lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2c(F)cccc2S(=O)(=O)N1
InChIKey: ORDOVOAXLGQUIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 546.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 216.19, ALogP 0.65, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)c(F)c1O
InChIKey: XXIRPPRBMDBZIJ-POHAHGRESA-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 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 382.21, ALogP 4.03, HBA 5, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: VQSKIWSCQASJNQ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.47, ALogP 4.52, HBA 6, HBD 1, PSA 77.21, QED 0.47
Compound (SMILES): COc1ccc([Te]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CEIMVJWUNWLWTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 404.95
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3c(F)cc(Cl)cc3F)c2=O)c1
InChIKey: FHLSFOCJKFCWDI-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 433.84, ALogP 3.72, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](CC(=O)O)CC5)nc4)nc3)nc2n1
InChIKey: HHGMJIGYHYABBL-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 459.51, ALogP 4.5, HBA 7, HBD 2, PSA 123.11, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: JDRJWBXFPDXASZ-AIWMLDGGSA-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 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 2430.8
Compound (SMILES): FCCCOc1cccc(-c2cn(C3CN4CCC3CC4)nn2)c1
InChIKey: GGPOGZSZLWNUEK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 3894 nM (pChEMBL 5.409999847412109)
Descriptors: MW 330.41, ALogP 2.95, HBA 5, HBD 0, PSA 43.18, QED 0.76
Compound (SMILES): CC(=O)CCc1ccc(OC2CCC(=O)NC2=O)cc1
InChIKey: YPERYFCYXHFYOH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of (-)-thalidomide-alexa fluor/pomalidomide-fluorescein conjugated probe from DDBI fused CRBN (unknown origin) measured after 60 mins by fluorescence polarization assay
Measurement: Kd <= 10000 nM (pChEMBL 5)
Descriptors: MW 275.3, ALogP 1.39, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)o1
InChIKey: RZPPWTZTEBXBDQ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.4, ALogP 3, HBA 6, HBD 2, PSA 75.87, QED 0.77
Compound (SMILES): CCN1CCN(c2ncnc3c2ncn3CCCN2CCCCC2)CC1
InChIKey: LDWGYNFWLYEGNU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as inhibition of CL264-induced NFkappaB activation by measuring reduction in SEAP level after overnight incubation using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.51, ALogP 1.84, HBA 7, HBD 0, PSA 53.32, QED 0.79
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N)c1Cc1cc(F)ccc1F
InChIKey: DSMMVCNMITVEJR-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.31, ALogP 2.57, HBA 5, HBD 2, PSA 90.71, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)[C@@H]2F
InChIKey: VHWGCWVDVWACAH-CVEARBPZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of N-(3-Chlorophenyl-4,6-t2)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine binding to his-tagged HIF-2alpha PAS-B domain (unknown origin) measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.34, ALogP 3.59, HBA 5, HBD 1, PSA 87.39, QED 0.79
Compound (SMILES): CCn1c(=O)c2c3c(sc2n(CCOC)c1=O)CCCC3
InChIKey: VQQPSKMMNVPFLV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 308.4, ALogP 1.77, HBA 6, HBD 0, PSA 53.23, QED 0.86
Compound (SMILES): O=C(NCCc1ccccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: YEXGJRWIKJUUHS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 5083 nM (pChEMBL 5.289999961853027)
Descriptors: MW 406.52, ALogP 2.72, HBA 6, HBD 3, PSA 95.59, QED 0.37
Compound (SMILES): CN1c2ccccc2Sc2cc(/C=C3/SC(=S)N(CC(=O)OCC(O)CO)C3=O)ccc21
InChIKey: ZZKBRGVSKFHPCM-DJKKODMXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta 1 to 42 (unknown origin) in PBS buffer at pH 7.4 assessed as binding constant by fluorescence based assay
Measurement: Kd = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 488.61, ALogP 3.02, HBA 9, HBD 2, PSA 90.31, QED 0.36
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Cl)c[nH]1
InChIKey: PZZAQNIXGLXSPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of human recombinant N-terminal His-tagged / TEV cleavage site fused ERK5 (2 to 409 residues) expressed in baculovirus infected Sf9 cells using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.75, ALogP 3.69, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=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)NC(=O)[C@H](CCSC)NC(=O)CNC(=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)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](Cc2ccc(O)cc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC1=O
InChIKey: RHAXNRRXDYFCNQ-SSGZYWGGSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2911.53
Compound (SMILES): Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1
InChIKey: WZTDITRHJMWPKP-RUDMXATFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.92, ALogP 4.73, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](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](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(N)=O
InChIKey: SLSMFVSTRPCUBP-NKEDWKABSA-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 2594.05
Compound (SMILES): C[N+](C)(CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-])CC(=O)O
InChIKey: RWBVZZCFXRVCAC-PSXMRANNSA-O
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labelled Puma-BH3 peptide from human BCl2 expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 872.49, ALogP 7.48, HBA 10, HBD 3, PSA 162.19, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCCCN)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)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: QZSHWALFMLHIKR-OYMRETEKSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1861.23
Compound (SMILES): O=C(Cn1c(=O)c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: MMUBYACEDGPCSK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 479.36, ALogP 3.05, HBA 6, HBD 1, PSA 98.13, QED 0.58
Compound (SMILES): Cc1n[nH]c(C)c1-c1nc(NC(C)(C)C(F)(F)F)c2ccncc2n1
InChIKey: CELWQJHESXUCFF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 350.35, ALogP 3.78, HBA 5, HBD 2, PSA 79.38, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QNUXFMXHHDMGCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 4.7, HBA 6, HBD 2, PSA 106.08, QED 0.38
Compound (SMILES): Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccn3cnnc3c2)n1
InChIKey: CZKRMLYDZFVQPU-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of N-terminal His6-thioredoxin tagged Mycobacterium tuberculosis H37Rv DprE1 expressed in Escherichia coli BL21(DE3) using FPR as substrate by resazurin dye-based fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.41, ALogP 2.39, HBA 8, HBD 2, PSA 114.17, QED 0.56
Compound (SMILES): COc1ccc2oc(CCc3ccccc3)cc(=O)c2c1
InChIKey: JOYYVGVYUHRBAE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by TR-FRET assay
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 280.32, ALogP 3.59, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): COc1ccc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)cc1
InChIKey: JQNSUDIGIIGIOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of mouse MAO-B preincubated for 15 mins followed by addition of kynuramine as substrate measured after 30 mins by fluorometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.39, ALogP 4.39, HBA 5, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)cc1
InChIKey: ZRQJVMRJBGWMRM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 465.31, ALogP 4.74, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): CNC(=O)c1ccccc1Nc1ccnc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)n1
InChIKey: KQBOVKMESRRNOP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 316.3 nM (pChEMBL 6.5)
Descriptors: MW 578.77, ALogP 3.66, HBA 9, HBD 3, PSA 105.73, QED 0.33
Compound (SMILES): c1ccc(N2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIKey: AOITTZVEHDKLSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.47, ALogP 4.82, HBA 4, HBD 0, PSA 32.51, QED 0.52
Compound (SMILES): Fc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1
InChIKey: FNRLRGWDVHJQDT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.37, ALogP 4.45, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CC1(C)COC(=O)[C@@H]1OC(=O)c1ccccc1
InChIKey: QTABXJDWNLOINP-JTQLQIEISA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 23020 nM (pChEMBL 4.639999866485596)
Descriptors: MW 234.25, ALogP 1.79, HBA 4, HBD 0, PSA 52.6, QED 0.73
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cn1)C1CCCC1
InChIKey: HSSQEQWWJXTAQP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 477.99, ALogP 6.04, HBA 4, HBD 2, PSA 92.18, QED 0.41
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)c1cc(C(C)C)c(O)c(O)c12
InChIKey: PMVQDYBTFTZMHF-YCRPNKLZSA-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 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 360.45, ALogP 4.04, HBA 5, HBD 2, PSA 83.83, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nc1
InChIKey: XVNSZIDLFBVXQN-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.47, ALogP 4.84, HBA 5, HBD 1, PSA 78.25, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2)cc(OC)c1OCCc1ccccc1
InChIKey: UMCHEVYXJPJUPK-BUHFOSPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 432.52, ALogP 5.12, HBA 5, HBD 0, PSA 53.99, QED 0.31
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccccc3C)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: KFMLCIWUTYZMQU-HHHXNRCGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 587.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 593.78, ALogP 5.45, HBA 8, HBD 1, PSA 86.6, QED 0.32
Compound (SMILES): COc1cc(N/N=C(\C(C)=O)C(=O)O)cc(OC)c1OC
InChIKey: ZXEPBOVZSQZKEI-RVDMUPIBSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.28, ALogP 1.15, HBA 7, HBD 2, PSA 106.45, QED 0.44
Compound (SMILES): Cc1cc(C(C)(O)C#Cc2cc(-n3ccc4cnc(N)nc43)ccn2)no1
InChIKey: PNJUGPGAADMLRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.38, ALogP 1.95, HBA 8, HBD 2, PSA 115.88, QED 0.52
Compound (SMILES): C[C@@H]1C(=O)N[C@](O)(Cc2ccccc2)c2nc3c(c(=O)n21)C=CC=CO3
InChIKey: LTIOSJQYEGEEHY-BLVKFPJESA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of recombinant GAL4-fused human LXRalpha LBD (163 to 447 residues) expressed in human L02 cells measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 351.36, ALogP 1.24, HBA 6, HBD 2, PSA 93.45, QED 0.85
Compound (SMILES): O=C(CCCN1CCC(O)(c2c(Cl)cccc2Cl)CC1)c1ccc(F)cc1
InChIKey: HJHGQNPJVJPIQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): CN(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: SNJRVUBJSCKVLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 539.57, ALogP 3.82, HBA 8, HBD 2, PSA 106.17, QED 0.37
Compound (SMILES): N#C[C@@H]1C[C@@H](F)CN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: MUIOBCUSYGSIMN-SJORKVTESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP pre-incubated for 30 mins before addition of ZGP-pNA substrate by absorbance assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.39, ALogP 2.92, HBA 3, HBD 0, PSA 64.41, QED 0.84
Compound (SMILES): CCOc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1
InChIKey: GGCSQMNZKHRBJW-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DprE1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 391.35, ALogP 4.36, HBA 5, HBD 2, PSA 84.34, QED 0.65
Compound (SMILES): CC1(NC(=O)Nc2ccc(F)cc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: SESZOGCFUSUHFB-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 608.48, ALogP 7.25, HBA 6, HBD 2, PSA 87.97, QED 0.22
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccc(F)cc2)cc1F)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FFJOYJJDXFYCPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 432.88, ALogP 5.25, HBA 2, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)Cn2cc(-c3ccccc3)cn2)n(C2CCCCC2)n1
InChIKey: ZYTHREZOMDPKPZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 363.47, ALogP 4.2, HBA 5, HBD 1, PSA 64.74, QED 0.74
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: CIMGIKRGAYTHPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.43, ALogP 1.74, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: SYGDEVMRZDCYDG-HNNXBMFYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 447.54, ALogP 3.2, HBA 7, HBD 3, PSA 119.83, QED 0.53
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: VEVUBFZLKUNGER-ORTFMNFGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 398.41, ALogP 2.54, HBA 7, HBD 3, PSA 113.29, QED 0.63
Compound (SMILES): N#CN1CCOC(C(=O)Nc2ccc(-c3ccccc3)nc2)C1
InChIKey: PPXJLVCDJSIBIO-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 1.87, HBA 5, HBD 1, PSA 78.25, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: BIKHJIVBDXUNMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.91, ALogP 5.03, HBA 7, HBD 1, PSA 81.18, QED 0.23
Compound (SMILES): c1ccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccccc23)cc1
InChIKey: NMCVHQVRTFZQLP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins by scintillation counting method
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.51, ALogP 4.82, HBA 6, HBD 2, PSA 62.31, QED 0.47
Compound (SMILES): O=C1CCc2ccccc2N1CCCCN1CCN(c2ccccn2)CC1
InChIKey: FPVLBAXLMUJERT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.49, ALogP 2.96, HBA 4, HBD 0, PSA 39.68, QED 0.74
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: CKMFOKUQUOYIOR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 363.37, ALogP 3.29, HBA 6, HBD 1, PSA 90.12, QED 0.6
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccccc2)CC1
InChIKey: OSVWGYVMFPVSNO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.53, ALogP 3.3, HBA 5, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(OCC2CCCCC2)c1
InChIKey: RWQACGNZLBTSNO-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.48, ALogP 3.41, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)c(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: YAMITKPWFJGWEN-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 = 0.894 nM (pChEMBL 9.050000190734863)
Descriptors: MW 556.62, ALogP 2.14, HBA 8, HBD 2, PSA 133.39, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: GSQUWLKYLZMYSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 335.77, ALogP 2.7, HBA 5, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc(F)cc1
InChIKey: LNYHCLWUXKANRZ-IBDVZULISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 6169 nM (pChEMBL 5.210000038146973)
Descriptors: MW 495.68, ALogP 7.58, HBA 4, HBD 0, PSA 47.89, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3c(cc(O)c(OC)c3OC)CN1CC2
InChIKey: NBSPNGNYACXYLH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.43, ALogP 3.08, HBA 6, HBD 1, PSA 60.39, QED 0.89
Compound (SMILES): COc1ccc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)cc1
InChIKey: RPGKZHKRCUTZJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured at 6 mins by Ellman's method
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 5.34, HBA 4, HBD 2, PSA 56.51, QED 0.59
Compound (SMILES): COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C3(C)C
InChIKey: QNNHIHSQZLVNFB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 15 mins followed by NAD+ addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 610.27, ALogP 7.84, HBA 7, HBD 5, PSA 127.45, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VOAWXEAFJWXBIH-VTCHJHGHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1818.74
Compound (SMILES): N#Cc1ncc(Nc2ncc(-c3ccncc3)cn2)cc1OC1CCCNC1
InChIKey: PRSTYCIARCQWLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 58.94 nM (pChEMBL 7.230000019073486)
Descriptors: MW 373.42, ALogP 2.68, HBA 8, HBD 2, PSA 108.64, QED 0.7
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccnc(C(F)(F)F)c1
InChIKey: BBKJYZVOZRXGTO-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 482.47, ALogP 4.1, HBA 7, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): Oc1cccc(-c2nnc3ccc(-c4cn[nH]c4)cn23)c1
InChIKey: HCBSVPQWAFWACE-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 277.29, ALogP 2.49, HBA 5, HBD 2, PSA 79.1, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1F)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: UQFKSUCKQFVMKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.315 nM (pChEMBL 9.5)
Descriptors: MW 312.35, ALogP 2.02, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)c1ccccc1
InChIKey: NVAQHNXPNVUNHA-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 276.34, ALogP 3.58, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): O=C(NCc1ccc(CO)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: JJJHDPNKTPETSA-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 314.77, ALogP 3.24, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CC(C)(CCO)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: AOCAWQPFJXXOHX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 355.87, ALogP 4.12, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: WNVWUVSWXIUWQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 3518.6 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)CS)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](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: NKRBENKPTFBCPZ-BEFMYJFASA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1838.22
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C5CC5)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: BJMSIHKKVXBQDK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 540.64, ALogP 5.48, HBA 6, HBD 1, PSA 72.48, QED 0.32
Compound (SMILES): CCCCc1nc(C2CC2)c(CC(=O)OC(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: ORYVTWWTDNIOGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 542.64, ALogP 5.02, HBA 8, HBD 1, PSA 120.08, QED 0.26
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)C(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HUZOLBHJHNCZND-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 528.12, ALogP 6.11, HBA 5, HBD 3, PSA 84.22, QED 0.25
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: QMJILXLIXCRYEW-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 453.92, ALogP 3.32, HBA 8, HBD 2, PSA 137.36, QED 0.62
Compound (SMILES): COc1cc(/C=C2\Sc3ncccc3C2=O)c(C)cc1O
InChIKey: KPBGTRYJBMGQJC-ZSOIEALJSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.35, ALogP 3.43, HBA 5, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(I)cc3)nc12
InChIKey: LLAPYAXAJYWRTA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.24, ALogP 2.64, HBA 6, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): CCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: JFGYOUFIVHGSCX-VWLOTQADSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.56, ALogP 4.18, HBA 4, HBD 3, PSA 84.58, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)c1
InChIKey: UOBBCJJVOWPLDT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.44, ALogP 3.26, HBA 4, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): C[n+]1ccccc1/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.[I-]
InChIKey: ZWHCHZFFFCJQHX-MIHJCZTPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 520.65, ALogP 4.79, HBA 3, HBD 2, PSA 71.31, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIKey: DSZSFXBQJSWJTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate by Ellman's spectrophotometric method
Measurement: Ki = 60.79 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.33, ALogP -0.07, HBA 8, HBD 2, PSA 175.23, QED 0.46
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cnc3sccn3c2=O)c1
InChIKey: UHXVOSYDVISZRW-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 507.52, ALogP 4.21, HBA 8, HBD 1, PSA 99.73, QED 0.43
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1ccc(F)cc1)CC2
InChIKey: QARYGONRFYUTRS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 400.46, ALogP 4.46, HBA 6, HBD 2, PSA 81.65, QED 0.53
Compound (SMILES): CCS(=O)(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
InChIKey: QNTZNFWYDQUJIA-GUTACTQSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 623.8, ALogP 2.18, HBA 9, HBD 5, PSA 196.67, QED 0.09
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1C
InChIKey: ATEBCRPURQEWLL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB 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 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12
InChIKey: PDYADBYCLHMFEE-ZHACJKMWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 388.54, ALogP 5.38, HBA 5, HBD 1, PSA 41.05, QED 0.34
Compound (SMILES): Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: BGAVCFRCTFIKML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of kinase tracer 199 binding to mouse inactive p38alpha (2 to 349 residues) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.89, ALogP 5.78, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3ccc(F)cc3)cc12)c1cccnc1
InChIKey: CJQKQUFFJSUNOK-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to wild type DNA-tagged human AAK1 (G25 to L333 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.34, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)[nH]n1
InChIKey: REXPOXWKEKDBDY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.84, ALogP 6.52, HBA 2, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccnc(Cl)c2)s1
InChIKey: RAXCGZNNXUZAOY-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.79, ALogP 3.3, HBA 5, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): Cc1cccc2ncc(C(=O)Nc3cc(C#N)ccc3N3CCC(Oc4ccc(F)cc4F)CC3)c(=O)n12
InChIKey: LGCGSEHWSIBQRM-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.52, ALogP 4.45, HBA 7, HBD 1, PSA 99.73, QED 0.42