lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)ccc1N(C)C
InChIKey: PWLQZIZXAQFNOL-ODIWJFPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 485.71, ALogP 6.74, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCCc2ccccc2F)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XEFZMAJUXPQLHQ-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 405.51, ALogP 2.22, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BCFLPZAGISXMLR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1
InChIKey: BKZJCILNXHNLCP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 452.5, ALogP 2.51, HBA 8, HBD 2, PSA 132.01, QED 0.44
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(Cl)ccc3c2Cn2cncn2)cc1
InChIKey: KAQBFJHLRKBFMF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 326.76, ALogP 4.27, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: VDOUVRSQYYECKR-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.08
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)[C@H]1O
InChIKey: FLYXXRLGMKRNBC-YXDKPKCJSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Escherichia coli BL21 STAR (DE3) using 4-Ala-MNA as substrate measured for 30 mins by thefluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.49, ALogP -0.8, HBA 10, HBD 4, PSA 151.65, QED 0.37
Compound (SMILES): O=C(O)CC1COc2cc(OCc3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)s3)ccc21
InChIKey: MCWJCLUEFKRHJP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 > 1667 nM (pChEMBL 5.7779998779296875)
Descriptors: MW 496.56, ALogP 4.38, HBA 6, HBD 1, PSA 79.31, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: VWNPGXZWTWICDO-QGYIIIHSSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1157.39
Compound (SMILES): c1ccc(CN2Cc3ccc(N4CCOCC4)cc3C2)cc1
InChIKey: LWZFMJZOOLLWCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 294.4, ALogP 3.04, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC=O
InChIKey: TZCSIFOYBLPUIF-UOHKLQQCSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14630 nM (pChEMBL 4.829999923706055)
Descriptors: MW 302.46, ALogP 4.89, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: LSGUAPNQQTXJTL-UWVGGRQHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 379.34, ALogP 1.78, HBA 5, HBD 1, PSA 86.75, QED 0.65
Compound (SMILES): COc1cc(CN2CCN(c3cccc(CCC(=O)N4Cc5cnn(C)c5Nc5ccccc54)c3)CC2)cc(OC)c1
InChIKey: HNYHLGSKADMCNE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): Cl.N[C@@H]1[C@H]2Cc3ccccc3[C@@H]12
InChIKey: WGFSSSLTLSNEQC-HHDYSPPTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.2, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): N#Cc1cc(NC(=O)c2ccncc2)ccc1OC1CCCC1
InChIKey: HGIYOPSFFOCGOL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 307.35, ALogP 3.53, HBA 4, HBD 1, PSA 75.01, QED 0.94
Compound (SMILES): NC1CCCC(C(=O)Nc2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)C1
InChIKey: IGNWRSHPCXAJBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 377.45, ALogP 3.27, HBA 4, HBD 4, PSA 112.9, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)c1c(Cl)cccc1Cl)c1ccc(Cl)cc1Cl
InChIKey: ZLDIPXNHWVKTAY-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.08, ALogP 5.25, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(NC3CCCCC3)cc2)CCC2(CCNCC2)C1
InChIKey: HLJIPRUVTCWCEL-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.7, ALogP 4.72, HBA 6, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): Cn1cc(-c2nn3c(Cc4ccc(OCC(=O)N5CCOCC5)cc4)nnc3s2)cn1
InChIKey: VAZUWYPHXNRXPG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 439.5, ALogP 1.41, HBA 10, HBD 0, PSA 99.67, QED 0.45
Compound (SMILES): C/C(CN)=C(\F)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUKMAAVKUIIBCS-JSVKHPCNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(C)cc3)cc2oc1=O
InChIKey: PURCYHSSJDZIND-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 122.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 380.4, ALogP 3.39, HBA 6, HBD 0, PSA 82.81, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1
InChIKey: ZZABSOBSTAELOC-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 371.42, ALogP 2.01, HBA 5, HBD 2, PSA 99.07, QED 0.64
Compound (SMILES): CCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: FJPIOINYQQVVHV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.45, ALogP 6.27, HBA 4, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): CCCCOc1ccc(NC(=O)NCc2cc(OCC)c(NS(C)(=O)=O)cc2OCC)cc1C(=O)OC
InChIKey: PCLAUUIZRCPWAM-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRalpha ligand binding domain expressed in HEK293 cells assessed as inhibition of transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 537.64, ALogP 4.14, HBA 8, HBD 3, PSA 141.29, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)NCC(=O)N[C@H](C(N)=O)[C@@H](C)CC)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC
InChIKey: HXWNPNBOIIOVHS-WQSPITHDSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1023.29
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)Cn1cccn1)CC2)c1ccccc1
InChIKey: HEKLHRGCBLROOS-DQSJHHFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 519.56, ALogP 4.19, HBA 7, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(c3nc(Cl)nc(Nc4ccc(F)cc4)n3)CC2)n2ncnc2n1
InChIKey: UUINGQHFCFDGCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 440.87, ALogP 2.48, HBA 10, HBD 1, PSA 100.26, QED 0.51
Compound (SMILES): CN(C/C=C/c1ccc(F)cc1C(F)(F)F)Cc1ccc2c(c1)OCO2.Cl
InChIKey: GKDIGNLMBYNQCV-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) assessed as 4,4'-diapophytoene accumulation by Western blot analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 367.34, ALogP 4.72, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)CCCN)cc3)c2)n1
InChIKey: YYSCNHDEBMAPLB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 479.61, ALogP 4.08, HBA 7, HBD 3, PSA 119.23, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@H](O)Cc1ccccc13)CC2
InChIKey: FOVSXIWNEYKTCV-RRDJUMLSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 409.53, ALogP 3.79, HBA 5, HBD 1, PSA 51.16, QED 0.84
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5C(F)(F)F)[nH]c4c3)nc12
InChIKey: COMAKSZLUZFQLM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.39, ALogP 4.97, HBA 5, HBD 1, PSA 71.76, QED 0.45
Compound (SMILES): NC1=NS(=O)(=O)N(Cc2ccccc2)c2nc(-c3ccccc3)n(Cc3ccccc3)c21
InChIKey: UKLLCDRXZJNDSI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzipain using Bz-Pro-Phe-Arg-p-NA as a chromogenic substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 443.53, ALogP 3.57, HBA 5, HBD 1, PSA 93.58, QED 0.51
Compound (SMILES): O=C1N(Cc2nc3cc(C4CCCCC4)ccc3n2CCCCO)c2ccccc2C12CC2
InChIKey: TXLPVLFIHLRCMM-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 5.43, HBA 4, HBD 1, PSA 58.36, QED 0.5
Compound (SMILES): COc1ccccc1[C@@H](N)Cn1c(=O)c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: TVXNXBNDCWUTEC-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 633.62, ALogP 4.29, HBA 9, HBD 1, PSA 98.87, QED 0.27
Compound (SMILES): Cc1[nH]c2c(N3CCC4(CCNC4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ZFSDZECFUXGARZ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Inhibition of human NaPi2a expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.82, ALogP 3.52, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: NDBROMODXPTBHM-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.35, ALogP 2.09, HBA 5, HBD 2, PSA 126.61, QED 0.58
Compound (SMILES): NC(=O)c1cc2ccccc2n1-c1ccccc1
InChIKey: SHVVLJKMYJRHOL-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.27, ALogP 2.73, HBA 2, HBD 1, PSA 48.02, QED 0.73
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(N)=O)ccc43)nc2N1C1CCCC1
InChIKey: ZSYVDZWVCFZJLJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 28.51 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.5, ALogP 3.02, HBA 6, HBD 1, PSA 97.35, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc(Br)ccc1-c1nnn[nH]1
InChIKey: UPMUXMPTGISNQG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 358.2, ALogP 3.19, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): COc1cc(-c2noc3c2CCCC3(O)Cc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: GQFHGIMJYTXSDV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.47, ALogP 4.89, HBA 6, HBD 1, PSA 73.31, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(F)cc3)nn2)cc1
InChIKey: NAHJNBSRDRMTPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 346.34, ALogP 1.28, HBA 6, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)C(=O)/C=C/C=C/C)CC[C@@H]23)C[C@H]1O
InChIKey: NXEUFUPQFMVYDT-SVJWBRFGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25D3 from C-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli BL21 (DE3) after 16 hrs by radioligand binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 410.6, ALogP 5.46, HBA 3, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)ccc1Cl
InChIKey: UCZZJUGLIGIMRC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QQACTEHANGRQJT-VLUKTQSLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 525, ALogP 3.27, HBA 7, HBD 4, PSA 120.61, QED 0.27
Compound (SMILES): Cc1cnc(CN(C)C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)c(C)c1
InChIKey: GRVWFKIPLRTIDL-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 379.55, ALogP 2.25, HBA 5, HBD 2, PSA 43.43, QED 0.83
Compound (SMILES): CN(CCCNC(=O)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: ITUAAGUADXVGBR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 307.4, ALogP 2.81, HBA 3, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2ccccc2)c1
InChIKey: FJXTYNUXLXNTMH-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRalpha ligand binding domain expressed in HEK293 cells assessed as inhibition of transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 570.67, ALogP 4.83, HBA 7, HBD 4, PSA 144.09, QED 0.23
Compound (SMILES): C[C@H](N)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIKey: WLCZSCXOKRATKN-IMMGQNJASA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.93, ALogP 5.14, HBA 6, HBD 1, PSA 81.22, QED 0.5
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1
InChIKey: OVFDOYSALNWSNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrate pretreated for 30 mins followed by substrate addition measured after 1 hr by IMAP assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.35, ALogP 3.58, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): Nc1ccc(Br)cc1-c1nnn[nH]1
InChIKey: CATSHJCKVONEFX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 75340 nM (pChEMBL 4.119999885559082)
Descriptors: MW 240.06, ALogP 1.21, HBA 4, HBD 2, PSA 80.48, QED 0.73
Compound (SMILES): CCN(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: ZJJLQRJTKOYJNO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 555.08, ALogP 7.29, HBA 6, HBD 3, PSA 95.32, QED 0.17
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC(C)C)CC3)s2)cc1
InChIKey: YCCULQLBJFSHOY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.63, ALogP 4.24, HBA 7, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OCc4cccs4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: XNRUIJRZNKMSKR-OKCMQTCBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) measured after 16 hrs in presence of CCF4-AM dye by cell-based GeneBlazer FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 531.8, ALogP 6.63, HBA 5, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LGLSEWLBHSORPC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.31, ALogP 1.04, HBA 2, HBD 3, PSA 94.73, QED 0.53
Compound (SMILES): NC(=O)c1cc2ccc(F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: YYBRHDBKPHACHC-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.33, ALogP 2.89, HBA 3, HBD 2, PSA 85.32, QED 0.76
Compound (SMILES): CCN(CC)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: HSEYIRIPPJQNEC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.48, ALogP 5.79, HBA 6, HBD 1, PSA 84.19, QED 0.3
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccc(N2CCCC2)cc1
InChIKey: MEXXIOSQMHMWJD-KGENOOAVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 25583 nM (pChEMBL 4.590000152587891)
Descriptors: MW 348.48, ALogP 4.86, HBA 5, HBD 1, PSA 40.52, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc3nc(-c4ccccc4)[nH]c3c2)nc2ccccc12
InChIKey: KIQGOGBOQATFPT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 336.4, ALogP 5.15, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nc2ccccc2[nH]1
InChIKey: PHRAGEJGGMAACS-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.56, ALogP 3.13, HBA 5, HBD 2, PSA 60.08, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccc(OCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: AIGWIEWLFLLFAA-RGEXLXHISA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 414.91, ALogP 4.47, HBA 5, HBD 0, PSA 51.13, QED 0.52
Compound (SMILES): N#Cc1ccc2c(ccn2CCC2CCN(C(=O)Oc3ccccc3)CC2)c1
InChIKey: IPPGYLZZIMAKHJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 373.46, ALogP 4.81, HBA 4, HBD 0, PSA 58.26, QED 0.66
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(Br)cc(C(=O)O)c2)c2ccccc21
InChIKey: UMZWDCLWQYVIRC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 401.22, ALogP 4.01, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2c(-c3ccc(F)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: HWURIDVPVULRNP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 462.52, ALogP 5.77, HBA 6, HBD 2, PSA 74.94, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CSC(=S)N/N=C/c2cnccn2)cc1
InChIKey: DRMQOESLRZXREY-SRZZPIQSSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.53, ALogP 3.35, HBA 6, HBD 2, PSA 79.27, QED 0.47
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: VHWZAEAAVMQXTN-AEFFLSMTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.47, ALogP 3.87, HBA 6, HBD 1, PSA 76.46, QED 0.52
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1
InChIKey: WNWBUIDLFSJDFO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 468.55, ALogP 4.45, HBA 5, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2(CCC2)C1
InChIKey: JTHGDULTWCPEQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 377.42, ALogP 3.28, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(Cl)c1)C(=O)c1ncccc1C2=O
InChIKey: VPOWIHFMIQXZDF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.74, ALogP 3.63, HBA 6, HBD 0, PSA 86.47, QED 0.4
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1.Cl
InChIKey: ZGIQZWXRAAZMKS-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 hydrase assay
Measurement: Ki = 234.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 316.42, ALogP 0.72, HBA 5, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)c1
InChIKey: ONRUCWPTBOHFGA-QHCPKHFHSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of 19F[(S)-methyl 2-((2-(3-(trifluoromethoxy)phenylcarbamoyl)pyrrolidine-1-carboxamido)methyl)benzoate] from complement factor D (unknown origin) by NMR based FAXS analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.47, ALogP 4.62, HBA 2, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)cc1
InChIKey: MOLZEWMFJAUURT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 402.36, ALogP 3.1, HBA 7, HBD 1, PSA 115.57, QED 0.32
Compound (SMILES): Cc1cnc(Nc2ncccc2OC(C)c2cccc(C(=O)NCc3ccc(F)c(Cl)c3)c2)s1
InChIKey: HVZLMWMBDOEROS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 497, ALogP 6.45, HBA 6, HBD 2, PSA 76.14, QED 0.29
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1OC
InChIKey: REXOPODAAFIDIW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.52, ALogP 2.54, HBA 10, HBD 3, PSA 120.53, QED 0.46
Compound (SMILES): O=c1c(OCc2ccc(CO)cc2)coc2cccc(CC3CCCCC3)c12
InChIKey: GUKJFQMQAPKSAS-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 378.47, ALogP 4.99, HBA 4, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): Cc1ncsc1/C=C/C(=O)NC(Cc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIKey: XBRRZLMNKBKPOQ-MDZDMXLPSA-N
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to human recombinant MD2 by SPR analysis
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 388.49, ALogP 3.24, HBA 6, HBD 2, PSA 88.52, QED 0.59
Compound (SMILES): COc1ncc(-c2cc(OCC3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RGXYXEURNXNTPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 557.58, ALogP 4.09, HBA 9, HBD 2, PSA 138.55, QED 0.33
Compound (SMILES): C[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: SCZTZKHHRWDIJY-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 377.42, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(-c5cccnc5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: WPJYZDHRJYJNEV-WLKUZBEYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes coexpressing P450 reductase using 7-ethyl-O-resorufin as substrate after 45 mins in presence of NADPH by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.47, ALogP 4.67, HBA 3, HBD 2, PSA 53.35, QED 0.79
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3ccc(CC)cc3)cccc21
InChIKey: FJXPLEZWLPEXNQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 349.47, ALogP 4.31, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): O=C(c1cc(Sc2ccccc2O)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: DRKMNCVJYMOBFE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.44, ALogP 4.11, HBA 5, HBD 3, PSA 81, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccccc2)cc1
InChIKey: IZFQLLOHBXEILG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.28
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(F)c3)n(-c3ccccc3)c(=O)c12
InChIKey: AZAIEPRPFYJUGI-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 471.5, ALogP 3.85, HBA 9, HBD 3, PSA 123.36, QED 0.36
Compound (SMILES): CCOc1ccc([C@H](O)CN2CCN(c3ccccc3F)CC2)cc1
InChIKey: HFOWGUWAWCYGBG-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.43, ALogP 3.08, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3)nc(Nc3ccc(Cl)cc3)c2C#N)cc(OC)c1OC
InChIKey: CVWZMDWFJXCQAG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.03, ALogP 6.73, HBA 8, HBD 1, PSA 89.29, QED 0.19
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: RYNXRGMOFYCQIY-AFUMVMLFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 467.93, ALogP 3.92, HBA 5, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): CCOC(=O)c1noc2c1C(=O)c1ncccc1C2=O
InChIKey: STGXNSQQPDARPC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 272.22, ALogP 1.02, HBA 7, HBD 0, PSA 99.36, QED 0.64
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCCO)c2cnccc12
InChIKey: CCEVTLUASIOTJJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.92, ALogP 2.66, HBA 8, HBD 1, PSA 102.9, QED 0.45
Compound (SMILES): CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
InChIKey: PMTQLEDSQKFNJU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 412.44, ALogP 2.57, HBA 4, HBD 1, PSA 69.3, QED 0.72
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4ccccc4C(=O)O)n(C)c3c2)cc(C)c1N.Cl.Cl
InChIKey: CMXFYYVOQLVZNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6094 nM (pChEMBL 5.210000038146973)
Descriptors: MW 417.47, ALogP 4.84, HBA 6, HBD 2, PSA 99.6, QED 0.44
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCC3)cc2)Oc2ccc(O)cc21
InChIKey: IWCPMHMQEOGKKJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 429.52, ALogP 5.25, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1
InChIKey: BQJCZFWTKLQWKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.53, ALogP 3.67, HBA 7, HBD 1, PSA 109.15, QED 0.6
Compound (SMILES): CCCCc1ccnc(Cc2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2)c1
InChIKey: ZWKBORNFGVQCAD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.32, ALogP 6.82, HBA 3, HBD 1, PSA 42.35, QED 0.47
Compound (SMILES): CC(=O)N1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC4)cc2)CC1
InChIKey: AUROFPWFRPMUKK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 524.6, ALogP 3.15, HBA 7, HBD 2, PSA 141.54, QED 0.37
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: RDMRYOCVRCBAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 359.88, ALogP 2.61, HBA 4, HBD 3, PSA 115.28, QED 0.77
Compound (SMILES): O=c1[nH]c2sc(-c3ccccc3)cc2c(=O)n1O
InChIKey: ROXJHRFULVTUSW-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2ccc(C)cc2)c1
InChIKey: JDNCJZHDKRCMPJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNNP as substrate after 30 mins
Measurement: IC50 = 209.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 584.7, ALogP 5.14, HBA 7, HBD 4, PSA 144.09, QED 0.22
Compound (SMILES): CCCCCCCCCCCCNCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C
InChIKey: DWXGOYRHZBYOAH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 523.85, ALogP 9.78, HBA 3, HBD 2, PSA 41.49, QED 0.16
Compound (SMILES): CCn1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)c(C(=O)NC2CCCC2)n1
InChIKey: DVXOLXTXQSOMPC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.94, ALogP 3.73, HBA 6, HBD 2, PSA 93.84, QED 0.58