lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(/c1ncc[nH]1)c1ccc(F)cc1F
InChIKey: OSRLMWDIHJMHCE-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 486.48, ALogP 4.06, HBA 4, HBD 4, PSA 107.11, QED 0.31
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(Sc5cccc(O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: PXUMMGKMGNAKQB-KRWDZBQOSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 509.6, ALogP 5.09, HBA 9, HBD 3, PSA 113.13, QED 0.29
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1cc(Cl)c([N+](=O)[O-])cc12
InChIKey: WKRDIQCPGBGJRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 801.2 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.74, ALogP 4, HBA 6, HBD 0, PSA 91.17, QED 0.31
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2Cl)c1C#N
InChIKey: OESRAUZZSUXVPD-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.22, ALogP 5.6, HBA 3, HBD 0, PSA 45.91, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@@H](OC)Cc1ccccc13)CC2
InChIKey: DHSJPRODTDDOQJ-XSEHGGBNSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.55, ALogP 4.45, HBA 5, HBD 0, PSA 40.16, QED 0.73
Compound (SMILES): CCN1CCC2c3c([nH]c(=O)n(O)c3=O)SC2C1.Cl
InChIKey: HGYDZYSBTBZQPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 269.33, ALogP 0.06, HBA 6, HBD 2, PSA 78.33, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)[C@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: ZAJAKOFLUHRSSR-MRXNPFEDSA-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 328.5 nM (pChEMBL 6.480000019073486)
Descriptors: MW 480.02, ALogP 3.89, HBA 7, HBD 3, PSA 127.07, QED 0.44
Compound (SMILES): CC1(OC(=O)N2C[C@H]3COC[C@@H](C2)[C@@H]3Oc2ncnc(Nc3ccccc3F)c2F)CC1
InChIKey: DNNPVQHPNDYMNP-UOIKSKOESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.45, ALogP 3.51, HBA 7, HBD 1, PSA 85.81, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1OC
InChIKey: HDMGQLXNTODMRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 624.79, ALogP 5.87, HBA 11, HBD 1, PSA 117.71, QED 0.1
Compound (SMILES): COCC1(CNC(=O)c2ccc(-n3ncc(-c4ccnc(OC)c4)c3O)nc2)CCCC1
InChIKey: PCQLSNCSPUWJET-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition Assay: The IC50 values for the PHD2 enzyme (residues 181-417) were determined by mixing increasing amounts of inhibitor with a fixed amount of enzyme (5 nM, final concentration) and Biotin labeled peptide (Biotin-Asp-Leu-Glu-Met-Leu-Ala-Pro-Tyr-Ile-Pro-Met-Asp-Asp-Asp-Phe-Gln-Leu, 1 uM final concentration) and 2-Oxyglutarate (2 uM final concentration) in 50 mM HEPES, 50 mM KCl, 0.5 mM TCEP, 2 uM FeCl2, 0.1 mg/ml BSA, at pH 7.3. The reaction was conducted by pre-incubating the enzyme in the presence of inhibitor for 60 min at room temperature. The activity of the free enzyme was measured by adding the peptide, the 2-Oxoglutarate (see above for final concentrations), and Ascorbic Acid (1 mM final concentration). The enzymatic activity was quenched after 60 min by adding an excess of a tight binding inhibitor to the assay mixture. The amount of product released was measured by using a LC/MS system (Agilent HPLC with Applied Biosystems API3000 Mass Spectrometer).
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.5, ALogP 2.98, HBA 8, HBD 2, PSA 111.39, QED 0.56
Compound (SMILES): CCOc1ncc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1Cl
InChIKey: YMDYEFKZTAVQBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to His-zz-tagged RORgammat (unknown origin) after 45 mins by MS reporter assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 382.87, ALogP 3.11, HBA 5, HBD 1, PSA 85.36, QED 0.79
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CNc3nc4[nH]ccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: YUVMJRIJBCBXPY-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.5, ALogP 2.76, HBA 6, HBD 5, PSA 144.91, QED 0.26
Compound (SMILES): COc1ccc(CCN(C)CCCN(c2ccccc2)c2ccccc2)cc1OC
InChIKey: QQBDNTGXQNFREN-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 404.55, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.43
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)O[C@@H]4CCOC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: NSBMOBCODBRKCU-DUIJLHMGSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.74, ALogP 5.15, HBA 5, HBD 3, PSA 88.02, QED 0.46
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C4CCCC4)CC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: UWQDQJYKDSZZSQ-XIFFEERXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 619.77, ALogP 7, HBA 6, HBD 0, PSA 87.98, QED 0.2
Compound (SMILES): NCCCCN(Cc1ccc2ccccc2n1)C[C@H]1Cc2ccccc2CN1
InChIKey: MESBLDGGOJIGJO-HSZRJFAPSA-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 SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 5751 nM (pChEMBL 5.239999771118164)
Descriptors: MW 374.53, ALogP 3.49, HBA 4, HBD 2, PSA 54.18, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: XLJBQXZXIWSYHO-FSWQITBWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using GKPILFFRLK(DNP)-D-RNH2) labeled MCA as substrate preincubated for 10 mins followed by substrate addition measured after 1 to 2 hrs by fluorometric method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 846.08, ALogP 2.51, HBA 11, HBD 5, PSA 220.98, QED 0.1
Compound (SMILES): CCN(c1cc2oc(Cl)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HIIQVPLDPORYGF-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 487.98, ALogP 4.34, HBA 6, HBD 2, PSA 96.8, QED 0.51
Compound (SMILES): O=C(NC1(CO)CCCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: FHKXFBYBXVWHFJ-RYUDHWBXSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 355.4, ALogP 0.6, HBA 6, HBD 2, PSA 106.98, QED 0.62
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC(F)(F)CO)c2cnccc12
InChIKey: FXTQQQUWAMRVAE-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.87, ALogP 2.51, HBA 8, HBD 1, PSA 102.9, QED 0.48
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: MBHNBKSHMAGKFF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.11, ALogP 3.42, HBA 6, HBD 1, PSA 81.18, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCn1cnc3cc(OC)c(OC)cc3c1=O)CC2
InChIKey: DVGDOMJKDNYFON-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.51, ALogP 2.88, HBA 8, HBD 0, PSA 75.05, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(C)cc1
InChIKey: VLNQOODSGKFRIF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 507.55, ALogP 4.69, HBA 7, HBD 3, PSA 126.07, QED 0.17
Compound (SMILES): CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(O)CC2
InChIKey: LVSYXHXWHDMBGO-ZKGIKYJASA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 605.74, ALogP 2.93, HBA 8, HBD 4, PSA 149.96, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4ccc5c(=O)nc[nH]c5c4)cc3)CCC2)cc1Cl
InChIKey: DXEWSKPRNSBDQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 486.96, ALogP 5.3, HBA 4, HBD 3, PSA 103.95, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc([Se][Se]c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HSNPAACMOXRSQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1522.7 nM (pChEMBL 5.820000171661377)
Descriptors: MW 470.29
Compound (SMILES): CC(C)N(C)CCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
InChIKey: HPURZZOPLJWEKA-IIZANFQQSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells after 30 mins by 3-FAM labelled fluorescence polarization assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 567.82, ALogP 3.64, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): CC(C)(O)CCCC1(C)CCc2c(cc3c(c2O)C(=O)[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)O1
InChIKey: XMDAPSLOCAIMAG-YGHPRADISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.51, ALogP 3.51, HBA 8, HBD 5, PSA 136.68, QED 0.43
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)cc1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YOEVWKXALCLQIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 359.21, ALogP 4.37, HBA 3, HBD 2, PSA 75.95, QED 0.68
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4ccccc4C#N)n(C)c3c2)cc(C)c1N.Cl.Cl
InChIKey: LYFCIRZIUOKYDQ-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 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 398.47, ALogP 5.02, HBA 6, HBD 1, PSA 86.09, QED 0.48
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4N(C)C)ccn3)c(F)c2)CC1
InChIKey: JHBPWYOITZVKAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 597.76, ALogP 3.51, HBA 9, HBD 1, PSA 94.14, QED 0.4
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: OQJMIPYHRMQITD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.9, ALogP 3.67, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)[C@H](C)N)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BLLWLBULZYSIAH-NSHDSACASA-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 417.52, ALogP 2.6, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccc(-c3cccs3)s2)cc(C(F)(F)F)c1
InChIKey: RBKQHDPHYQYDQR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant human N-terminal GST-His6-fused erbB4 expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counting method
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 511.59, ALogP 6.82, HBA 4, HBD 1, PSA 46.17, QED 0.28
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3c(OC)cccc3n2)cc1
InChIKey: ULCOURPOWKMCRY-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 420.55, ALogP 5.56, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): CC#CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: SYXVSYLKIVCGJW-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 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 288.23
Compound (SMILES): CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)C
InChIKey: HPUKBGYQQFKRJY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.43, ALogP 2.7, HBA 7, HBD 1, PSA 99.58, QED 0.69
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)nc21
InChIKey: SVZOKVCQNVFKPF-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.82, ALogP 4.83, HBA 6, HBD 1, PSA 86.47, QED 0.47
Compound (SMILES): O=C(O)C1CCCN(CCC#Cc2cccc(N=Nc3cccc4ccccc34)c2)C1
InChIKey: KAZIDTOHSJUEBD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1cc(C(=O)NC(C)C)c[n+]2C.[I-]
InChIKey: BSHWVSLXJYZGSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 2.25, HBA 3, HBD 1, PSA 62.52, QED 0.87
Compound (SMILES): O=C(NCCCN1Cc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: KVQVOBYCDUZJSF-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 314.82, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)cn1
InChIKey: RVQNBNHAOAILOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): COc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(C5CCC(C(=O)O)CC5)C4=O)ccc32)c(C(F)(F)F)c1
InChIKey: JBAHZIVLNSWMTO-KSEXSDGBSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 559.57, ALogP 5.79, HBA 7, HBD 1, PSA 101.73, QED 0.38
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3CC(C)C)s2)cc1
InChIKey: JCEZUYLHQPJLPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 546.71, ALogP 6.21, HBA 6, HBD 1, PSA 93.2, QED 0.24
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)C3O)c1
InChIKey: MXUSGDMIHGLCNC-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.33, ALogP 3.71, HBA 5, HBD 1, PSA 87.39, QED 0.76
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]cc(CN3CCOCC3)c2c1)c1ccccc1
InChIKey: YZPAYBXQYKHQFQ-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 241.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 508.58, ALogP 4.72, HBA 6, HBD 3, PSA 95.69, QED 0.26
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(F)c3F)cc21
InChIKey: JXNNRUVERHNPNG-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.38, ALogP 4.92, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): O=C(O)c1ccc2cc(-c3n[nH]c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)n3)ccc2c1
InChIKey: NMFYLVHJQQLQJL-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-b assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of AMP and glycogen by spectrophotometric method
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.38, ALogP -0.16, HBA 8, HBD 6, PSA 169.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](Cc2ccccc2)C1
InChIKey: JJZIVRAYCISPKI-KRWDZBQOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1431.9 nM (pChEMBL 5.840000152587891)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCN2CCOCC2)C(C)C(=O)N3C)cc1
InChIKey: UEHHJZLMJXSPFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 458.58, ALogP 2.3, HBA 6, HBD 1, PSA 82.19, QED 0.72
Compound (SMILES): N=c1[nH]c(=O)[nH]c2c1cnn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: XGBQWTNNJKUZID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by CDKN2A antibody-based spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 306.31, ALogP -0.83, HBA 6, HBD 4, PSA 150.48, QED 0.49
Compound (SMILES): CCC(C)N1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4OC)ccn3)cc2)CC1
InChIKey: FSMIAKHLNZRKKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.38
Compound (SMILES): O=C1C=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21
InChIKey: IPPALZLPTLYCDR-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of NQO1 activity in human KBVIN cells incubated for 24 hrs measured every 20 secs for 5 mins
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 317.35, ALogP 2.66, HBA 4, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): O=C(c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2c(Cl)cccc2Cl)CC3)cc1)N1CCCCC1
InChIKey: DPFYOONUVWGFSO-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 519.45, ALogP 4.76, HBA 4, HBD 1, PSA 86.37, QED 0.54
Compound (SMILES): CO[C@H]1O[C@H](CS(=O)(=O)CCCN)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SDZICGGRAFKAKY-SPFKKGSWSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of recombinant full length human G6PD expressed in Escherichia coli HB351 using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis
Measurement: Ki = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.35, ALogP -2.8, HBA 8, HBD 4, PSA 139.31, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(Oc3cccc(O)c3)c2)cc1
InChIKey: HPAXFWPMPRBGDD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C(=O)[C@]3(O)[C@@H]2C1
InChIKey: QNVFCCSSSKMUIH-IQYDIXLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 474.73, ALogP 5.51, HBA 4, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): Clc1ccccc1C[n+]1cccc(Cn2c3c(c4ccccc42)CCCC3)c1.[Cl-]
InChIKey: MNPCISANXAELGQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 387.93, ALogP 5.56, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)C1CCCC1
InChIKey: PCYVRFDTEIZRCS-ROMUQHLUSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1183.5
Compound (SMILES): COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(OC)cc1
InChIKey: PXPWEDKAJHXDST-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 509.52, ALogP 4, HBA 8, HBD 3, PSA 135.3, QED 0.18
Compound (SMILES): c1ccc(Cc2cc3c(s2)CCN2Cc4ccccc4CC32)cc1
InChIKey: SQJVKGLOFIISGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 331.48, ALogP 4.99, HBA 2, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: QJHMREZWKKASBI-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 443.55, ALogP 4.31, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2Cl)cc1
InChIKey: BQPWALNBTMBIJR-RBBKRZOGSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 458.37, ALogP 6, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)o1
InChIKey: ZFPTUUGWUFAHTF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cc1
InChIKey: UVUXWUYEHXADCJ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)cc3)cc21
InChIKey: ROYGPAWRTBPLER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.84, ALogP 5.3, HBA 5, HBD 1, PSA 73.58, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)cs2)cc1
InChIKey: BSWTVIGVYJRYAZ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.95, ALogP 5.04, HBA 4, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): Cc1cc(F)cnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIKey: JGUIJYGWFILSMA-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 SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.49, ALogP 2.78, HBA 4, HBD 2, PSA 54.18, QED 0.71
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(C#N)c5)c4)s3)ccc2C1=O
InChIKey: CGTANUWQLCIFGY-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 486.58, ALogP 4.74, HBA 6, HBD 1, PSA 103.16, QED 0.44
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ccccc2)CC1
InChIKey: CKYHVZDCEUOXAY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 460.48, ALogP 3.75, HBA 4, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3C)N(C)S(=O)(=O)c3ccccc3-4)cc2)cc1
InChIKey: UOIDFTJHTAJVGH-JVWAILMASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.65, ALogP 4.62, HBA 6, HBD 2, PSA 91.62, QED 0.23
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc(OC)c3)nc3ccccc23)c1
InChIKey: NQCVYTWHAXYWQY-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 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): CCCCCCCCCC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: QOKNAEFXRCKIQT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake after 25 mins by flow cytometric analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 363.89, ALogP 5.1, HBA 5, HBD 0, PSA 57.01, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCN(O)C(N)=O)nn2-c2ccc(Br)cc2)cc1
InChIKey: HWKYDSTYDOMPPO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 512.41, ALogP 2.96, HBA 8, HBD 2, PSA 131.41, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(Nc3ccc(O)c([N+](=O)[O-])c3)c3ccccc3n2)c1
InChIKey: ZMTKSODLOVKRRC-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.35, ALogP 4.56, HBA 8, HBD 2, PSA 144.32, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2cc(F)cc(Cl)c2)c([N+](=O)[O-])c1
InChIKey: XNYLCEHOIRWVTL-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 359.77, ALogP 3.04, HBA 5, HBD 2, PSA 101.34, QED 0.63
Compound (SMILES): C=CCC/C(C)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: UBAQMFQUACCLDA-BOPFTXTBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.39, ALogP 4.47, HBA 6, HBD 1, PSA 80.42, QED 0.35
Compound (SMILES): c1ccc(-c2nc(CN3CCCN(c4nccs4)CC3)co2)cc1
InChIKey: UHAMUBGOQVPGGQ-UHFFFAOYSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.45, ALogP 3.51, HBA 6, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Cc1cccc(-c2cc(=O)oc3c(C)c(O)ccc23)c1
InChIKey: MMZAZVLKHUIYSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCCCC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: QPPMMEVJOAYDNF-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 564.73, ALogP 4.92, HBA 7, HBD 2, PSA 100.04, QED 0.36
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H]2CCCN2)c1.Cl.Cl
InChIKey: VFWZUEHZTBFYTG-UTLKBRERSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 1.14, HBA 3, HBD 4, PSA 77.01, QED 0.48
Compound (SMILES): O=C(O)CCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: CSLBPMDUHJAOJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from membrane bound human CB2 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.46, ALogP 5.86, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC(C)c1cc(C(=O)NCC(=O)Nc2cccc(Nc3ncc(Cl)c(Nc4cc(S(=O)(=O)C(C)C)nn4C)n3)c2)c(O)cc1O
InChIKey: LQGWRMTVLGIDGW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 657.15, ALogP 4.44, HBA 12, HBD 6, PSA 200.46, QED 0.13
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: AYMGZLUKTNXEMY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 914.49, ALogP 5.7, HBA 14, HBD 5, PSA 221.13, QED 0.07
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: GPURPDIEDCPRPM-COBFLCELSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.57, ALogP 5.88, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): Cc1ccc(COc2cccc(C=O)c2)cc1
InChIKey: RALZJSWDPJNFQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 226.28, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): CCNC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SCC
InChIKey: LMUAAFWXXHYLRA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 366.49, ALogP 4.68, HBA 4, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)Nc2ccc(N3CCOCC3=O)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HDGLBPNUYTXQFU-QZNHQXDQSA-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 458.56, ALogP 1.72, HBA 6, HBD 3, PSA 122.99, QED 0.55
Compound (SMILES): NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: AVDZDFIOJPXTKO-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 498.52, ALogP 3.93, HBA 6, HBD 2, PSA 107.72, QED 0.63
Compound (SMILES): C/C=C(/C)C(=O)OC[C@@]12[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)C[C@@H]2O
InChIKey: KIXQJCXSJNSGDC-AUBQSUGRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 11080 nM (pChEMBL 4.960000038146973)
Descriptors: MW 572.83, ALogP 5.57, HBA 6, HBD 4, PSA 107.22, QED 0.2
Compound (SMILES): O=C(O)[C@H]1CCC[C@H]1c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: OMNRWEFLMCCZQX-SFYZADRCSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 304.37, ALogP 2.44, HBA 4, HBD 2, PSA 83.05, QED 0.89
Compound (SMILES): FC(F)(F)c1nc2c(-c3ccccc3)cccc2c(Cl)c1-c1ccccc1
InChIKey: LGTJZLYRPABBJP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.8, ALogP 7.24, HBA 1, HBD 0, PSA 12.89, QED 0.36
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)c(Br)[nH]c2c1=O
InChIKey: AUTKXTSUSCGAOQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 524.19, ALogP 3.24, HBA 6, HBD 2, PSA 103.73, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SC(C)C
InChIKey: JKVKTMMKELVHET-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.5, ALogP 5.49, HBA 5, HBD 0, PSA 48.42, QED 0.4
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)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: IMJVRHVYJLKONQ-BJMDGMHDSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1167.38
Compound (SMILES): COc1ccccc1Cn1c(C)nc2c(N3CCNCC3)ccnc21
InChIKey: AGTXDSXXULSBDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 337.43, ALogP 2.21, HBA 6, HBD 1, PSA 55.21, QED 0.79