lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1
InChIKey: ZDCREVIPQWVMFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.95, ALogP 7.53, HBA 5, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): O=C([S-])N1CCNCC1.[Na+]
InChIKey: CGZGNCHHCYLJOH-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 146.21, ALogP -0.06, HBA 2, HBD 2, PSA 32.34, QED 0.47
Compound (SMILES): O=C(c1ncc(Cl)cc1O)N1CCC2(CCC2)C1
InChIKey: ZIYYBDPJTSXAFA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 266.73, ALogP 2.46, HBA 3, HBD 1, PSA 53.43, QED 0.85
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN1CCCC1
InChIKey: YNISGSVZVOGISR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.72, ALogP 3.31, HBA 8, HBD 1, PSA 60, QED 0.6
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: INCQBJSJOJNAKQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 354.45, ALogP 2.66, HBA 6, HBD 0, PSA 58.56, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(-c3cc(OC)c(O)c(OC)c3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: PYRDFTNFJDJJSI-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.48, ALogP 5.15, HBA 6, HBD 2, PSA 85.83, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3cn[nH]c3)o2)cc1OC
InChIKey: DVGWGWHJPJFWAO-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 for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.36, ALogP 4.71, HBA 7, HBD 1, PSA 95.29, QED 0.47
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=N)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(Cl)c1
InChIKey: JVHKSTRURDVAAZ-BCSWVDANSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.39, ALogP 2.07, HBA 7, HBD 3, PSA 142.55, QED 0.59
Compound (SMILES): NCC(Oc1noc2ccc(-c3ccccc3Cl)cc12)c1ccccn1
InChIKey: YYWLDHVFBDQOSB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.82, ALogP 4.62, HBA 5, HBD 1, PSA 74.17, QED 0.56
Compound (SMILES): Cc1noc2c(F)cc(Nc3n[nH]c4nccnc34)cc12
InChIKey: UOQBGCYXMDQRRV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 284.25, ALogP 2.69, HBA 6, HBD 2, PSA 92.52, QED 0.59
Compound (SMILES): COc1cc(F)c(CCCNc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIKey: BTTUVWXWPWQYAH-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 harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.85, ALogP 4.12, HBA 6, HBD 1, PSA 61.2, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: DHTOGTRSFXLNAY-OZLKFZLXSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.44, ALogP 0.95, HBA 7, HBD 2, PSA 106.14, QED 0.72
Compound (SMILES): CC(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: JJAXHPGTQNKPTQ-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.45, ALogP 1.05, HBA 8, HBD 4, PSA 147.47, QED 0.27
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(Br)c1
InChIKey: ROMNJRYAANGKDE-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 373.2, ALogP 2.21, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JYOVSJUKOFGLLS-SOBKOAPGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human FLAG-tagged MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1999.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LIZFYTHENOGLCA-JWNUYQQJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction relative to KCl-induced contraction
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1402.62
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](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)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: LTMHVJFBLAVQGG-RZBSQHMCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2660.07
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
InChIKey: MXRWTVZOWMKPDE-CYBMUJFWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.93, ALogP 3.49, HBA 5, HBD 2, PSA 105.47, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SC3CCCCC3O)nc12
InChIKey: GYXFYIWKSXWYGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 474.63, ALogP 5.55, HBA 7, HBD 3, PSA 99.61, QED 0.3
Compound (SMILES): Fc1cccc2c1SC(=S)N1CCN=C21
InChIKey: VKRUXLIIQYTIAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.31, ALogP 2.28, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): NCCS(=O)(=O)N1CCC(NC(=O)c2cc(C3CC3)on2)CC1
InChIKey: AMCHZZBLDUVCGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.42, ALogP 0.03, HBA 6, HBD 2, PSA 118.53, QED 0.75
Compound (SMILES): CCCCC1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N[C@@H](CO)C(=O)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]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: GSPSRYZUXKNGQQ-NIHDAZIDSA-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 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 2893.49
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3cc(Cl)c4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: ATSKNKMCQXHIRK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 568.82
Compound (SMILES): Cc1c(N2CCN(Cc3cncc(F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: LTPMOSRVQHRWJR-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 614.62, ALogP 4.08, HBA 8, HBD 1, PSA 89.39, QED 0.3
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(N2CC(F)C2)ccc1OCc1ccccc1
InChIKey: WCNFDVUNFVSMEB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.41, ALogP 3.47, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): COc1ccc(CNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: IMBMYMGPIPOBBY-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 harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 394.35, ALogP 3.8, HBA 7, HBD 1, PSA 70.43, QED 0.66
Compound (SMILES): CCCS(=O)(=O)CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: NSUQCTXUTVGIQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as inhibition of PEG2 production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition measured after 30 mins by radioimmuno assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 4.36, HBA 5, HBD 0, PSA 73.21, QED 0.5
Compound (SMILES): C[C@H](O)CNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2[nH]ccc12
InChIKey: VLGLBSKIKUXFJN-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.88, ALogP 4.27, HBA 5, HBD 4, PSA 102.93, QED 0.36
Compound (SMILES): CC1CN(c2cnc3c(C(F)(F)F)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIKey: QYVQNJGJVOKIOW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Ca Flux assay: To measure binding of 125I-TARC or 125I-MDC to cells expressing CCR4 (e.g., CEM cells (e.g., ATCC HB-12624)), the 125I-TARC or 125I-MDC is diluted to a concentration of approximately 200 pM in a buffered saline solution (e.g., RPMI supplemented with 0.5% BSA), and added to an equal volume of a suspension of cells (e.g., CEM cells at 5×106 cells/mL). The resulting mixture is incubated for a period of time (e.g., 2 hrs), and the unbound 125I-TARC or 125I-MDC is separated from the cells by filtration, e.g., by passage through GF/B filter plate (Packard Biosciences) pre-treated with 0.3% polyethyleneimine (Sigma), using a Packard Filtermate 96 (Packard Biosciences). The amount of 125I-TARC or 125I-MDC retained with the cells on the filterplate is measured by adding a small amount of scintillation fluid (e.g., 50 μL of Microscint-20 Packard Biosciences)), and reading scintillation on appropriate detection equipment, e.g., a Packard TopCount 383 (Packard Biosciences).
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 541.45, ALogP 6.46, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3ccc(CC(=O)Nc4cc(-c5cccs5)ccc4N)cc3)c2cc1OC
InChIKey: FTRURBLYBZCTDP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using HDAC substrate by AFC probe based immunoprecipitation assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 511.61, ALogP 5.88, HBA 8, HBD 3, PSA 111.39, QED 0.22
Compound (SMILES): O[C@@]1(c2ccccc2)CCCCC[C@@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIKey: PUAWDVKKRWMNOX-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.49, ALogP 5.42, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: BNOZHPAEIWKSLL-WHYQKWHESA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 645.89, ALogP 3.8, HBA 8, HBD 4, PSA 160.35, QED 0.23
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: JRECAXBHMULNJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inverse agonist activity at mouse CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-mediated cAMP accumulation after 5 mins by fluorescence assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.57, ALogP 5.52, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1ccsc1
InChIKey: OQOPTLFZTNULIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 320.29, ALogP 2.48, HBA 4, HBD 2, PSA 67.43, QED 0.84
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](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=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: CYLXQQMYKJWXCS-LQULPTFESA-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 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2942.63
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XEHFWPJFUYLUSK-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.54, ALogP 6.04, HBA 6, HBD 1, PSA 83.73, QED 0.32
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=Cc1cccs1
InChIKey: ZABODDMEJCUFKR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C1NC(Cc2ccccc2)=NC2C1N=CN2CCc1ccccc1
InChIKey: RCJMDIUPBUMMMA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 332.41, ALogP 2.04, HBA 4, HBD 1, PSA 57.06, QED 0.91
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: BUFLQYITZDIRLY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.4, ALogP 3.88, HBA 4, HBD 2, PSA 92.7, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2Cl)cc1.Cl
InChIKey: ZTTPSFRCBCRULF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.04, ALogP 4.92, HBA 5, HBD 2, PSA 99.6, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](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](Cc1ccccc1)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](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(N)=O
InChIKey: UXMBGUWTWBLJNQ-FVSYENFBSA-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 2544.97
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ncc(Br)s1
InChIKey: GEZMQANETXSDBD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 341.23, ALogP 3.7, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@H](CC4CCCCC4)P(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: LFSZIZASVGWYFL-IBGZPJMESA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 465.94, ALogP 6.21, HBA 5, HBD 3, PSA 95.34, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1F)N1CCCC1
InChIKey: KJEBURYEDRDGQL-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 277.38, ALogP 3.94, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1
InChIKey: FHHIQYNTVYVOPG-WQLSENKSSA-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 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 300.23, ALogP 1.75, HBA 8, HBD 3, PSA 153.4, QED 0.25
Compound (SMILES): CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)c2c(N)ncnn12
InChIKey: KKVKEHQMNCTHOL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.59, ALogP 5.89, HBA 7, HBD 3, PSA 123.64, QED 0.22
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(C2(O)COC2)cc1
InChIKey: AZDJWPOAGUJFKD-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 485.54, ALogP 2.9, HBA 8, HBD 3, PSA 124.52, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccncn1
InChIKey: HKNHCMWYYWXIJQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.89, ALogP 3.34, HBA 5, HBD 1, PSA 78.43, QED 0.7
Compound (SMILES): CN1CCN(C(=O)COc2ccc(S(=O)(=O)/C=C/c3ncccc3F)cc2)CC1.Cl
InChIKey: BHYJKXNORBQCRW-XHIXCECLSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.48, ALogP 1.82, HBA 6, HBD 0, PSA 79.81, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: QYRWUEOAQAHUBN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 383.49, ALogP 3.85, HBA 5, HBD 1, PSA 67.59, QED 0.87
Compound (SMILES): O=C(CSC(=S)N1CCOCC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: XZAYYGBZJUORFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 416.53, ALogP 2.62, HBA 6, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): Clc1cccc(CC2(COc3cccnc3)CCCNC2)c1Cl
InChIKey: FKQDFHYODLXLCO-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.28, ALogP 4.38, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1
InChIKey: DTIQJBUDKQVBLT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using QF24 as substrate incubated for 3 hrs by spectrofluorometer assay
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 406.56, ALogP 3.96, HBA 5, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZSXZGQLSAQIVTI-XKYXEJCGSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of purified Escherichia coli BL21 (DE3) leuRS incubated for 10 mins in presence of 14C-labeled leucine by radiolabel transfer assay
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 436.44, ALogP -3.09, HBA 11, HBD 5, PSA 203.04, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)n1Cc1csc(N2CCCCC2)n1
InChIKey: IHZIPLLKNYVYIO-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 380.52, ALogP 4.54, HBA 5, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: FJCOZEADGPPHHN-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.44, ALogP 1.29, HBA 5, HBD 2, PSA 126.64, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc1
InChIKey: BWYCYUFGRZXXPX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 13890 nM (pChEMBL 4.860000133514404)
Descriptors: MW 442.52, ALogP 5.69, HBA 5, HBD 1, PSA 81.42, QED 0.31
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc(OC)c(C)c5)ccc4ncc32)cc1
InChIKey: KBKGSCFXRJFRPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using PIP2 as substrate after 1 hr
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.5, ALogP 4.32, HBA 7, HBD 0, PSA 71.17, QED 0.41
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](Cc1ccccc1)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](CC(=O)O)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: RHFZRZASBWLPSG-RRGQAHDOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2662.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC
InChIKey: ZINWBFHVGIYPGZ-HUIXHZIKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1823.09
Compound (SMILES): CCC(=O)c1ccc(OCCCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: JHAFHGMYZQEGOI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 367.49, ALogP 3.66, HBA 5, HBD 0, PSA 45.67, QED 0.5
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N
InChIKey: UBMGTTRDNUKZMT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in baculovirus infected sf9 cells incubated for 30 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 276.06
Compound (SMILES): N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: MCRWQZGNXKNJAT-VWLOTQADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.63, ALogP 3.47, HBA 6, HBD 2, PSA 89.07, QED 0.43
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCCC3)CC2)cc1
InChIKey: LCLQISVNAQIDFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 29.91 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.52, ALogP 2.74, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): COc1ccc2c(c1)[C@@]1(C[C@@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: JAHZZERYOWPURL-SKCUWOTOSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.57, ALogP 3.76, HBA 6, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): CCCCCC(=O)n1nc(Br)c(=O)[nH]c1=O
InChIKey: PVKYEUAZEQUWJO-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.12, ALogP 0.91, HBA 5, HBD 1, PSA 84.82, QED 0.84
Compound (SMILES): O=c1[nH]c(SCCN2CCCCC2)nc2c1sc1ccccc12
InChIKey: SBQPOQLYIGLQCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.49, ALogP 3.72, HBA 5, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)C[C@@H]4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: FWSGJUFPPIXYSZ-MUJYYYPQSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.59, ALogP 3.69, HBA 7, HBD 2, PSA 115.85, QED 0.61
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: MRFPTHUBOIMIHZ-ROPHLPQBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 513.69, ALogP 5.26, HBA 5, HBD 4, PSA 105.06, QED 0.19
Compound (SMILES): O=[N+]([O-])c1c(Cl)cccc1Oc1ccc(-c2nnco2)cc1
InChIKey: JKCMIBXKGSODAC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 317.69, ALogP 4.09, HBA 6, HBD 0, PSA 91.29, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CC(C)NCc3ccc(-c4ccc(O)cc4)o3)c2c1
InChIKey: CZYILNNHLGIGSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.46, ALogP 4.86, HBA 4, HBD 3, PSA 70.42, QED 0.43
Compound (SMILES): CC(=O)Nc1ncc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
InChIKey: BXDSOEQUZRFEHJ-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 incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 3.23, HBA 5, HBD 2, PSA 96.85, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1nc-2c(Cl)[nH]1
InChIKey: AYXFLKXWZHHQPA-VQPVDWPJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 620.44, ALogP 7.14, HBA 6, HBD 3, PSA 125.65, QED 0.21
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCN(C)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: GHQPWRAUSPMZSY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.57, ALogP 1.34, HBA 8, HBD 2, PSA 113.1, QED 0.62
Compound (SMILES): Cc1cc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)ccc1C#N
InChIKey: NLUWQVAMHXXCDH-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 308.39, ALogP 1.99, HBA 4, HBD 0, PSA 71.13, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ZEIJEIXTXYCHRN-LENJMRGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1759.06
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3cccc(O)c3)c2c1
InChIKey: WFGDLFDTVVITRH-YBFXNURJSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 307.35, ALogP 3.7, HBA 5, HBD 2, PSA 66.74, QED 0.57
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc(-c4nc5cc(NS(=O)(=O)c6ccc(Cl)s6)ccc5o4)cc3)ccc2o1
InChIKey: FPPMBOVYFKBWGQ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 614.08, ALogP 5.92, HBA 9, HBD 2, PSA 148.58, QED 0.21
Compound (SMILES): CN1C(=O)S/C(=C\c2cc3oc(=O)[nH]c3cc2Br)C1=O
InChIKey: YLSVMMVXYQVQCV-OQFOIZHKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 355.17, ALogP 2.55, HBA 5, HBD 1, PSA 83.38, QED 0.8
Compound (SMILES): O=S(=O)(O)c1ccc(/N=N/c2ccc(O)c3ncccc23)cc1
InChIKey: JIAGGSRRAAHALT-ISLYRVAYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 329.34, ALogP 3.6, HBA 6, HBD 2, PSA 112.21, QED 0.56
Compound (SMILES): COc1cncc(CNc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c1
InChIKey: ITMMHAMHNWGMLK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR1 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 415.42, ALogP 5.28, HBA 4, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(F)cc(OCC2CC2)c1
InChIKey: XUJOPHBASPXXPG-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.4, ALogP 2.24, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2C#N)cc1Cl
InChIKey: UPXPCCBYWYCTMT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 407.88, ALogP 3, HBA 6, HBD 1, PSA 109.15, QED 0.79
Compound (SMILES): Clc1cc(Cl)cc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1
InChIKey: WOPKUDWAWHMAHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.29, ALogP 6.07, HBA 2, HBD 2, PSA 40.96, QED 0.4
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cn(CC(O)Cn2c3ccccc3c(=O)c3ccccc32)c2ccccc12
InChIKey: DAMLVVVYOVXKIY-LQNQUEJISA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolic acid as substrate preincubated for 1 hr in presence of NADPH followed by substrate addition by enzyme immunoassay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 587.08, ALogP 6.63, HBA 6, HBD 1, PSA 79.83, QED 0.18
Compound (SMILES): COc1ccc2c(c(OC)cc3c(=O)cc(-c4ccc(F)cc4)oc32)c1OC
InChIKey: UELQOSZTECYCPD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 by EROD assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OMMVFKVMBHUXHY-RIINPDRTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.1072 nM (pChEMBL 9.970000267028809)
Descriptors: MW 1431.72
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: KFCCRAZFDCBPNZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 459.41, ALogP 3.97, HBA 7, HBD 2, PSA 140.78, QED 0.31