lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccncn2)C3=O)ccc2c1COC2=O
InChIKey: YSVVEZLSQFIUJW-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 422.49, ALogP 2.01, HBA 7, HBD 1, PSA 95.86, QED 0.75
Compound (SMILES): CCCCNc1nc(N)nc2ccn(Cc3ccccc3)c12
InChIKey: QRZLMDZSHZCCQD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 295.39, ALogP 3.27, HBA 5, HBD 2, PSA 68.76, QED 0.68
Compound (SMILES): NC(=O)c1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIKey: DTTCWHFSSJMYLJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in mouse L929 cells by patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.49, ALogP 4.46, HBA 6, HBD 2, PSA 106.68, QED 0.41
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC(C(F)(F)F)CC2)cc1
InChIKey: JPWFJLKCHAONCJ-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 541.52, ALogP 5.56, HBA 3, HBD 0, PSA 43.86, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: HIALMOPETFJDKR-VZWAHKEYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 4489.09
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3cccs3)nn2)CC1
InChIKey: PYLRZPODNBGTAF-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.03, ALogP 2.94, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1
InChIKey: AQNHFPLRGAUVIP-LJQANCHMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 401.53, ALogP 3.92, HBA 6, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: KYBGEYBWDDUHRS-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 348.88, ALogP 2.57, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): CCCCc1nnc2sc(-c3cccc(OC)c3)nn12
InChIKey: RZJWYZVUCNUUIW-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.38, ALogP 3.2, HBA 6, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)CN(c1ccc2ocnc2c1)CO3
InChIKey: RCQPASFNIKBWAS-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 428.4, ALogP 3.68, HBA 8, HBD 2, PSA 113.1, QED 0.42
Compound (SMILES): CCC(CO)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIKey: JJVNTPVKPJMUOA-UHFFFAOYSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.34, ALogP 3.98, HBA 3, HBD 2, PSA 73.4, QED 0.76
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1
InChIKey: FSSNGDXVXVGWMD-HSZRJFAPSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 459.51, ALogP 2.17, HBA 10, HBD 1, PSA 141.74, QED 0.44
Compound (SMILES): COC(=O)[C@H](NC(=O)COCCOCCOCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
InChIKey: MVGCPIGVTXRNLD-UUWRZZSWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 740.85, ALogP 3.47, HBA 13, HBD 4, PSA 191.15, QED 0.1
Compound (SMILES): Cc1cc(-c2c[nH]c(C(N)=O)c2C)ccn1
InChIKey: GBEUJGXZRJILPH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 215.26, ALogP 1.79, HBA 2, HBD 2, PSA 71.77, QED 0.8
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2cc(OCCN4CCOCC4)ccc2n3Cc2ccc(C(=O)NO)cc2)C1=O.Cl
InChIKey: ACFPHWYKTQAYSL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 533.59, ALogP 2.01, HBA 8, HBD 2, PSA 116.58, QED 0.35
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(Cl)cc1Cl
InChIKey: DZEGOFZJGREHGY-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 413.35, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CC(C)N(C)C(C)C5)cc4OC)nc32)c1
InChIKey: PRYBDIYFEXNDDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 553.67, ALogP 4.49, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): Cn1nnc2c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)ncn2c1=O
InChIKey: MAXVDLFMMNGPFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 363.36, ALogP -1.6, HBA 9, HBD 2, PSA 154.34, QED 0.57
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCC(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: PXJFLZFCYWEHHY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.89, ALogP 4.26, HBA 3, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): Cc1cc(Nc2ccccc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: RPUPMJSUYBHUSL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.47, ALogP 4.34, HBA 7, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIKey: PMBRGAZGZJVDCD-UHFFFAOYSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 586.7, ALogP 7.3, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): Nc1ncnn2c(-c3ccnc(N4CCN(C5COC5)CC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: NICDXIDBVZCYOJ-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 incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 501.6, ALogP 2.11, HBA 11, HBD 1, PSA 111.86, QED 0.44
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(OCCOCCCC)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: NZXLYJCCGPQASZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.59, ALogP 5.49, HBA 7, HBD 1, PSA 75.61, QED 0.25
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)C4CCCCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: YWHUSKOJKHSUQL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.63, ALogP 5.91, HBA 7, HBD 2, PSA 119.51, QED 0.27
Compound (SMILES): O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2OC1C(F)(F)F
InChIKey: KTDHBIYFIPOXLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 449.11, ALogP 5.9, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)NC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HOZFGQUOCRRUKU-PUHDZGQXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 554.11, ALogP 2.82, HBA 8, HBD 5, PSA 128.48, QED 0.27
Compound (SMILES): CC(C)C[C@@H](c1nc2ccc(C(=O)O)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: AQEZFRCRZSZRGF-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 512.57, ALogP 5.62, HBA 6, HBD 1, PSA 104.97, QED 0.31
Compound (SMILES): C=C(C)C[C@@](O)([C@@H](Nc1cccc2c(=O)[nH]ccc12)c1cc(Br)ccc1O)C(F)(F)F
InChIKey: MWATWPNPJNMBOV-PZJWPPBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human glucocorticoid receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.31, ALogP 5.41, HBA 4, HBD 4, PSA 85.35, QED 0.34
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC=C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NLFJMIKQKSDHHL-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1475.76
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(CNC(=N)N)cc2)cc2sccc21
InChIKey: GUOUIKZMUUILTC-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 [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 433.54, ALogP 4.05, HBA 5, HBD 4, PSA 105.16, QED 0.26
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: UBNALVFYIVTRNC-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 583.63, ALogP 3.76, HBA 10, HBD 3, PSA 164.22, QED 0.26
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccncc2)cc2sccc21
InChIKey: OSABRUCAZLZRPN-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 [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 4.47, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C(C)=O)CC1
InChIKey: PCBQYEOJXRGLFI-UHFFFAOYSA-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.46, ALogP 4.44, HBA 4, HBD 1, PSA 82.71, QED 0.63
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccnc1
InChIKey: RHEQTDVPLWMMGR-CMDGGOBGSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CCc1ccc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c2c1
InChIKey: WGEIUFAXAYSZJB-SHTZXODSSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 298.43, ALogP 3.48, HBA 4, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): O/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCCc3cccnc3)cc12
InChIKey: RBOGQPFUPOSUGQ-SZXQPVLSSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.45, ALogP 4.44, HBA 7, HBD 1, PSA 85.15, QED 0.25
Compound (SMILES): CC(=O)N1CCCN(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1C(=O)NO
InChIKey: QIKKZDBLKQLYHX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.59, ALogP 2.24, HBA 7, HBD 2, PSA 129.14, QED 0.38
Compound (SMILES): C[C@H]1CN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: QBZJCJNDEWAZNF-NSHDSACASA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 444.42, ALogP 3.4, HBA 7, HBD 1, PSA 109.54, QED 0.65
Compound (SMILES): COc1ccccc1-n1nc2c(=O)[nH]c(-c3ccccc3)cn2c1=O
InChIKey: HDQRLZWBWVTMAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): CCN1CCN(NC(=S)SCC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIKey: OPEYBJDSVAHVTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1
Measurement: IC50 = 0.677 nM (pChEMBL 9.170000076293945)
Descriptors: MW 396.54, ALogP 1.19, HBA 7, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): Cn1cnc2ccc(-c3ccncc3/C=C/C(=O)Nc3ccc(CN4CCOCC4)cc3)cc21
InChIKey: QOZPYXBSOMOOTN-WEVVVXLNSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 1, PSA 72.28, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@H]2CCCN(O)C2)cc1F
InChIKey: FZDOVQNLWUMDQE-JTQLQIEISA-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 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.92, ALogP 3.25, HBA 7, HBD 3, PSA 94.56, QED 0.66
Compound (SMILES): COC(=O)c1cccc(-n2[se]c3ccccc3c2=O)c1
InChIKey: GLFQWYGPMPBUKG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate incubated for 15 to 60 mins by absorption based analysis
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 332.22
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIKey: PMPLXPJAASTSAN-ZTOMLWHTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 458.6, ALogP 6.33, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): COC(=O)CCCCNC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: BSWCQPIGWMZARD-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 506.61, ALogP 4.06, HBA 8, HBD 2, PSA 118.45, QED 0.31
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@@]21COC(N)=N1
InChIKey: FQJNFWHRRHDNQF-OYDLWJJNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.93, ALogP 4.55, HBA 5, HBD 1, PSA 80.63, QED 0.77
Compound (SMILES): OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1
InChIKey: KRQCUYXETWACBK-OWOJBTEDSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 290.51
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: KPKNIIFOKFXOOO-WSDLNYQXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 480.53, ALogP 4.69, HBA 10, HBD 2, PSA 135.55, QED 0.15
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(S(=O)(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: RHVGGGVCGMQTKZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.54, ALogP 2.82, HBA 6, HBD 1, PSA 96.77, QED 0.69
Compound (SMILES): CCOC(Cc1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIKey: FOOAUPXVHNXVBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4N fused human PPARalpha LBD expressed in HEK293 cells co-expressing TK-MH100x4-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 392.45, ALogP 5.09, HBA 4, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
InChIKey: JQXOTVCGXKHZQC-GCEKWALZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to non-phosphorylated full length N-terminal His6-tagged/SUMO-fused ERK2 (1 to 360 residues) (unknown origin) by isothermal titration method
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1304.64
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: VLHRNMSUNLFBOW-VZNYXHRGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CCCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: VGMCTSRWJUZYSB-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.53, ALogP 5.73, HBA 4, HBD 1, PSA 54.04, QED 0.55
Compound (SMILES): COc1cc(Br)c(C[C@@H]2C[C@H]2C(=O)O)cc1OC
InChIKey: INVIZPYOHVPWLS-VXNVDRBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.16, ALogP 2.73, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1
InChIKey: MNLHFGXIUJNDAF-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 432.36, ALogP 4.39, HBA 6, HBD 2, PSA 90.29, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: XFXATYSAYODEDD-XIJWKTHWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1035.22
Compound (SMILES): COc1ccc(CNc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2)cn1
InChIKey: BFNKHJQEFAZUDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 419.92, ALogP 5.02, HBA 6, HBD 1, PSA 64.34, QED 0.46
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccccc2)NC(=O)[C@@H](CCC(=O)NC2CC2)NC3=O)c1
InChIKey: TWSSFDLZBKLERE-RUZDIDTESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 585.66, ALogP 3.81, HBA 7, HBD 4, PSA 138.1, QED 0.25
Compound (SMILES): N#Cc1cccc2c(-c3ccnc(N)n3)c[nH]c12
InChIKey: LPPPZXSRJDORKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 235.25, ALogP 2.08, HBA 4, HBD 2, PSA 91.38, QED 0.68
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc2c(c1)[nH]c1ccccc12
InChIKey: QKDZZWJEUUEDPE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.45, ALogP 6.32, HBA 4, HBD 2, PSA 60.6, QED 0.29
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2s1
InChIKey: IDHGWDJLPAEGIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.95, ALogP 4.86, HBA 6, HBD 1, PSA 89.26, QED 0.45
Compound (SMILES): O=CN(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)NCCC(=O)N[C@@H]1CCCN(O)C1=O
InChIKey: SHCDDOATCRSWRH-ZRNYENFQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human LCL-derived 20S proteasome using Suc-LLVY-AMC as substrate preincubated with enzyme followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 635.63, ALogP -2.87, HBA 12, HBD 8, PSA 259.53, QED 0.05
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(C(=O)O)cc1)NO
InChIKey: BMBLJZPZNKFHKK-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 288.28, ALogP -0.44, HBA 5, HBD 4, PSA 132.8, QED 0.41
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C(C)(C)N1.Cl
InChIKey: QPCWMRGOOHLKHP-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 assessed as decrease in peak tail current amplitude by path clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.94, ALogP 4.3, HBA 4, HBD 4, PSA 96.25, QED 0.61
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)NCCCO
InChIKey: ZUHDQBIGOBSRMK-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of rilpivirine-resistant HIV1 NL4-3 reverse transcriptase E138K mutant infected in human TZM-b1 cells after 2 days by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 481.56, ALogP 4.94, HBA 7, HBD 4, PSA 144.19, QED 0.19
Compound (SMILES): O=C1NCCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc21
InChIKey: OBARSIUPMNRNMU-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.55, ALogP 4.84, HBA 5, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): Cc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: PTDNVAJERZETFB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 257.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 294.42, ALogP 4.16, HBA 3, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2c1
InChIKey: KKAHSLRWILYLJP-KPKJPENVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.59, ALogP 3.66, HBA 10, HBD 2, PSA 142.39, QED 0.13
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccc(F)cc1)CC(=O)N2
InChIKey: NXVSAODSLDRWDB-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.38, ALogP 2.59, HBA 7, HBD 2, PSA 110.61, QED 0.55
Compound (SMILES): N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccco2)on1
InChIKey: WVBRHURLBBGRON-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 340.73, ALogP 3.76, HBA 7, HBD 1, PSA 104.42, QED 0.43
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCC4CCCC4)ccc31)OCO2
InChIKey: GLACAXDCNXOWGM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 607.67, ALogP 5.38, HBA 9, HBD 2, PSA 141.45, QED 0.21
Compound (SMILES): Cn1c(=O)n(Cc2cc(O)c(Cl)cc2Cl)c2ccccc21
InChIKey: KGRKNWWLCTXQOC-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 323.18, ALogP 3.4, HBA 4, HBD 1, PSA 47.16, QED 0.79
Compound (SMILES): COc1ccc2c(Cc3ccc(C(=O)O)o3)c(-c3ccccc3)nn2c1
InChIKey: RATOLSUFBLQHQN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.36, ALogP 3.89, HBA 5, HBD 1, PSA 76.97, QED 0.59
Compound (SMILES): CC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DIQJJEOAZURXOK-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 303.23, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCOCC3)nc2cc1F
InChIKey: IDIINUBNFFMMFE-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.45, ALogP 2.12, HBA 7, HBD 1, PSA 62.75, QED 0.88
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: QZALZUKNHUMTSV-TYNNKJBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 524.57, ALogP 7.12, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCCC2)cc1O
InChIKey: ARUJUUKZCRIUCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.42, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(Oc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)ncc1Cl
InChIKey: MEBNSHLRTNCJFF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 235.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 592.99, ALogP 6.03, HBA 8, HBD 4, PSA 134.34, QED 0.19
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)S1
InChIKey: NIOMYXUIQUUSCN-MFOYZWKCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 402.4, ALogP 5.03, HBA 4, HBD 1, PSA 51.1, QED 0.63
Compound (SMILES): O=C(CCCCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12)NO
InChIKey: RVUUFOWZDSWUQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His-tagged BRD4 bromodomain 1 (49 to 170 residues) expressed in Escherichia coli using biotinylated peptide containing acetylated lysine as substrate pretreated for 15 mins followed by substrate addition after 1 hr by TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.4, ALogP 2.05, HBA 7, HBD 4, PSA 142.12, QED 0.25
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: NDNXUVMUMGSZKO-ACHIHNKUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 721.27, ALogP 4.3, HBA 5, HBD 4, PSA 139.95, QED 0.21
Compound (SMILES): CCOc1cc(CN2CC3(CC([C@H]4CC[C@H](C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: APRZSOBLBFMURG-AQYVVDRMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 510.61, ALogP 5.51, HBA 6, HBD 1, PSA 80.59, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=[Se])NC(=O)c1ccccc1
InChIKey: SOLWNEMSYOQSOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.3
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2cn[nH]c2)ccc1OCc1ccc(F)cc1
InChIKey: VXRUKZJWPAUYCR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.4, ALogP 4.44, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): COc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1C.[Na+]
InChIKey: QHABVZCKELFDNR-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 438.46, ALogP 3.35, HBA 7, HBD 3, PSA 135.79, QED 0.33
Compound (SMILES): COCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@@H]3[C@@H](CC[C@]4(O)C2)[C@@]2(O)CC[C@H](C#N)[C@@]2(C)C[C@H]3OCOC)O[C@H]1C
InChIKey: CAFVLDMLBXOGKL-YPRSVCICSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 695.85, ALogP 3.38, HBA 13, HBD 2, PSA 156.55, QED 0.28
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)[C@H](C)c3ccccc3)[C@H](C)c3ccccc3)[C@H](C)c3ccccc3)[C@H](C)c3ccccc3)[C@H](C)c3ccccc3)[C@H](C)c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: KDRDLRXNWMLMGT-YCICGXTQSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 2263.02
Compound (SMILES): C[C@@]1(/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H](OC(N)=O)CC[C@@]2(C)[C@@H]3C(=O)OC[C@H]3CC[C@H]12
InChIKey: OCVJIWVLYSINCQ-ILWLSIOUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.56, ALogP 5.37, HBA 5, HBD 1, PSA 91.51, QED 0.6
Compound (SMILES): CC(C)CCCCCOC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: APOHFDLELFKYGJ-MQYJNFRYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.71, ALogP 8.42, HBA 3, HBD 1, PSA 46.53, QED 0.2
Compound (SMILES): BrCCCc1nc(-c2ccc(Br)cc2)no1
InChIKey: GHZGRBKDNTXEEQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 catalytic domain (43 to 356 residues) deacetylase activity expressed in Escherichia coli using alpha-tubulin-acetylLys40 peptide as substrate after 45 mins in presence of NAD+ by pNCA/GDH-based microplate spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 346.02, ALogP 3.83, HBA 3, HBD 0, PSA 38.92, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CPODLQHVMNTYQU-ROOABVRGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 985.11, ALogP -4.03, HBA 13, HBD 12, PSA 402.61, QED 0.08
Compound (SMILES): C[C@]1(O)CCN(c2nc(N3CCN(CCO)CC3)cc(C(F)(F)F)c2C#N)C1
InChIKey: WPDFRVRQLSZPIL-KRWDZBQOSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 399.42, ALogP 1.05, HBA 7, HBD 2, PSA 86.86, QED 0.78
Compound (SMILES): CCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: RCWUUMJJJVFQSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 373.5, ALogP 3, HBA 7, HBD 1, PSA 62.75, QED 0.8