QED 0.55
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCNC1=O
InChIKey: JHIUKCILODBATP-VBVBGXFUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 75.35 nM (pChEMBL 7.119999885559082)
Descriptors: MW 2518.9
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SSZGFNHMIPCPLY-KSRVCAILSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2599.03
Compound (SMILES): COc1ccc2cc(C(=O)N[C@@H]3CNC(=O)C3)cnc2c1
InChIKey: FFFSYPNETWQDNH-NSHDSACASA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.3, ALogP 0.86, HBA 4, HBD 2, PSA 80.32, QED 0.88
Compound (SMILES): Cn1cc2c(nc(NCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: KKTJUQKLRKBMDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 412.45, ALogP 2.6, HBA 10, HBD 2, PSA 124.4, QED 0.46
Compound (SMILES): OCC(CC(F)(F)F)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: PHZXWARJCSQYKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.32, ALogP 2.81, HBA 6, HBD 2, PSA 83.82, QED 0.74
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN(C)C)cc(F)c2F)c1
InChIKey: IOUZWWFXRZKIKT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 333.43, ALogP 3.53, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)n1cnc2ccccc21
InChIKey: NSXGNTIAELNICM-VZUCSPMQSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 350.29, ALogP 2.6, HBA 8, HBD 2, PSA 142.28, QED 0.24
Compound (SMILES): CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: LOAZWNRCWBWKAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin) expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 532.73, ALogP 6.08, HBA 4, HBD 1, PSA 72.96, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: MYZWCXLTINAPJU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 308.33, ALogP 1.76, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)c(Cl)c4)n[nH]c3n2)c1Cl
InChIKey: SVXQYYBKMBVHGZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 575.88, ALogP 5.61, HBA 7, HBD 2, PSA 95.61, QED 0.31
Compound (SMILES): Cl.N=C(N)c1ccc(C2CCCB(O)O2)cc1
InChIKey: HJNPEHGLGFTKNR-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.06
Compound (SMILES): FC(F)(F)c1nc(N2CCCC2)c2ccccc2n1
InChIKey: GWBSBAQLXNAFAC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK293 cells cotransfected with SEAP reporter gene assessed as activity of SEAP incubated for 24 hrs by quanti-blue staining based SEAP reporter gene assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 267.25, ALogP 3.25, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NC2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
InChIKey: UMJCBFYGROAHDJ-HNAYVOBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 240.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.5, ALogP 5.19, HBA 5, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CC(C)c1ccc(C(=O)CCC(=O)O)cc1
InChIKey: CRTBQADLERFRSD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to N-terminal Avitag-fused His6-tagged USP5 ZnF-UBD (unknown origin) (171 to 290 residues) labelled with 5-fluorotryptophan expressed in BL21 (DE3) Codon Plus RIL Escherichia coli incubated for 35 to 60 secs by SPR analysis
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 220.27, ALogP 2.86, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): N#Cc1ncc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cc1F
InChIKey: RLCYFERPFIVTHT-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.36, ALogP 2.29, HBA 6, HBD 3, PSA 117.93, QED 0.64
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1C(=O)Nc1ccncc1
InChIKey: SBSOCZHWKRGFRX-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 290.33, ALogP 2.98, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIKey: MMQZODPLDCMCIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHOK1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55940 addition and measured after 90 to 180 mins by PathHunter assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.46, ALogP 6.77, HBA 3, HBD 1, PSA 42.09, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: FDFIYCHWANQGQG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 327.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 393.45, ALogP 2.66, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccc([N+](=O)[O-])cc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: ZYHLTPXWAGMUEO-CNRPVLOSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 1 min for 7 mins by fluorimetric method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 548.53, ALogP 4.4, HBA 12, HBD 4, PSA 184.48, QED 0.15
Compound (SMILES): C#CCNC1CCc2c(OCCc3cc(NC(=O)c4ccc(Cl)cc4)ccc3Cl)cccc21
InChIKey: DSLHYIZHNGAZEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.41, ALogP 6.08, HBA 3, HBD 2, PSA 50.36, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCC(=O)NCc1cccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIKey: BTEVTYKXDGYIKZ-OUKQBFOZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in absence of PRPP by TR-FRET assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 665.83, ALogP 4.11, HBA 8, HBD 3, PSA 148.19, QED 0.16
Compound (SMILES): NCc1ccc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)cc1F
InChIKey: MEHFRWOKXZRGDA-YZNIXAGQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 552.65, ALogP 4.16, HBA 6, HBD 2, PSA 106.14, QED 0.32
Compound (SMILES): c1ccc(CCNc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: NGJADZVEKVBRHM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 4.95, HBA 3, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): O=C(N[C@H]1CC[C@@H](c2ccccc2)CC1)c1[nH]c(=O)[nH]c(=O)c1NC1CCCC1
InChIKey: HUYVVZXJXFMOJJ-WOVMCDHWSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 396.49, ALogP 2.87, HBA 4, HBD 4, PSA 106.85, QED 0.62
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc(Cl)cc1
InChIKey: BOPRPCFRHRVLGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.79, ALogP 4.2, HBA 4, HBD 0, PSA 56.51, QED 0.52
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C)c5)CC4)cc3)[nH]c2c1=O
InChIKey: HVLQFRHVSXVXSF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.397 nM (pChEMBL 9.399999618530273)
Descriptors: MW 522.63, ALogP 2.3, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1)c1ccccc1F
InChIKey: NDFFPAGCAQPORU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 630.05, ALogP 5.22, HBA 9, HBD 1, PSA 115.13, QED 0.25
Compound (SMILES): CCO/C=N/c1nnc(-c2ccccc2)o1
InChIKey: DVTXAICRFHCTMA-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.23, ALogP 2.43, HBA 5, HBD 0, PSA 60.51, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1cocn1
InChIKey: WIDXLDCXRFHUIO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition 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 binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 221.26, ALogP 1.98, HBA 4, HBD 0, PSA 58.7, QED 0.73
Compound (SMILES): Cc1ccc2ncc(C(=O)Nc3cc(C#N)ccc3N3CCC(Oc4ccc(F)cc4F)CC3)c(=O)n2c1
InChIKey: BVFCAEVHDWPPDT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.52, ALogP 4.45, HBA 7, HBD 1, PSA 99.73, QED 0.42
Compound (SMILES): COc1ccc2c(ncc3nc(C4CCC(F)(F)CC4)n([C@H](C)COC(F)F)c32)c1-c1c(C)noc1C
InChIKey: MUCQFYNCCYHSHT-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled histone peptide binding to His-tagged BRD4 (unknown origin) expressed in Escherichia coli after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.53, ALogP 6.96, HBA 7, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): O=C(O)CC(Nc1cnc(OCCc2ccc3c(n2)NCCC3)nc1)c1cccc(Cl)c1
InChIKey: NFSLNVNJHHPJBE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): CCOc1ccc(CN2CCc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: CMFWRNBSTQWTOM-JCOPYZAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 487.64, ALogP 4.15, HBA 5, HBD 3, PSA 87.82, QED 0.42
Compound (SMILES): COc1ncc(-c2cc(OC(C)C)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: TXSXEPQFXLQJNW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.53, ALogP 4.88, HBA 7, HBD 1, PSA 103.3, QED 0.39
Compound (SMILES): CC1(NC(=O)Nc2ccc(OC(F)F)nc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: HCGRGZGOYPDRKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 639.49, ALogP 6.97, HBA 8, HBD 2, PSA 110.09, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: PUTHVSJBZSEMFK-HYHYDALHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1859.22
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)cc1
InChIKey: VXMYHLYUMWABFF-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 388.51, ALogP 3.43, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCN(C(=S)NCCCn1cncc1C)c1ccc(OC)c(OC)c1
InChIKey: NWNYHANFEKHZKU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 362.5, ALogP 3, HBA 5, HBD 1, PSA 51.55, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1OC)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: LHMJAFKMVLWMFN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1531.3 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.47, ALogP 4.85, HBA 3, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GIUGTXYFMQNLRN-KNFJHMHFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 2870.41
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(C#N)nc(N)nc21
InChIKey: KVHYCOKWTQLHLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 2.25, HBA 9, HBD 2, PSA 145.46, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(N)=O)[C@@H](C)O
InChIKey: DEGAKPNWAFIABP-RUICFRIJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1642.84
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1cc(Br)nc2ccccc12
InChIKey: OVJMRYRIGSDGGP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G C321A mutant (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 412.27, ALogP 4.16, HBA 6, HBD 1, PSA 80.66, QED 0.51
Compound (SMILES): CC(C)(CO)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21
InChIKey: IIWIRJIDPJDBPK-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.43, ALogP 3.58, HBA 8, HBD 2, PSA 111.97, QED 0.47
Compound (SMILES): O=C(CCc1ccc(OCc2ccncc2)cc1)NCCc1ccc(F)cc1
InChIKey: HBKCAIHJZQFGPE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.45, ALogP 4.09, HBA 3, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): N#Cc1ccc(-n2ncc3c(C(=O)NCc4cccc(C(F)(F)F)c4)cccc32)cc1
InChIKey: BKOGWMRYJJLEKD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 420.39, ALogP 4.85, HBA 4, HBD 1, PSA 70.71, QED 0.51
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2ncccn2)C2CCCC2)n1
InChIKey: HQEORVVZXKWXPV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.43, ALogP 1.32, HBA 9, HBD 0, PSA 103.95, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C.N.N.N
InChIKey: GDGGPBXALQRMMT-AZGAHNTISA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 810.81, ALogP 3.39, HBA 12, HBD 6, PSA 277.41, QED 0.03
Compound (SMILES): COc1ccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: XLCKQZNNCLYLFE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 456.34, ALogP 4.11, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): FC(F)(F)c1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1
InChIKey: BCQRIJCEYJIMMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.45, ALogP 5.22, HBA 6, HBD 0, PSA 54.8, QED 0.42
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1cc(C(F)(F)F)cn1
InChIKey: QEKDZMRLGAOCPX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.42, ALogP 2.9, HBA 9, HBD 2, PSA 122.11, QED 0.46
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)nc2ccccc21
InChIKey: DBBDKQSRSFBVMW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.49, ALogP 5.21, HBA 5, HBD 2, PSA 77.41, QED 0.44
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(O)c1O
InChIKey: WBKJGQUFDPFPEM-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 364.43, ALogP 4.89, HBA 5, HBD 3, PSA 78.37, QED 0.45
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3ncccc3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: VFWWVOANXSBWHS-XQNSMLJCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.53, ALogP 6.8, HBA 4, HBD 1, PSA 68.65, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: SWTVTUVZIZCTLT-DNJSMDQWSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 627.77, ALogP 1.66, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)Cc3ccccc3)cc2s1
InChIKey: GNWWCXHKDPXSSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 304.4, ALogP 2.85, HBA 5, HBD 1, PSA 73.05, QED 0.81
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(F)c(Cl)c4)cn3)CC2)n1
InChIKey: MQYFZTTVRWOWNS-BLLLJJGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.87, ALogP 4.24, HBA 7, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): C#Cc1cccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c1
InChIKey: ILBOKEFXMPHJKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 329.36, ALogP 3.85, HBA 5, HBD 1, PSA 67.17, QED 0.74
Compound (SMILES): Fc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: QKFLIPOBCWMKNS-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 288.32, ALogP 4.81, HBA 2, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): C1CN(C2C3CC4CC(C3)CC2C4)CCO1
InChIKey: YVVBYCGUFRPWSH-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to full length recombinant truncated non-catalytic N-terminal transmembrane helix containing C-terminal 4xHis tagged human CYP2A13dH expressed in Escherichia coli by HTS assay
Measurement: Kd = 28750 nM (pChEMBL 4.539999961853027)
Descriptors: MW 221.34, ALogP 2.14, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCCCC/C(=N\NC(N)=S)c1ccccc1
InChIKey: FHSJGYQVDZLLOV-DTQAZKPQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells using L-DOPA as substrate preincubated for 72 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 263.41, ALogP 3.19, HBA 2, HBD 2, PSA 50.41, QED 0.34
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F
InChIKey: XFPIUQQACYNBNB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 456.52, ALogP 4.76, HBA 7, HBD 2, PSA 106.46, QED 0.23
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)n1cc(C2=CCNCC2)c2cc(Cl)ccc21
InChIKey: BUZCVUOSQNPFAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 423.93, ALogP 4.46, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: FZRDEDUDKDMYQY-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 H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 510.06, ALogP 3.75, HBA 5, HBD 2, PSA 72.88, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](Cc3ccccc3)C(=O)O)c3ccccc23)cc1
InChIKey: UPWCPDWGTNEAOO-VWLOTQADSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 534.59, ALogP 4.24, HBA 6, HBD 3, PSA 133.24, QED 0.26
Compound (SMILES): CCC(CC)O[C@@H]1C=C(S(=O)(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XBUAUZQWOWBTHV-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 320.41, ALogP 0.57, HBA 5, HBD 3, PSA 118.72, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UBBGHAHVGLYRIQ-RWMOONHHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1618.84
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3cccc(Cl)c3)c2=O)c1
InChIKey: ZCRABDQHSAXRII-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2ccc(C(=O)O)o2)cc1
InChIKey: FLHKDQOEFFJRPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.47, ALogP 2.29, HBA 10, HBD 5, PSA 208.46, QED 0.27
Compound (SMILES): C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@H](C)c1ccc(C(=O)O)cc1
InChIKey: ZTWUZRMXAVDXJV-RDFMZFSFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.44, ALogP 4.57, HBA 5, HBD 2, PSA 97.11, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)c1
InChIKey: DXADUPVXCLNKKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 932.9 nM (pChEMBL 6.03000020980835)
Descriptors: MW 388.44, ALogP 2.29, HBA 8, HBD 2, PSA 116.54, QED 0.51
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(OC)C1=C2C(=O)C(=O)C(C(C)C)=C1
InChIKey: KFJHKHSLKPWOCY-MWVIVRMESA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 374.48, ALogP 3.42, HBA 5, HBD 0, PSA 69.67, QED 0.43
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: WOJBDEGAJYBLDW-LLJZRILJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 4251 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1946.34
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4cccc(O)c4)n3)cc2)CC(C)(C)N1[O]
InChIKey: IDGLADROFDGGQO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 520.57, ALogP 4.67, HBA 9, HBD 4, PSA 165.45, QED 0.26
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CCl
InChIKey: JNUAITAEEJPXAZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.23, ALogP 4.71, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc([C@H]4CC[S@@](=N)(=O)CC4)cc23)c1
InChIKey: UEEDJMGXVHPZNQ-LUCMSJLKSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.57, ALogP 5.34, HBA 5, HBD 2, PSA 78.73, QED 0.61
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey: DQHNAVOVODVIMG-FOGIBKMMSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 392.52, ALogP 2.35, HBA 6, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)c4)c23)CC1
InChIKey: GZTLWAMOEQCAJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 554.66, ALogP 4.2, HBA 9, HBD 3, PSA 120.53, QED 0.28
Compound (SMILES): COc1ccc(-c2cnc(-c3cc(O)c(O)c(Br)c3)o2)cc1
InChIKey: ZVNCJALUWFZMFL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 362.18, ALogP 4.19, HBA 5, HBD 2, PSA 75.72, QED 0.68
Compound (SMILES): N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: RSRKBQPIHRYUNK-UGVGDZPHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type EZ-Link Sulfo-NHS-LC-Biotin labeled human STING (139 to 379 residues) by FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 692.54, ALogP 1.22, HBA 19, HBD 5, PSA 248.99, QED 0.15
Compound (SMILES): C#CCN(Cc1ccc(Br)cc1)C(C)C
InChIKey: UVTXPPRRLNITKJ-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 266.18, ALogP 3.29, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCNc1nc(-c2ccncc2C)nc2cnccc12
InChIKey: PNRYDMZVUPPZJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.35, ALogP 3.22, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIKey: UPSLFJVDTFDESY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 580.82, ALogP 7.46, HBA 5, HBD 1, PSA 48.05, QED 0.23
Compound (SMILES): Cc1ccccc1N1C[C@@H](C)N(C(=O)CSCc2c(C)noc2C)[C@@H](C)C1
InChIKey: VIZZHINYVZCELS-IYBDPMFKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 387.55, ALogP 3.96, HBA 5, HBD 0, PSA 49.58, QED 0.78
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O
InChIKey: HLOCLVMUASBDDP-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate measured after 30 mins by malachite green dye based inorganic phosphatase coupled absorbance assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 414.45, ALogP 3.98, HBA 7, HBD 5, PSA 131.36, QED 0.24
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CCSC2(C)C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: ASXBJFZEZRPNHQ-YQDKGJFJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1633.85
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: QOXBBGYDVWHBEW-SPDMATIWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1949.17