lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12
InChIKey: XSDASQOPCIPRKT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.5, ALogP 3.47, HBA 8, HBD 1, PSA 85.81, QED 0.62
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: MDVKCBDEVDFHHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 497.58, ALogP 2.66, HBA 7, HBD 3, PSA 139.26, QED 0.48
Compound (SMILES): COc1cc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c(C)nc2cc1OC
InChIKey: QYLPLBYYWGUQPW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-RAF using MEK1 as substrate in presence of [33P]ATP by Hotspot assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 565.47, ALogP 8.03, HBA 5, HBD 2, PSA 81.71, QED 0.23
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3n2)CC1)c1ccc(Cl)cc1Cl
InChIKey: AIGYYZQYCLTLQL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.34, ALogP 4.94, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: BOGXPRGLPHYWOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.43, ALogP 0.89, HBA 7, HBD 4, PSA 168.82, QED 0.32
Compound (SMILES): CCn1cc(C(=O)N(C)C(C)c2ccc(F)cc2)c2ccccc21
InChIKey: BORQPVMVEMIFSR-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 324.4, ALogP 4.63, HBA 2, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@@H]4CCCO4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: MGRNSIQUUQNPAS-MJGOQNOKSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 465.38, ALogP 3.75, HBA 4, HBD 2, PSA 82.63, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(CC1CCCCC1)NC(=O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: WRGBEYNJXNFSHM-UYRCSWMVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1728.13
Compound (SMILES): CC(C)c1cn(CCCCCCNC(=O)CS)c2cc(Cl)c(Cl)cc12
InChIKey: PBBTYDPOODYLAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 401.4, ALogP 5.68, HBA 3, HBD 2, PSA 34.03, QED 0.41
Compound (SMILES): O=C(C1C[C@@H](O)C(O)[C@H](O)C1)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: SWSMYWYLJGSUJT-MBNZGBNUSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 547.63, ALogP 0.7, HBA 9, HBD 6, PSA 170.87, QED 0.32
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(NC(=O)c3ccccc3)cc2)cc1OC(C)=O
InChIKey: INTISHHDSOJMMN-LFIBNONCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.51, ALogP 5, HBA 6, HBD 1, PSA 98.77, QED 0.27
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)c(F)c3)no2)cc1
InChIKey: YBIFMTGYWXNIRZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Modulation of S1PR1 (unknown origin)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.46, ALogP 4.26, HBA 5, HBD 1, PSA 79.46, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CC(N(C)C)C1
InChIKey: ZUMIEESYGRUWAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 523.64, ALogP 4.67, HBA 8, HBD 2, PSA 87.55, QED 0.32
Compound (SMILES): Cc1cc(O)c(CN2CCCC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2
InChIKey: SQQOTSFFQGFQNR-NDENLUEZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 375.42, ALogP 4.66, HBA 5, HBD 1, PSA 62.91, QED 0.67
Compound (SMILES): C[Si](C)(C)CCOCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
InChIKey: GNYOWZHXOMSPBC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.51
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(Cc3ccccc3)CC4)n[nH]c2c1
InChIKey: RPBVDGGEBWEVKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 467.55, ALogP 5.59, HBA 4, HBD 3, PSA 80.83, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: OCDRXCXELZCZQU-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 stopped flow CO2 hydration assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 374.47, ALogP 1.09, HBA 5, HBD 2, PSA 95.74, QED 0.82
Compound (SMILES): Cc1ccc(C#Cc2ccc(C=C3CC(CO)(COC(=O)c4cn(C)c5ccccc45)OC3=O)cc2)cc1
InChIKey: OBNHABKOCPUFDD-UHFFFAOYSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 505.57, ALogP 4.8, HBA 6, HBD 1, PSA 77.76, QED 0.24
Compound (SMILES): CN1CCC(COc2cccc(NC(=O)c3cc4sccc4n3C)c2)CC1
InChIKey: SJGWTDZFYZXRTQ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.52, ALogP 4.21, HBA 5, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(Cl)c12
InChIKey: VFKWCSCTCYYFAU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 193.6, ALogP 1.07, HBA 4, HBD 2, PSA 91.38, QED 0.61
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CCCCO
InChIKey: GKMLNDHZKRSYQX-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 induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.51, ALogP 4.11, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): Cn1c(-c2ccc(CN3CCCC3)cc2)cc2onc(-c3ccccc3Cl)c2c1=O
InChIKey: YYZFCUZDTAWEMK-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.91, ALogP 5.11, HBA 5, HBD 0, PSA 51.27, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2ccc3c(c2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: FDGBWIKGRFTMJO-DYVFJYSZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused MR LBD (unknown origin) expressed in human Huh7 cells assessed as inhibition of aldosterone-induced transcriptional activity after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 324.38, ALogP 2.98, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CCC(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc21
InChIKey: ZODAPYZWYREKGK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.45, ALogP 3.62, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)(C2CC2)N1
InChIKey: INOYENJSYPDBEC-INIZCTEOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.31, ALogP 2.17, HBA 4, HBD 3, PSA 100.44, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(C)=O)cc2)cc(-c2ccc(C(C)=O)cc2)n1
InChIKey: GYSXGTIBQXAKRQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 372.42, ALogP 4.78, HBA 4, HBD 1, PSA 76.13, QED 0.65
Compound (SMILES): Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1
InChIKey: URZMEUOWWYWJBV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 15.27 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.48, ALogP 4.61, HBA 7, HBD 1, PSA 91.04, QED 0.41
Compound (SMILES): NC(=O)c1cccnc1Nc1nc(-c2ccc3c(c2)OCO3)cc2nccn12
InChIKey: ISMTZILYYZWYHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Binding affinity to human wild type GCK (M1 to G318 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 374.36, ALogP 2.36, HBA 8, HBD 2, PSA 116.66, QED 0.56
Compound (SMILES): CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: HFAQDTSJOKGCKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 472.46, ALogP 3.46, HBA 10, HBD 0, PSA 105.02, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: ZNDMTAJNNQMINY-DHUJRADRSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 628.78, ALogP 8.5, HBA 4, HBD 1, PSA 48.47, QED 0.21
Compound (SMILES): CNc1ccc2cc(C(=O)N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)c3cccc(/C=C/C(=O)OC)c3)ccc2c1
InChIKey: YNYQIAXAWCYQSO-UFFVCSGVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to FXR (unknown origin)
Measurement: Kd = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 569.71, ALogP 7.65, HBA 5, HBD 1, PSA 61.88, QED 0.15
Compound (SMILES): O/N=c1\cc(-c2cc3ccsc3cn2)oc2ccccc12
InChIKey: XZJOHJLRBAQIDO-LDADJPATSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 294.33, ALogP 4, HBA 5, HBD 1, PSA 58.62, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2C(=O)OC(C)C)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: OXOIJAYEEAUKSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.49, ALogP 3.61, HBA 10, HBD 1, PSA 102.35, QED 0.46
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3ccc(F)cc3)cc2)nc2ccccc21
InChIKey: WLPKXGNAOMBILK-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 396.43, ALogP 4.24, HBA 4, HBD 1, PSA 59.28, QED 0.31
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1Cc1ccccc1
InChIKey: KERNFUCXORNNFU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.26, HBA 5, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): [2H]C1([2H])OC(C)(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C1([2H])[2H]
InChIKey: SAKNYPNGZWVPOL-NZLXMSDQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.84, ALogP 2.65, HBA 7, HBD 1, PSA 109.54, QED 0.71
Compound (SMILES): CNc1nc(Nc2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: IQWQRKAECXHZKW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.25, ALogP 3.53, HBA 6, HBD 2, PSA 71.96, QED 0.79
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)CCc2ccc(O)cc2)c(O)c2ccccc21
InChIKey: AAXWZSLEMCYUCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.42, ALogP 1.83, HBA 6, HBD 4, PSA 120.66, QED 0.49
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2C2CC2)C1
InChIKey: UJLBYGRXKZZXPT-DNVCBOLYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 375.47, ALogP 4.21, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: UKBWTCGZZMVDKL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 505.56, ALogP 2.82, HBA 8, HBD 3, PSA 152.43, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: XOKVVRKRPUTKMJ-KHANNAGBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1841.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(F)c2)CC[C@]314
InChIKey: LJTYDIRSULJWIV-JKKCREDMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 594.66, ALogP 3.51, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: RFRIKACSFOTIMU-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): Cc1ccccc1OC[C@H]1CCCN1c1ncnc2[nH]cnc12
InChIKey: SXTKECRQJMUZOI-CYBMUJFWSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.37, ALogP 2.71, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccc(O)cc12)c1ccccc1O
InChIKey: CNMWLRXPRFKFLM-GIJQJNRQSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 21140 nM (pChEMBL 4.670000076293945)
Descriptors: MW 295.3, ALogP 2.34, HBA 4, HBD 4, PSA 97.71, QED 0.44
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccc(F)c(F)c3)n2)C1
InChIKey: BYEVCAAOJJRMDC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 429.27, ALogP 4.18, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(C(=O)Nc3ccccc3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: URWXXCLJICCKLH-HFMWSHOOSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 536.33, ALogP -1.28, HBA 12, HBD 7, PSA 252.99, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2cccc(F)c2)cc1
InChIKey: PKLYOBJSJLJTOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 36140 nM (pChEMBL 4.440000057220459)
Descriptors: MW 549.54, ALogP 3.67, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1cccc(Cl)c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: NIJZHTWEUOVZCT-FLHMFJQJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 119.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1209.82
Compound (SMILES): CC(C)[C@@H](C)[C@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QQLHWAKALUIDKJ-NDAXQORBSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 412.66, ALogP 6.54, HBA 2, HBD 1, PSA 32.76, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(Cl)cc(Nc3cc(C)nc(N)n3)c2)cc1
InChIKey: NHVLQKNIPIMOMH-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 324.82, ALogP 4.74, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1NC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCN
InChIKey: SKCJKIVSSHLXLW-ZWDXQAFOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 5580 nM (pChEMBL 5.25)
Descriptors: MW 443.54, ALogP 3.39, HBA 5, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): CCCCCCCCCCCC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: FCRJPAVZKNSAQE-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.01, ALogP 8.2, HBA 3, HBD 1, PSA 50.44, QED 0.23
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(F)cc1Br
InChIKey: IRENTDLWVYDOSG-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.15, ALogP 2.86, HBA 6, HBD 0, PSA 87.26, QED 0.46
Compound (SMILES): NP(=O)(OCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: UWXPWGQSXVNVTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 656.91, ALogP 7.38, HBA 7, HBD 2, PSA 111.83, QED 0.07
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2Cl)C(=O)C1(C)C
InChIKey: RDBPRPFMHXFUAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 447.33, ALogP 3.26, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): Cc1cncc(Cc2cnc(-c3ccccc3)o2)c1
InChIKey: QRWICSPLWZDBFK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 250.3, ALogP 3.64, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc3cn[nH]c3c2)cc1
InChIKey: QBUISKDCOZPQPI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 386.42, ALogP 2.72, HBA 5, HBD 4, PSA 125.79, QED 0.39
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2
InChIKey: PLXPCRHHULAZDG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 446.48, ALogP 4.95, HBA 4, HBD 2, PSA 88.26, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)Nc1ccccn1
InChIKey: GXXLIFVPMIUTRC-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 9001 nM (pChEMBL 5.046000003814697)
Descriptors: MW 333.42, ALogP 4.4, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN(C)C
InChIKey: UNZDSNNEVNGCGY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.57, ALogP 2.91, HBA 6, HBD 2, PSA 63.58, QED 0.44
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: AOHKATYJFHGYRV-YPKPFQOOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 454.53, ALogP 3.3, HBA 4, HBD 2, PSA 95.74, QED 0.56
Compound (SMILES): CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12
InChIKey: HEPRAZQZDVDTHU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)ccn2)C3=O)cc(C)c1Cl
InChIKey: IXXFVSWCZIPWPF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 660.6, ALogP 7.74, HBA 7, HBD 1, PSA 102.48, QED 0.17
Compound (SMILES): N[C@H]1CC[C@H](CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: UDLDRWWTJMCAEM-XYPYZODXSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.95, ALogP 3.67, HBA 6, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): NP(=O)(OCCCC(=O)Oc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: PBRAZUJVTFOSPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 578.8, ALogP 5.71, HBA 7, HBD 2, PSA 119.67, QED 0.09
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1
InChIKey: XTKSMYZRQMTSMS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system preincubated for 20 mins followed by tracer addition measured after 60 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.48, ALogP 4.73, HBA 7, HBD 3, PSA 112.66, QED 0.28
Compound (SMILES): COCCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: BISLLWYETURXRJ-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 569.54, ALogP 3.58, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): COc1cccc2c1CC[N+](C)(C)C2.O=C[O-]
InChIKey: IILCQOOMJGVBEJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 192.28, ALogP 1.83, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): C[n+]1c2ccccc2c(-c2ccc(NC(=O)C(F)(F)F)cc2)c2ccccc21.F[B-](F)(F)F
InChIKey: NBFTUVPRELWPTN-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 381.38, ALogP 4.99, HBA 1, HBD 1, PSA 32.98, QED 0.39
Compound (SMILES): Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOC[C@H]5C)cc4n3C(C)CC3CC3)cn12
InChIKey: CFGOTAZMBODAOY-ZYMOGRSISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated acetyl-histone H4 peptide as substrate after 30 mins in dark by AlphaScreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.63, ALogP 4.25, HBA 10, HBD 1, PSA 98.29, QED 0.41
Compound (SMILES): Cc1ccn(-c2cc(-c3ccc(C)c(C)c3)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIKey: LMQXNFPPXYNHLH-ABYGYWHVSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 635.69, ALogP 5.55, HBA 9, HBD 3, PSA 131.42, QED 0.24
Compound (SMILES): c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: UVJHJIXYGIZLLF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 transfected in mouse LTK cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.45, ALogP 4.76, HBA 6, HBD 1, PSA 76.48, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(/C=C/c2cnc3ccc(Cl)nn23)c1
InChIKey: SOIYEAXWSCNVLD-SNAWJCMRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.7, ALogP 4.57, HBA 3, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): CCC(=O)NCc1cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQYRIMDBHKNCQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M3 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1358.66
Compound (SMILES): Cc1ccc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c2c1
InChIKey: FCWQDAGQQHJEEN-HDJSIYSDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 284.41, ALogP 3.22, HBA 4, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)C(c3ccc(Cl)cc3)C2)cnn1-c1cccc(C#N)c1
InChIKey: BDGKKHWJYBQRIE-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 588.89, ALogP 5.81, HBA 5, HBD 0, PSA 82.23, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCOC3)s1
InChIKey: VPAVIJLHEQXUFJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 322.41, ALogP 2.54, HBA 5, HBD 2, PSA 81.42, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)c(Cl)c3)c(C#N)c2)cc1
InChIKey: AVTMLSMJUTXRPE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.34, ALogP 5.42, HBA 5, HBD 2, PSA 108.29, QED 0.49
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCN(CCCO)CC3)c12
InChIKey: QDJHFWLVJXMOGV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.35, ALogP -0.08, HBA 7, HBD 3, PSA 118.09, QED 0.72
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SAZVKYFGANAWRA-AKIFATBCSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 489.55, ALogP 2.76, HBA 5, HBD 5, PSA 155.74, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccccc1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: FBCSLIIJAKJPMP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.62, ALogP 5.66, HBA 5, HBD 1, PSA 77.4, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NC5CCN(C(=O)OC(C)(C)C)C5)ncnc43)C2)n1
InChIKey: JVBBIRRNOTZXJG-AYHJJNSGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.58, ALogP 3.08, HBA 9, HBD 2, PSA 127.16, QED 0.56
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(-c2cccc(C(=O)O)c2)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: SLDGXRAZEJMRBM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using tryptophan as substrate preincubated for 15 mins followed by substrate addition by high-throughput screening assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 564.56, ALogP 8.68, HBA 4, HBD 3, PSA 96.89, QED 0.21
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c(OC)c1
InChIKey: WMSLMZWTRAVYAS-VMPITWQZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control
Measurement: IC50 = 3697 nM (pChEMBL 5.429999828338623)
Descriptors: MW 328.32, ALogP 3, HBA 5, HBD 2, PSA 93.06, QED 0.63
Compound (SMILES): CCCON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C
InChIKey: WFZGIZXFLVDFTD-HOCLYGCPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.46, ALogP 3.4, HBA 4, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): CCCC/C=C/c1cc(Cn2nc(C(=O)O)cc2C)n2nc(-c3ccccc3)cc2c1
InChIKey: IRCMRZBRVZLJJE-JXMROGBWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.51, ALogP 5.46, HBA 5, HBD 1, PSA 72.42, QED 0.39
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: OHOQXZAUVZJVRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 344.38, ALogP -0.42, HBA 10, HBD 1, PSA 115.41, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc2ccsc12
InChIKey: NJZLFGQABZGTLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 707 nM (pChEMBL 6.151000022888184)
Descriptors: MW 551.64, ALogP 7.5, HBA 7, HBD 2, PSA 82.86, QED 0.25
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(OC)c1.[I-]
InChIKey: RTNIRCZBRPWNML-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.48, ALogP 4.69, HBA 2, HBD 0, PSA 16.35, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: LNFNHVCQOOPPAK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.54, ALogP 3.53, HBA 7, HBD 1, PSA 62.75, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCN1CCCC21
InChIKey: OCEINGJGFNLPGA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 203.28, ALogP 2.39, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): COc1ccc(/C=C/c2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: QDNKXSBZTCLZDV-GORDUTHDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 293.33, ALogP 2.37, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: GZUVRNLAEKQJML-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.39, ALogP 1.88, HBA 6, HBD 2, PSA 101.36, QED 0.52
Compound (SMILES): COc1cncc(Cc2cc(-c3ccccc3)no2)c1
InChIKey: RHNYFVBEYUTJIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG after 3.5 hrs by fluorescence polarization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 266.3, ALogP 3.34, HBA 4, HBD 0, PSA 48.15, QED 0.73