lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CCc1ccccc1
InChIKey: JYGFIYTYMXCNLH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 17910 nM (pChEMBL 4.75)
Descriptors: MW 273.72, ALogP 3.49, HBA 3, HBD 0, PSA 35.14, QED 0.73
Compound (SMILES): CC(C)Oc1cccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1
InChIKey: DUHSLAAOOZQZPQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.46, ALogP 4.39, HBA 5, HBD 4, PSA 116.34, QED 0.27
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCC(c5ccccc5)CC4)cc3)cc2[nH]1)C(C)C
InChIKey: WRQXJHSPVKHRCR-KQTWMWABSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 991.25, ALogP 9.99, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): COc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(/C=C/c4cc(O)cc(O)c4)cc2)=C3c2ccc(O)cc2)c1
InChIKey: DLFNBUWJLCDOOZ-AATRIKPKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 62.43 nM (pChEMBL 7.210000038146973)
Descriptors: MW 584.65, ALogP 5.84, HBA 8, HBD 3, PSA 122.52, QED 0.17
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: ZWIBDPZQGFGUOO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 435.41, ALogP 4.85, HBA 7, HBD 1, PSA 103.59, QED 0.4
Compound (SMILES): Cc1cnc(NC2CCOCC2)nc1
InChIKey: LVAFBZQLLCRRBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 193.25, ALogP 1.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DSBXPCZHPGLLES-FTWQFJAYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(=O)N(S(=O)(=O)c3ccc(OC)cc3)CC2=O)cc1
InChIKey: LMKHBMPBGCHZPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 91.48 nM (pChEMBL 7.039999961853027)
Descriptors: MW 454.48, ALogP 0.45, HBA 8, HBD 0, PSA 127.36, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: MWKZZLNZAYWJCY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.35, ALogP 4.89, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1
InChIKey: SBAITEDLNTYIOE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 341.78, ALogP 1.64, HBA 5, HBD 2, PSA 111.38, QED 0.86
Compound (SMILES): Cc1cc(Oc2ccc(CC3SC(=O)N(CC(=O)O)C3=O)cc2)cc(C)c1Cl
InChIKey: HNJWCMXJDKLPSG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 419.89, ALogP 4.44, HBA 5, HBD 1, PSA 83.91, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: HKQGQAOEAPANAK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 189.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.46, ALogP 3.26, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): Cc1cc2ncn(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIKey: FSIGRDHBYLAWNW-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.75, ALogP 4.49, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(C(=O)NCc4ccccn4)cc3)c3c(N)ncnc32)C1=C
InChIKey: SQWNNJYTEZXGNA-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 465.52, ALogP 2.7, HBA 7, HBD 3, PSA 127.82, QED 0.38
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(CCOCCN)CC1
InChIKey: GXFDXRGZJZZPPJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 519.72, ALogP 1.55, HBA 9, HBD 3, PSA 102.07, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1
InChIKey: AGYLNZJSYZFVFY-ZFCZOSEKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 392.5, ALogP 3.1, HBA 4, HBD 2, PSA 74.33, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(SNCC3C4(C)CCC(C4)C3(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: ZHNRLVZXMRMRQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 246.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 457.69, ALogP 7.49, HBA 4, HBD 1, PSA 37.81, QED 0.39
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1[C@@H]1CCCN(Cc2ccc(Br)cc2)C1
InChIKey: HFIPGGQAVWDZFN-CQSZACIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.18, ALogP 5.24, HBA 3, HBD 1, PSA 41.03, QED 0.59
Compound (SMILES): O=C(Cc1ccc(C2(F)COC2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: MXPHMHSONUTZJB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.39, ALogP 3.59, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): CC(=O)Nc1cn2c(-c3ccc(O)cc3)cnc2cn1
InChIKey: NLOCXNJSWCSWJT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 268.28, ALogP 2.06, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: PDGRTYPSRMWVBI-MVYUADCHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): COc1ccc(-n2cc(NC(=O)Cc3ccc(OC)c(OC)c3)cn2)cc1
InChIKey: OTUXTVHTQVQWTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 367.41, ALogP 3.08, HBA 6, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): Cc1csc(C(=O)N2CCN(C3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3)CC2)n1
InChIKey: BMCCDNYNAZCIGM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.58, ALogP 3.81, HBA 6, HBD 0, PSA 65.98, QED 0.58
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H](CC5CC5)C(=O)N5CCOCC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: NXPHIPGNLUSNCO-LHEWISCISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 906.49, ALogP 6.98, HBA 10, HBD 2, PSA 145.43, QED 0.18
Compound (SMILES): CCC12CCN(CC3CC3)C(C(=O)c3ccc(NC=O)cc31)C2C
InChIKey: OIISUVOSYUTARN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 326.44, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3ccccc3)ccc2N1C(C)=O
InChIKey: DUAQTUNCRUDQBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.5, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CC(C)(CO)Oc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1
InChIKey: BXMJIORHIRNWCP-VQTJNVASSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 528.5, ALogP 3.39, HBA 6, HBD 2, PSA 111.32, QED 0.48
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: GBFDJURNSMVTTJ-SAFVGKOISA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A8L1
Assay: Inhibition of Escherichia coli BL21(DE3) Seryl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia coli tRNA and 14C-labeled serine followed by ATP addition by liquid scintillation counting method
Measurement: Ki = 522.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.42, ALogP -3.67, HBA 13, HBD 6, PSA 225.14, QED 0.25
Compound (SMILES): c1ccc2c(NCCCCCSSCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: CSHQXRFENGZQAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 598.93, ALogP 9.79, HBA 6, HBD 2, PSA 49.84, QED 0.1
Compound (SMILES): Fc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c(F)c1
InChIKey: QBZFUEMGALEYTD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 498.44, ALogP 3.7, HBA 8, HBD 2, PSA 96.78, QED 0.36
Compound (SMILES): COC(=O)N1Cc2cn(C)c3c(=O)[nH]cc(c23)-c2cc(CS(C)(=O)=O)ccc21
InChIKey: IBONIJZOLAWQOF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.44, ALogP 2.16, HBA 6, HBD 1, PSA 101.47, QED 0.71
Compound (SMILES): Cl.O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(N2CCCC2)cc1
InChIKey: GJCUJEAOZAUGPB-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 344.8, ALogP 3.89, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@@H](CO)C(=O)O)CC1
InChIKey: REFXTMLPVWSINW-YDHSSHFGSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.56, ALogP 3.99, HBA 8, HBD 4, PSA 135.52, QED 0.29
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: OUTWZGVRBJVENE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 45820 nM (pChEMBL 4.340000152587891)
Descriptors: MW 554.51, ALogP 5.37, HBA 10, HBD 5, PSA 166.89, QED 0.19
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1
InChIKey: HJTAFYHHKFUWOH-KBXCAEBGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.91, ALogP 4.47, HBA 7, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2oc3nccc(NCc4cccc(Br)c4)c3c2c1
InChIKey: ABKLKGFJNJSOHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 398.22, ALogP 5.26, HBA 5, HBD 1, PSA 81.2, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCCN3S(C)(=O)=O
InChIKey: GHZYYIRHLISAKD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.5, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1
InChIKey: DPAAYBADQOGZSY-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GRE Agonist Assay: A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma cell line, ChaGo K1 (ATCC: HTB 168) with a MMTV-GRE-LacZ reporter construct. The generated cell line allows for identification of compounds showing agonist activity at the human glucocorticoid receptor (GR) via induction of LacZ gene expression. Ligand-activated GR binds to the Glucocorticoid Response Element (GRE) in the promoter of the LacZ gene and transcription is initiated. The resulting beta-galactosidase activity is measured through a colour reaction (change in absorbance).Cryo-preserved ChagoK1 18:7:2 s4/GRE cells were suspended in RPMI medium with 10% FBS, 1% NEAA and 1% sodium pyruvate, and seeded as 50000 cells/200 ul/well in 96-well plates and cultured at 37° C. with 5% CO2 and 95% humidity for 24 hours. 1 μl compound was added at different concentrations to the cells and incubated for another 24 hours. Cells were washed once in PBS and lysed with 50 μl of 0.1% Triton-X for 10 min at room temperature. 40 μl of reaction mixture (2.5 mM MgCl2, 0.1 M β-mercapto ethanol, 1.7 mg/ml ONPG and 42.5 mM sodium phosphate, pH 7.5), was added to each well and kept at 37° C. for 60 min. The reaction was then terminated by addition of 100 μl stop solution (300 mM glycine, 15 mM EDTA, pH 11.3, adjusted with NaOH). The plates were measured at 420 nm for absorbance in a SpectraMax reader (Molecular Device).The relative efficacy (% effect) of a compound is calculated based on the full agonist effect of dexamethasone: % Effect=((Sample abs−min abs)/(max abs−min abs))×100To calculate EC50, max, min and slope factor for each compound, a concentration response curve is fitted by plotting % Effect versus compound concentration using the 4 parameter logistic equation: y=A+(B−A)/(1+((10C)/x)D)Where A=min Y, B=max Y, C=log EC50 and D=Slope factor.
Measurement: EC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 532.95, ALogP 5.2, HBA 6, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): Cc1ccc2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2c1
InChIKey: WVWBFXPAKIHXBC-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 358.85, ALogP 3.6, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1nn(-c2ccc(N3CCCCC3)c(C#N)c2)cc1C(=O)O
InChIKey: HRJIBGZKAMYLHE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 310.36, ALogP 2.74, HBA 5, HBD 1, PSA 82.15, QED 0.94
Compound (SMILES): O=C([C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
InChIKey: QXYUSHFILCLGOS-FQEVSTJZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.33, ALogP 4.94, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: TZWKNAVYTUOLLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.35, ALogP 4.57, HBA 4, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): O=C1C(c2ccc3ccccc3c2)Oc2cc3c(cc2N1Cc1ccccc1)OCO3
InChIKey: LBHUKHGUECXWAP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 409.44, ALogP 5.24, HBA 4, HBD 0, PSA 48, QED 0.46
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)NC(=O)CN3S(C)(=O)=O
InChIKey: QVYDSTSPZGBXPN-LLVKDONJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 1795 nM (pChEMBL 5.75)
Descriptors: MW 445.47, ALogP 2.56, HBA 5, HBD 2, PSA 108.72, QED 0.64
Compound (SMILES): NCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)ccn1
InChIKey: GXAKJTDJSYRFIB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by automated patchXpress electrophysiology method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 636.05, ALogP 7.13, HBA 8, HBD 2, PSA 120.09, QED 0.17
Compound (SMILES): CC(C)c1csc(C(=O)NCC(Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)n1
InChIKey: RMPXORPOMZZYAM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.55, ALogP 4, HBA 5, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): COc1cnc(C(N)=O)cn1
InChIKey: HRHNVVBCKXBGOT-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 153.14, ALogP -0.42, HBA 4, HBD 1, PSA 78.1, QED 0.63
Compound (SMILES): CC(C)C[C@H](N[C@H]1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: KUUPATHXUAIQFZ-VRUMLPLGSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 513.64, ALogP 6.05, HBA 7, HBD 3, PSA 115.29, QED 0.25
Compound (SMILES): CCC(C)OC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: QVACXBTZYSHPDK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): COc1cc(NC(=O)NC(=O)c2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1
InChIKey: QBEOCWNFXNCPNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.87, ALogP 3.42, HBA 7, HBD 2, PSA 111.03, QED 0.63
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)cc23)CC1
InChIKey: JEYJLOYXIIJIPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 556.69, ALogP 4.33, HBA 10, HBD 2, PSA 88.58, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: VRBIGEFOPTXOQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.43, ALogP 4.51, HBA 5, HBD 3, PSA 110.52, QED 0.35
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ncccn2)CC3)c1
InChIKey: ADLPFMQUJGWTHL-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 600.7, ALogP 4.8, HBA 10, HBD 1, PSA 119.01, QED 0.27
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(OC(F)F)c(OCC4CC4)c3)sc2c1
InChIKey: UQUJXCOKAIXKJG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 420.44, ALogP 4.95, HBA 6, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2cnc(C)c(N4CCOC4=O)n2)C(=O)C3(C)C)cn1
InChIKey: JGRWRDXQIOUQFM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 430.47, ALogP 3.46, HBA 7, HBD 0, PSA 101.41, QED 0.63
Compound (SMILES): Nc1nc(/C=C/CNC(=O)C2CCNCC2)c[nH]1
InChIKey: DOCUWYMQCRRLHC-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.32, ALogP 0.12, HBA 4, HBD 4, PSA 95.83, QED 0.61
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4OC(C)C)n3)cc2)c1C
InChIKey: JELDXXKXSFSHOQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 497.55, ALogP 5.22, HBA 8, HBD 2, PSA 119.24, QED 0.34
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CNC(C)C2
InChIKey: XWLIHYAUFDQCQF-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 409.49, ALogP 4.59, HBA 5, HBD 2, PSA 67.24, QED 0.46
Compound (SMILES): c1ccc(CN2CCC(Nc3nccc(N4CCCCCC4)n3)C2)cc1
InChIKey: ITQKQTAFSZRQTM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of SDF-1 binding to CXCR4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.5, ALogP 3.54, HBA 5, HBD 1, PSA 44.29, QED 0.89
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCc3ccc(OC(C)C)cc3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: NIEXDOZSVORKOV-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 712.73, ALogP 6.98, HBA 13, HBD 1, PSA 179.4, QED 0.09
Compound (SMILES): CCCCC(=N)NCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: NNVVSGWWTGEBHR-KXUHLMISSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin)
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 743.05, ALogP 5.96, HBA 6, HBD 6, PSA 146.65, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2Cc2ccccn2)cc2c1OCC2)C(=O)O
InChIKey: XXMVJNSSNKHLGX-VWLOTQADSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 648.77, ALogP 3.58, HBA 8, HBD 6, PSA 196.59, QED 0.07
Compound (SMILES): CONC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O
InChIKey: YKALMWGCCMHDQF-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.47, ALogP 3.63, HBA 5, HBD 1, PSA 88.85, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: RBJJYZNTQRAUAB-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.63, ALogP 4.2, HBA 9, HBD 3, PSA 106.15, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIKey: KNAHDUUYZKYKDO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.38, ALogP 4.12, HBA 5, HBD 1, PSA 80.66, QED 0.57
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)Nc1ccccc1
InChIKey: ZDRDAUICOICFID-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 25930 nM (pChEMBL 4.590000152587891)
Descriptors: MW 289.34, ALogP 3.48, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(Nc1n[nH]c2ncc(-c3cncnc3)cc12)C1CCCCC1
InChIKey: RJPUDBUEIKLQCU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin T1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by fluorescence assay relative to control
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.37, ALogP 2.93, HBA 5, HBD 2, PSA 96.45, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CCO)n1
InChIKey: KIWWMQZDDHWGPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 513, ALogP 3.75, HBA 9, HBD 3, PSA 112.08, QED 0.39
Compound (SMILES): c1cc(-c2ccc3ncn(C4CCNCC4)c3c2)c2cc[nH]c2n1
InChIKey: FYCUTEXWFYDABP-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 317.4, ALogP 3.5, HBA 4, HBD 2, PSA 58.53, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: QMZPEPRAOFNSQH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.82, ALogP 3.47, HBA 6, HBD 1, PSA 63.58, QED 0.85
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)c2ncn(C)c2c1
InChIKey: QHIABQMELJIYMV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.61, ALogP 4.08, HBA 8, HBD 1, PSA 80.35, QED 0.37
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(F)cc3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: VHVRYJXOGNHJCQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.89, ALogP 6.2, HBA 4, HBD 3, PSA 79.04, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CCCC3)cc2)CC1
InChIKey: VLPQTHOTYCYTEA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.6, ALogP 4.09, HBA 5, HBD 0, PSA 94.37, QED 0.53
Compound (SMILES): O=C(O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1
InChIKey: ZNTFCJJVGGCABY-MHZLTWQESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 598.55, ALogP 6.16, HBA 6, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccco2)ccc1CC(O)c1ccc(-c2ccncc2)cc1
InChIKey: MKIBQRUUYFLQDB-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.41, ALogP 5.19, HBA 5, HBD 1, PSA 89.4, QED 0.36
Compound (SMILES): CC(C)(O)[C@@H](CCc1ccc(C(F)(F)F)cc1)n1cnc2c(N)ncnc21
InChIKey: QPGFYDPQLHJUNX-CYBMUJFWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.39, ALogP 3.37, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): CCn1ccc2cc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21
InChIKey: JDQPAVPYOSXMFZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.57, ALogP 3.25, HBA 6, HBD 1, PSA 93.69, QED 0.51
Compound (SMILES): CC(=O)O[C@@]12C=C[C@@H](OC1=O)[C@H]1[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]12C
InChIKey: UUHRMTJTFIRKDD-YPIPWNFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence-based assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.43, ALogP 3.1, HBA 7, HBD 0, PSA 92.04, QED 0.43
Compound (SMILES): NC(=O)c1ccc(OCc2ccccc2F)cc1
InChIKey: ARHAVVDXPGTLBI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 245.25, ALogP 2.5, HBA 2, HBD 1, PSA 52.32, QED 0.9
Compound (SMILES): CC1CCC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIKey: FAXGIXNMCAWHNM-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/c1ccc(OCc2ccccc2)cc1
InChIKey: YSGYZVVZRBCVGI-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 337.81, ALogP 5.38, HBA 3, HBD 1, PSA 41.82, QED 0.64
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccn1
InChIKey: WJTVOECAMUQNOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.183 nM (pChEMBL 9.739999771118164)
Descriptors: MW 379.29, ALogP 2.94, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)cn2c1cc1cc(Cl)ccc12
InChIKey: XQWJECIZRPTKDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged EGFR (unknown origin) cytoplasmic domain expressed in baculovirus infected Sf9 insect cells after 10 mins followed by addition of ATP-MgCl2 and measured after 1 hr by time-resolved fluorometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 308.77, ALogP 4.03, HBA 2, HBD 1, PSA 37.27, QED 0.6
Compound (SMILES): CN(C)C(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: MOJLDADXMLCYRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 431.91, ALogP 3.69, HBA 5, HBD 2, PSA 104.29, QED 0.6
Compound (SMILES): S=C(Nc1ccc(Br)cc1)Nc1ccc2[nH]ccc2c1
InChIKey: ZHDOPXRESNLNMS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human purified MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.25, ALogP 4.74, HBA 1, HBD 3, PSA 39.85, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(O)cc1
InChIKey: RNZIMBFHRXYRLL-XDHOZWIPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length ERR-alpha (unknown origin)
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 290.32, ALogP 3.31, HBA 3, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): COc1cc(CN2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: FSBZREKGUGQJJX-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 580.58, ALogP 5.01, HBA 7, HBD 1, PSA 67.51, QED 0.33
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccc(Br)nn3)cc2c1
InChIKey: STRPPRZYSXFQRI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 317.14, ALogP 3.32, HBA 4, HBD 0, PSA 55.99, QED 0.65
Compound (SMILES): Cl.FCCOc1ccccc1CCC1CCN(CCc2ccccc2)CC1
InChIKey: LNYIZUKIJVITIU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in HEK293 cells after 60 mins by scintillation spectrometry
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.5, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC(=O)OC1C=C(c2ccccc2F)c2cc(Cl)ccc2NC1=S
InChIKey: ACSODSPFBAXSCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.83, ALogP 4.6, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(S(C)(=O)=O)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PVFOFJYHUDKJAA-FLABFKKQSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 646.79, ALogP 0.38, HBA 9, HBD 5, PSA 208.51, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)c1ccc(C(=O)N[C@H]2CC(=O)OC2O)cn1
InChIKey: FTLSJWPSANAVHI-IIUCQXFBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 2.73, HBA 6, HBD 3, PSA 117.62, QED 0.5
Compound (SMILES): C=C1C[C@@]2(O)[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIKey: CYHGEJACRPDZDP-RSQIKLETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.53, ALogP 2.15, HBA 9, HBD 2, PSA 144.27, QED 0.32
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1c2ccc(OCc2c(Cl)cccc2Cl)c1F
InChIKey: UGFXLTABIXNHRO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.33, ALogP 4.91, HBA 4, HBD 1, PSA 59, QED 0.67