lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1Sc1c[nH]c2c(=O)[nH]cnc12
InChIKey: DKFMNUSHHXXKDE-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.32, ALogP 2.71, HBA 3, HBD 2, PSA 61.54, QED 0.74
Compound (SMILES): COc1cc(-c2c(N)ncc3ccccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: WXSXJBMLAFHRII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.39, ALogP 4.05, HBA 4, HBD 1, PSA 68.45, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)OCCl)c(O)ccc12
InChIKey: SVFSUSSAWVCYML-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 283.67, ALogP 2.55, HBA 5, HBD 2, PSA 88.77, QED 0.5
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ncccc3C(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: GIKOCLNVTGNEHB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 509.27, ALogP 5.12, HBA 6, HBD 2, PSA 97.11, QED 0.4
Compound (SMILES): Cn1c([C@@H]2CC23CCN(c2nc(OCc4ccc(Cl)cc4F)ncc2F)CC3)nc2ncccc21
InChIKey: VYPVFVJETAHTJT-KRWDZBQOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in CHO cells in presence of BETP by cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.95, ALogP 5.04, HBA 7, HBD 0, PSA 68.96, QED 0.39
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(F)c2)[C@H]1NC(C)=O
InChIKey: RGLDENUTELIXMK-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.57, ALogP 4.34, HBA 4, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): COc1ccccc1Nc1cc(Nc2cccnn2)ncc1C(N)=O
InChIKey: YAHPRSMXTYPCCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.36, ALogP 2.47, HBA 7, HBD 3, PSA 115.05, QED 0.63
Compound (SMILES): CCN1CC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](OC)C1
InChIKey: NSYPERAWNNGGMJ-LOACHALJSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus-infected Sf9 cells using biotinylated histone H3 peptide substrate incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 321.81, ALogP 2.27, HBA 3, HBD 2, PSA 57.36, QED 0.91
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccc(OC(F)(F)F)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: AGJZJLPQLZFUCT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.28, ALogP 5.61, HBA 6, HBD 2, PSA 93.45, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIKey: SWSBFIBCNUFBKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.59, ALogP 5.97, HBA 7, HBD 1, PSA 58.87, QED 0.32
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(CN3CCN(Cc4ccc5c(c4)C=CN(C)C(=O)[C@@H]5C)CC3)ccc21
InChIKey: OGOHNIGBBSGMEG-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.64, ALogP 4.1, HBA 4, HBD 0, PSA 47.1, QED 0.66
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NCCS(C)(=O)=O)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: UHXOAJSLKLIFLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 560.08, ALogP 3.67, HBA 11, HBD 4, PSA 151.74, QED 0.23
Compound (SMILES): C[C@@H]1CCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)[C@H](C)C1
InChIKey: PCTBZMHJFHFNAH-HUUCEWRRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 397.54, ALogP 4.53, HBA 4, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): CC(=O)O[C@H]1/C=C\C(CO)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@](O)(CO)CC[C@H](OC(C)=O)[C@]12C
InChIKey: RFZWFXSYGODHJR-KJFVRJSISA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human Keap1 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 540.56, ALogP -0.3, HBA 12, HBD 4, PSA 186.12, QED 0.26
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2C)cc1
InChIKey: FITOFIABNVNLAN-XDHOZWIPSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 433.49, ALogP 4.41, HBA 7, HBD 0, PSA 81.09, QED 0.44
Compound (SMILES): O=S(=O)(Oc1ccc(C(F)(F)F)cc1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: RCIWVNAEWXEBBT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 554.55, ALogP 5.46, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): CC(=O)NCCn1c(=O)ccc2c(NC(=O)NCc3ccc(C(F)(F)F)nc3N3CCC(C)CC3)cccc21
InChIKey: UUMOJAGEPCJZMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 7.38 nM (pChEMBL 8.130000114440918)
Descriptors: MW 544.58, ALogP 4.11, HBA 6, HBD 3, PSA 108.36, QED 0.42
Compound (SMILES): COc1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1C
InChIKey: WQKWRKGCEATEEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 20320 nM (pChEMBL 4.690000057220459)
Descriptors: MW 307.35, ALogP 3.72, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): CN(C)C/C=C/S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)C=CC2
InChIKey: QLKBBIKDXXYRKA-VZUCSPMQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 1 hrs in presence of ATP
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 361.47, ALogP 2.27, HBA 4, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): CCOCCc1c(-c2ccc(N(CC)CC)nc2)c(=O)[nH]c2ccccc12
InChIKey: RIOYVWCRXRRZAS-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.48, ALogP 4.02, HBA 4, HBD 1, PSA 58.22, QED 0.61
Compound (SMILES): CNc1cc(Nc2ccccc2OC)nc2c(C(=O)N[C@@H]3CCN(C)C3=O)cnn12
InChIKey: YKGAFKZFWIEKPK-CQSZACIVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 409.45, ALogP 1.48, HBA 8, HBD 3, PSA 112.89, QED 0.57
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc3[nH]nc(-c4ccoc4)c3c2)cc1
InChIKey: PGXIWSRADSNICD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 328.33, ALogP 3.95, HBA 4, HBD 2, PSA 94.71, QED 0.6
Compound (SMILES): COc1cc2c(-c3ccc(CNS(N)(=O)=O)cc3)n[nH]c(=O)c2cc1OC
InChIKey: XHSQBSOEDOZOHJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 390.42, ALogP 0.9, HBA 6, HBD 3, PSA 136.4, QED 0.57
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3cncnc3)nn2)ccc1Cl
InChIKey: MYWDOUYCQTVCTE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccccc3)n2)cc1
InChIKey: YZUJRYRVSDEOMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 255.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 453.29, ALogP 6.08, HBA 6, HBD 2, PSA 97.23, QED 0.37
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]2NCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIKey: PXLZPYQDTASRQC-JCVDRHSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.99, ALogP 5.63, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): CC(=O)N1CC2(CC2)c2c1cccc2C(F)(F)F
InChIKey: ZAWOXKRYAQSDND-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 255.24, ALogP 3.1, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): Ic1ccn[nH]1
InChIKey: RUKDVLFJSMVBLV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 193.97, ALogP 1.01, HBA 1, HBD 1, PSA 28.68, QED 0.61
Compound (SMILES): CC(C)(C)CNc1ncc(C(N)=O)c(Nc2ccc(N)c(N)c2)n1
InChIKey: JTISUAXTISGKAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 208.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 329.41, ALogP 1.94, HBA 7, HBD 5, PSA 144.97, QED 0.53
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cn(Cc2ccc3ccccc3c2)c2ccc(Cl)cc12
InChIKey: YNPDEEPROJUWCY-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of human DNA polymerase eta (1 to 437 residues) using 5'-TTT TTT TTG C-TAMRA-3' reporter/5'-(FAM-TTT)-GGGGGAAGGATTC-3' primer/5'-TCACGGAATCCTTCCCCC-3' template as DNA substrate preincubated for 5 to 10 mins followed by DNA substrate addition measured immediately in presence of dTTP/MgCl2 by fluorescence based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.93, ALogP 4.41, HBA 4, HBD 2, PSA 63.13, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1)c1ccncc1
InChIKey: OTOPDSCTWKVBPH-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 2.6, HBA 4, HBD 3, PSA 99.35, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCC(=O)NO)nc(-c2ccccn2)n1
InChIKey: PEXZTPMOHOQYCZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 2.48, HBA 7, HBD 3, PSA 103.27, QED 0.41
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCN(C)C)c(=O)c2cc1F
InChIKey: HVNHKJITQGSCMK-NTCAYCPXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Displacement of thiazole orange from His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as decrease in fluorescence intensity by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.7, ALogP 5.53, HBA 6, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): O=C([O-])CCCc1nnc(Br)n1Cc1ccc(Br)c2ccccc12.[Na+]
InChIKey: FYOCYJGYTYJVSU-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) stably expressed in HEK293 cells assessed as reduction of uric acid uptake measured after 48 hrs
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 453.13, ALogP 4.41, HBA 4, HBD 1, PSA 68.01, QED 0.6
Compound (SMILES): CC1CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2
InChIKey: PYHLPFARYCTNSX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 349.77, ALogP 2.85, HBA 5, HBD 1, PSA 92.55, QED 0.5
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CC4(C3)OCCO4)nc2)n1
InChIKey: IVYIQTUJNZQQEA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 553.6, ALogP 2.04, HBA 11, HBD 2, PSA 167.41, QED 0.4
Compound (SMILES): CN(C)CCCOc1ccn2c(-c3cc(NCc4ccc(-c5cnn(C)c5)cc4)ncn3)cnc2c1
InChIKey: GQPWCSXSDYPGMT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 482.59, ALogP 4.13, HBA 9, HBD 1, PSA 85.4, QED 0.3
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2ccc(F)cc2)CC1
InChIKey: VLEYGUSLYMIDAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 592.46, ALogP 5.77, HBA 7, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: QYCDBUNREIVDJG-IXTBYRQNSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1974.38
Compound (SMILES): Cn1ncc2c(NC3CC(F)(F)C3)nc(NCC(N)c3ccncc3)nc21
InChIKey: YSZIZKRLVFNUOB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.4, ALogP 2.08, HBA 8, HBD 3, PSA 106.57, QED 0.61
Compound (SMILES): CC(C)(C)CC(C)(C)Nc1c(-c2ccc(-c3ccccc3)cc2)nc2sccn12
InChIKey: TXRADEVLIHOTLH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 403.6, ALogP 7.36, HBA 4, HBD 1, PSA 29.33, QED 0.38
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)c(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: SSKQTFCHZGYFAG-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 467.39, ALogP 4.65, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccncc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SRBJIBJBCCTWHY-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.49, ALogP -0.21, HBA 11, HBD 4, PSA 166.23, QED 0.3
Compound (SMILES): O=C1CC(c2nc(Cc3ccccc3F)no2)CCCN1c1ccc(F)cc1
InChIKey: DGZQFTKXQLWGHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 4.24, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): FC1(F)CC(/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)C1
InChIKey: IFWLTGFUBKIJBO-HEHNFIMWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using fluorogenic MCA-AVLQSGFR-Lys (Dnp)-Lys-NH2 substrate preincubated for 10 mins followed by substrate addition measured for 3.5 mins by FRET assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 343.4, ALogP 4.3, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIKey: DFKJPKVKXCBFFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 545.56, ALogP 5.48, HBA 9, HBD 1, PSA 158.07, QED 0.24
Compound (SMILES): CSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: VWUOWUZLQDJSCV-HXUWFJFHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of NAMPT (unknown origin)
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.62, ALogP 4.38, HBA 7, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): COc1cccc(-n2nc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)c1
InChIKey: JTCGIYYQCMFLBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5108 nM (pChEMBL 5.289999961853027)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): CC(C)n1ccc2cc(-c3cnc(NCc4ccco4)n4cnnc34)ccc21
InChIKey: SXEBICJSYKMRQM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 7.19 nM (pChEMBL 8.140000343322754)
Descriptors: MW 372.43, ALogP 4.53, HBA 7, HBD 1, PSA 73.18, QED 0.49
Compound (SMILES): CCOc1ncc2c(n1)n(-c1ccc(OC(F)F)cc1)c(=O)n2Cc1ccc2nn(C)cc2c1
InChIKey: ZPBWUNUFLDJJPX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.45, ALogP 3.52, HBA 9, HBD 0, PSA 88.99, QED 0.36
Compound (SMILES): CCC1CN(Cc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)CCN1c1nc2c(OC)cc(C(=O)O)cc2s1
InChIKey: WTGVJGKLQJEIPK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 589.55, ALogP 7.19, HBA 8, HBD 1, PSA 91.93, QED 0.23
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4nnn(C)c4c3)c3ccccc3n2)n1
InChIKey: GYLXNIGBRIOKEH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 367.42, ALogP 4.03, HBA 7, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2cc(F)ccc2-c2ccccc2)CC1
InChIKey: PVMKVNICRVBAGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): C[C@@H](Oc1ncccn1)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIKey: WGPIRIWUILWZNN-SECBINFHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 367.74, ALogP 3.45, HBA 7, HBD 0, PSA 74.95, QED 0.66
Compound (SMILES): COc1ccncc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)Nc2cc(F)c(OC)c(F)c2)C1
InChIKey: JBIUEGQNGAZWHE-NRFANRHFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 551.38, ALogP 4.65, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6ccccc6[nH]5)c(Cl)c4)n3)cc2nn1C
InChIKey: OWBSWIZPCPBVKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 494.99, ALogP 6.38, HBA 7, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): NCCNC(=O)c1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: QZQKGURDIDUWQD-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 = 41.62 nM (pChEMBL 7.380000114440918)
Descriptors: MW 376.46, ALogP 3.53, HBA 4, HBD 2, PSA 73.58, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: JNICLRVKGXNOLR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.3, ALogP 1.88, HBA 6, HBD 2, PSA 117.96, QED 0.75
Compound (SMILES): CN1CCN(c2cc3c(cc2Nc2nnc(-c4ccc(C(F)(F)F)cc4)s2)nc(-c2ccc(F)cc2)n3C2CC2)CC1
InChIKey: OOARMSSXPHSBDL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of 5-carboxyfluorescein-GY(PO3H2)LPQTV-NH2 peptide probe binding to human STAT3 SH2 domain preincubated for 30 mins followed by probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 593.65, ALogP 7.21, HBA 8, HBD 1, PSA 62.11, QED 0.21
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)c1ccccc1
InChIKey: WOJCFUOUEFIFGX-MUFRIFMGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 441.56, ALogP 5.47, HBA 6, HBD 2, PSA 79.27, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BSSQHLUTXNTLMR-ZPARYWOESA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1867.08
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIKey: JGRJVKVZQYCAHT-NYVOZVTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 560.72, ALogP 2.56, HBA 7, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccc4ncccc4c3)nc2N)cc1
InChIKey: YUPQRQODNQWBFF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 478.52, ALogP 3.16, HBA 8, HBD 4, PSA 153.84, QED 0.27
Compound (SMILES): [2H]C([2H])([2H])Oc1nc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)cs1
InChIKey: QGMZLBPGQUKIFR-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.37, ALogP 3.6, HBA 5, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4cccc(Cl)c4)c3Cl)CC2=O)CCO1
InChIKey: GKMRULMLMQTRPR-GJYADEQXSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 446.38, ALogP 5.2, HBA 3, HBD 2, PSA 65.42, QED 0.68
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3[C@@H](C)OC)n1)CN(C)CC2
InChIKey: CGMZTABBCRAQKE-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 catalytic domain (1 to 346 residues) using His-tagged SLP76 as substrate assessed as reduction in substrate phosphorylation preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 462.55, ALogP 3.77, HBA 8, HBD 3, PSA 114.63, QED 0.46
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: NWJIIYMBFWROHY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 597.62, ALogP 5.44, HBA 7, HBD 1, PSA 93.89, QED 0.29
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2s1)C1CCCCC1
InChIKey: OPLHUZDORCSUAQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.5, ALogP 4.14, HBA 3, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cnc4cc[nH]c4c3)ncc1N(CC1CC1)C2=O
InChIKey: KOMRIKJRRVWANN-NRFANRHFSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 390.45, ALogP 2.37, HBA 6, HBD 1, PSA 87.24, QED 0.74
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(C(=O)NC3CC3)c2)s1
InChIKey: NQQKMRWJBXGVNQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.47, ALogP 3.06, HBA 7, HBD 2, PSA 106.1, QED 0.65
Compound (SMILES): CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2cccnc2C1=O
InChIKey: DXEREVPJYMFRDY-MRVPVSSYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.73, ALogP 1.61, HBA 5, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): COc1cc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)ccc1O
InChIKey: XVNGFYPHKLSDTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase RNase-associated RNase H activity using RNA/DNA template-primer as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.37, ALogP 1.94, HBA 6, HBD 4, PSA 124.28, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCC(=O)NO)o2)cc1
InChIKey: MKCJLOMABZHMKM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.26, ALogP 0.59, HBA 6, HBD 3, PSA 113.69, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(CCC(=O)O)nc2ccccc2c1=O
InChIKey: GTFYHKODWCWAON-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 331.37, ALogP 1.33, HBA 5, HBD 2, PSA 101.29, QED 0.86
Compound (SMILES): CC(C)n1ncc2c(C(=O)Nc3ccc4n[nH]cc4c3)cc(C3CC3)nc21
InChIKey: PXRSIUNAVCSATM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 1839 nM (pChEMBL 5.739999771118164)
Descriptors: MW 360.42, ALogP 4.02, HBA 5, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): Cc1cc2c(OCCOCCOc3cccc4nc(N)c(C)cc34)cccc2nc1N
InChIKey: FLZPDHKAYOMIDO-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 418.5, ALogP 4.04, HBA 7, HBD 2, PSA 105.51, QED 0.42
Compound (SMILES): COCc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: NKJCHXLBQWLBHP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 444.49, ALogP 3.77, HBA 7, HBD 1, PSA 89.71, QED 0.48
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(C)=O)cc1
InChIKey: JRODWULIUXOFMJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 387.49, ALogP 4.52, HBA 5, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): O=C(Nc1csc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: UFBLRZRXOHPZFY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.31, ALogP 5.67, HBA 7, HBD 2, PSA 93.45, QED 0.35
Compound (SMILES): CCc1ncc(-c2cccc(C)n2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: ZLITUMCYWSYKNJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 2.45, HBA 6, HBD 0, PSA 71.45, QED 0.76
Compound (SMILES): Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: YJVWRVUQZNYKON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 22.42 nM (pChEMBL 7.650000095367432)
Descriptors: MW 570.72, ALogP 5.18, HBA 9, HBD 5, PSA 154.57, QED 0.1
Compound (SMILES): N#Cc1ccc(C(CCCc2ccc(F)cc2)n2cncn2)cc1
InChIKey: BCLGNPZHOXREPH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.37, ALogP 3.9, HBA 4, HBD 0, PSA 54.5, QED 0.69
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C2)cc1
InChIKey: FTHKWYNNHWIHAP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 360.46, ALogP 4.06, HBA 4, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3c(C)noc3C)cc(C(F)(F)F)c2)cc1Nc1cccc(-c2cccnc2)c1
InChIKey: GZICZDHGJFSMNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type N-terminal His-tagged c-Abl (2 to 1130 residues) (unknown origin) expressed in Sf21 insect cells using Tk-substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins in the presence of ATP by HTRF based FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.56, ALogP 8.34, HBA 5, HBD 2, PSA 80.05, QED 0.23
Compound (SMILES): Cc1cc(=O)c2c3c(=O)c4ccccc4c3n(CCc3ccccc3)c2c1=O
InChIKey: RRDMHRRFSZIICI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 367.4, ALogP 3.46, HBA 4, HBD 0, PSA 56.14, QED 0.49
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc2ocnc2c1
InChIKey: BJAULCDLLBZRLF-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.33, ALogP 3.35, HBA 5, HBD 3, PSA 112.49, QED 0.46
Compound (SMILES): CC(C)CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: JBZJJZCIADBGDN-ILXRZTDVSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 327.47, ALogP 0.87, HBA 4, HBD 3, PSA 95.66, QED 0.62
Compound (SMILES): [O-][n+]1cccc(CCCc2cccc3ccccc23)c1
InChIKey: NMDLXVSCELZCFM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 263.34, ALogP 3.65, HBA 1, HBD 0, PSA 26.94, QED 0.52
Compound (SMILES): Nc1nc(N2CCc3ccccc3C2)ncc1C(=O)Nc1ccccc1
InChIKey: FLXXPHNKTDDFMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 345.41, ALogP 2.87, HBA 5, HBD 2, PSA 84.14, QED 0.76
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(=O)Nc1ccc(C(=O)NO)cc1
InChIKey: APFBRKWRVAGAHZ-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 466.5, ALogP 3.62, HBA 7, HBD 3, PSA 121.5, QED 0.31
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)n1CCCc1ccccc1
InChIKey: URUWPDZSQXUHMX-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 295.41, ALogP 4.24, HBA 3, HBD 1, PSA 33.61, QED 0.71
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6ncccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIKey: ANVMSZVVOUZGMH-IFXJQAMLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.52, ALogP 2.16, HBA 8, HBD 2, PSA 109.08, QED 0.65
Compound (SMILES): O=C(O)[C@@H]1CC2(CC2)CN1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: VOUBTWODGJUWMU-ZDUSSCGKSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of influenza A virus polymerase PB2 expressed in HEK293T cells cotransfected with PGK-renilla-luciferase pretreated with cells for 2 hrs followed by enzyme addition and measured after 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 386.36, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3cccc(Cl)c3)n2)c1
InChIKey: MYQLYLVPBOSXDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): O=C1CCCC2=C1C(C1CCC1)N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1N2
InChIKey: GZOZMVLBQPMKAO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 389.84, ALogP 3.77, HBA 5, HBD 1, PSA 92.55, QED 0.48