lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4cccc(O)c43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: IXWWTVSMMIIIFZ-UKBVIRROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cells incubated for 120 mins by radiometric scintillation analysis
Measurement: Ki = 789.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.48, ALogP 2.41, HBA 6, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(-c3cc(O)no3)cc(=O)n(C3CC3)c12
InChIKey: KBRLZXDMPRFYEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 424.48, ALogP 3.46, HBA 7, HBD 2, PSA 97.52, QED 0.67
Compound (SMILES): Cn1c(Sc2cccc(Cl)c2)cc(=O)n(O)c1=O
InChIKey: JWAIONPMFPQRQA-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 284.72, ALogP 1.59, HBA 6, HBD 1, PSA 64.23, QED 0.67
Compound (SMILES): N=C1C(=O)NC(=O)c2cc(-c3ccc(OCCCCNC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)sc21
InChIKey: AHDXRPXCIIWLJG-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of recombinant human PTP4A3
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 519.67, ALogP 4.93, HBA 6, HBD 3, PSA 108.35, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(C(Cn2cccn2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: CDHYHURXJQFALZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 549.49, ALogP 4.41, HBA 6, HBD 2, PSA 101.29, QED 0.41
Compound (SMILES): CCCCC1(c2cc(O)c3cc(C)c(=O)oc3c2)CCCC1
InChIKey: OPLASUFDKNSRCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 300.4, ALogP 4.81, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KPDRCFYNAWYSAS-KJODFAIPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 873.12, ALogP 1.88, HBA 11, HBD 9, PSA 260.21, QED 0.05
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1=Cc2ccccc2OC1
InChIKey: YOSBPMPVIVSNRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 11690 nM (pChEMBL 4.929999828338623)
Descriptors: MW 285.73, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)N2CCc3c(cnn3-c3cccc(F)c3)C2)CC1
InChIKey: APPNXGOPROLJQR-SAABIXHNSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in rat RBL cells assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.5, ALogP 3.41, HBA 4, HBD 2, PSA 70.39, QED 0.83
Compound (SMILES): CCN(CC)CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: OPKQDXUVHBOUIK-XNTDXEJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase by Ellman's method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.53, ALogP 4.47, HBA 5, HBD 1, PSA 53.01, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)c(F)c1)c1ccc(C(=O)Nc2cc(N3CCOCC3)ccn2)cc1
InChIKey: FSLZHWYVXKKRCN-UXHLAJHPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 475.52, ALogP 3.77, HBA 6, HBD 2, PSA 95.92, QED 0.42
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccc(F)c(C(C)(C)O)n1
InChIKey: HLMIHCNZYCTFNP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.52, ALogP 2.75, HBA 9, HBD 3, PSA 109.89, QED 0.42
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: GVBIZPYPVRMOAF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 600.1, ALogP 2.02, HBA 10, HBD 3, PSA 133.88, QED 0.33
Compound (SMILES): Cc1cc2c(NC(=O)CCl)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: UXAJSBSYHFRGQK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 258.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 489.77
Compound (SMILES): O=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(F)cc1
InChIKey: NOGAQMXVCIAEMO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 383.43, ALogP 5.49, HBA 4, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): COCCOc1cc2ncnc(Sc3nnc(C)s3)c2cc1OCCOC
InChIKey: NOGUXCOLWWBEDU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 408.51, ALogP 2.99, HBA 10, HBD 0, PSA 88.48, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
InChIKey: BDCZAHVKIKIVAD-ZHTOMRMBSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1509.8
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC[C@H](C)c1ccccc1
InChIKey: IQHAIFKWYGPTRN-LBPRGKRZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.51, ALogP 2.38, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): C[C@](O)(Cn1cnc(Br)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GXJPFOCPCNPJHS-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 417.19, ALogP 2.93, HBA 5, HBD 2, PSA 90.94, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3Cl)n2)cc1
InChIKey: BFVMXAHKAHLBEP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 34.37 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.81, ALogP 5, HBA 5, HBD 3, PSA 78.94, QED 0.54
Compound (SMILES): N#CC1=C(NCc2ccccc2)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O
InChIKey: LKQJVUVPQRRACY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.57, ALogP 6.49, HBA 4, HBD 1, PSA 52.89, QED 0.51
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3cc(Cl)ccc3Cl)cc2c1
InChIKey: VEAJXWNFMLCJMM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 334.2, ALogP 5.16, HBA 1, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): Cc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIKey: YABIQYKRBIJZIP-QFEZKATASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 472.54, ALogP 6.05, HBA 5, HBD 1, PSA 82.06, QED 0.42
Compound (SMILES): COC(=O)CC(C)(C)CC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: WLXKMXANNSZRQM-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 454.4, ALogP 3.07, HBA 6, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: CPRKPQCWJTUWSM-INIZCTEOSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.22, ALogP 3.34, HBA 2, HBD 3, PSA 82.19, QED 0.52
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: VFSGEOUGELPDRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.33, ALogP 5.5, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): COc1ccccc1CNC(=O)CSc1c[nH]c2cc(Br)ccc12
InChIKey: LCFTYIIQOFJNEV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 10010 nM (pChEMBL 5)
Descriptors: MW 405.32, ALogP 4.35, HBA 3, HBD 2, PSA 54.12, QED 0.6
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCC(=O)NC1CCCCC1)(C3)C2
InChIKey: CEUGSHDHZNEORW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 7891.7 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.54, ALogP 4.08, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C(=O)NC[C@H]3CCCN3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: JIPAXKPQJFPECZ-FTJBHMTQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 577.73, ALogP 3.7, HBA 7, HBD 2, PSA 104.6, QED 0.41
Compound (SMILES): CCCOc1ccc([N+](=O)[O-])c(NCCCNC(=S)NCCC(=O)O)c1
InChIKey: BXBZBFMUHVCKOL-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 384.46, ALogP 2.12, HBA 6, HBD 4, PSA 125.76, QED 0.19
Compound (SMILES): Nc1ncc(C(=O)NO)cn1
InChIKey: OEXRLJIEPZXNQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 3064 nM (pChEMBL 5.510000228881836)
Descriptors: MW 154.13, ALogP -0.82, HBA 5, HBD 3, PSA 101.13, QED 0.36
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2cc(-c3ccc(N4CCCC4)cc3)ccc2[nH]1
InChIKey: RCCAEOMFLNUNEI-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.54, ALogP 4.16, HBA 3, HBD 3, PSA 60.16, QED 0.6
Compound (SMILES): COC(=O)N[C@H]1CCC[C@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIKey: UNBVOQXPDWSDET-XVZWFMNBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.109 nM (pChEMBL 9.960000038146973)
Descriptors: MW 736.87, ALogP 6.12, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)[nH]c23)C1
InChIKey: DIDJYPFYHDBXHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 457.47, ALogP 3.31, HBA 5, HBD 2, PSA 105.72, QED 0.45
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)cn1
InChIKey: YZXMNOKIBNXEIT-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 1.37, HBA 6, HBD 1, PSA 89.77, QED 0.78
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCCC1
InChIKey: HMOFOYJGYHPOON-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 531.54, ALogP 3.88, HBA 5, HBD 1, PSA 89.33, QED 0.48
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc(F)c(Cl)c2)ccn1
InChIKey: PVPRNFGCZOMUDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 381.84, ALogP 4.26, HBA 3, HBD 1, PSA 59.22, QED 0.73
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4c3)cc2)C1
InChIKey: QSNAMJCLIIQNPP-RUZDIDTESA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 447.54, ALogP 4.78, HBA 5, HBD 1, PSA 76.52, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: NCYNTHUGFJBOCF-FLCPTSODSA-N
Target: Frizzled-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q08463
Assay: Antagonist activity at Wnt3a-stimulated rat frizzled-1 expressed in human HEK293superTOP flash cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2567.91
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3oc2=O)c1
InChIKey: LQWQODSFANGQBN-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 556.64, ALogP 6.29, HBA 6, HBD 3, PSA 125.71, QED 0.19
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)[C@H]1[C@@H]2CN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)C[C@@H]21
InChIKey: SAVNUTZAHAFDQO-HZOYKTJASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.52, ALogP 0.7, HBA 7, HBD 1, PSA 92.07, QED 0.76
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: SNSHWVBULOTYEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.5, ALogP 3.74, HBA 9, HBD 0, PSA 90.17, QED 0.42
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)c3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIKey: DTPWNCFCVLJKIS-ZADIZFFCSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 31.28 nM (pChEMBL 7.5)
Descriptors: MW 582.68, ALogP -0.52, HBA 12, HBD 5, PSA 207.99, QED 0.19
Compound (SMILES): O=C(c1ccc(Sc2cccc(O)c2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: OYMMLPWRTCLPOY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.53, ALogP 4.98, HBA 5, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): CNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N(C)CCN(C)C)n1
InChIKey: RSMFFJZPANDMJP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.59, ALogP 3.22, HBA 8, HBD 3, PSA 98.31, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QEUAUPZATYLEHM-BPXGVECKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Partial agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 830.73, ALogP -0.47, HBA 7, HBD 12, PSA 299.08, QED 0.03
Compound (SMILES): O=C(O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: DDFHPFXSVBIAON-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 269.3, ALogP 2.54, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIKey: UFNURRJEDMUSML-GMXZWJQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 999.2, ALogP 7.08, HBA 15, HBD 5, PSA 215.42, QED 0.05
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CCCNC4=O)CC3)ccc21
InChIKey: MRWUTTXEVGWLFR-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.51, ALogP 3.61, HBA 5, HBD 2, PSA 78.84, QED 0.53
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H]7CCC[C@@H](N(C)C)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIKey: QDQIKOGMHYKXFS-LSSPBLELSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 10.63 nM (pChEMBL 7.96999979019165)
Descriptors: MW 764.93, ALogP 5.68, HBA 9, HBD 3, PSA 158.01, QED 0.2
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: RQKXXCSUAYGIFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.52, ALogP 5.86, HBA 4, HBD 2, PSA 70.83, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc2[nH]c(-c3cnn(C)c3)nc12
InChIKey: LSFGIIFVORRZHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.57, ALogP 5.88, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): CC(C)C1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: OXMNTQYJUROELB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS, 5% glycerol) containing hADAMTS-5 (0.5 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at Room Temperature (Excitation 485 nm, emission 530).
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 392.89, ALogP 2, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): CC1(C)[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)C[C@H]1C(N)=O
InChIKey: NLJJDZMBYLCWHR-HOCLYGCPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.42, ALogP 3.29, HBA 6, HBD 3, PSA 116.72, QED 0.66
Compound (SMILES): COc1cccc2c1CCN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: YTXNHWRLATWZPO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)o4)c4ncnc(N)c34)ccc2o1
InChIKey: NASICKBJKLXWFK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.36, ALogP 1.56, HBA 11, HBD 4, PSA 184.14, QED 0.25
Compound (SMILES): c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CCCC4)CC2)cc1
InChIKey: UZWZBMZTCGYLLF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Displacement of [3H]NMS from rat muscarinic receptor M4 expressed in CHO cell membranes incubated for 3 hrs by radiometric scintillation counting analysis
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.61, ALogP 5.74, HBA 4, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C#N)c1
InChIKey: YDNGCXVICLTJOO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.5, ALogP 3.29, HBA 8, HBD 0, PSA 107.1, QED 0.62
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1Cl
InChIKey: SZBKDKWXMUUFID-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 9660.51 nM (pChEMBL 5.010000228881836)
Descriptors: MW 422.94, ALogP 2.48, HBA 6, HBD 5, PSA 111.2, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3cccc(Cl)c3)cccc21
InChIKey: VELMVRPOZLZKKY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.95, ALogP 4.7, HBA 5, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: PBCOVJOHEGKJME-OWJIYDKWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 466.63, ALogP 4.8, HBA 5, HBD 2, PSA 87.32, QED 0.57
Compound (SMILES): COc1ccc(C2OCC(=CCC/C(C)=C/CC/C(C)=C/CC[C@]3(C)CCc4c(C)c(O)c(CO)c(C)c4O3)CO2)cc1OC
InChIKey: BMCBIFNYGAIKGL-AWVBRANMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 620.83, ALogP 8.51, HBA 7, HBD 2, PSA 86.61, QED 0.22
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@@H](O)[C@@H]1O
InChIKey: AGIKMOLYLSSZIM-VXXKDZQQSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 488.53, ALogP -0.31, HBA 11, HBD 4, PSA 182.55, QED 0.29
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCCCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: LZHNGGOUJMOCJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 550.64, ALogP 6.02, HBA 7, HBD 2, PSA 107.83, QED 0.27
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6C[C@H]7C[C@@H]6CN7)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: XUVVUMSWVNHLDH-UBBCZWIYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 437.55, ALogP 2.82, HBA 7, HBD 1, PSA 71.32, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cnn2c1C
InChIKey: XQQVQQFTYJPMFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 954.5 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.87, ALogP 1.77, HBA 8, HBD 2, PSA 145.75, QED 0.58
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5ccncc5)s4)cnc3c2)cn1
InChIKey: SMRUCMUVDGDVNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.44, ALogP 4.53, HBA 6, HBD 0, PSA 48.01, QED 0.48
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOC[C@@H]4CO)nc32)cn1
InChIKey: IURVWZJAXQBDOE-ZDUSSCGKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of casein kinase 1epsilon (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 529.39, ALogP 2.54, HBA 11, HBD 3, PSA 134.83, QED 0.3
Compound (SMILES): Cn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1
InChIKey: TWBUILDKPBEMOR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of KDM3B (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.23, ALogP 2.2, HBA 5, HBD 0, PSA 57.01, QED 0.81
Compound (SMILES): N#Cc1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: BZJZBTRIHLMVNA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 28575.91 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.51, ALogP 1.7, HBA 7, HBD 5, PSA 134.99, QED 0.27
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(Cl)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: MPZAHLIJIKNRPR-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 530.11, ALogP 5.4, HBA 3, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): O=C(O)C1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: PYNZOSMHGRMUTM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 401.35, ALogP 3.71, HBA 4, HBD 3, PSA 107.55, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FYSYNCVDZVIZDU-XUFMKALWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2986.32
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(F)c3)ccc2O1
InChIKey: BZNAAMVHPZKHIZ-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 509.48, ALogP 5.33, HBA 4, HBD 1, PSA 83.91, QED 0.45
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cccc(Cl)c4F)ccc3O2)CCOCC1
InChIKey: LBJXFUCNFTZJLC-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 614.01, ALogP 6.39, HBA 5, HBD 1, PSA 93.14, QED 0.32
Compound (SMILES): O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: ODEYNERJHNRFHT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.67, ALogP 5.52, HBA 3, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): CN1CCC(Oc2ncc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cn2)CC1
InChIKey: FETCXMHYNSCFGK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR wild-type (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.54, ALogP 3.3, HBA 8, HBD 0, PSA 98.48, QED 0.57
Compound (SMILES): CCCCC1(c2cc(O)c3cc(CC)c(=O)oc3c2)CCCC1
InChIKey: BSDZEIVMUOTRCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 314.43, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(F)cc(F)c2)[C@@H]1C
InChIKey: HBGLUUIVPXTNHF-YRVHBCJASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 588.61, ALogP 6.25, HBA 7, HBD 1, PSA 105.09, QED 0.26
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: PXHNPUIIITVOQE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of bilirubin by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1nccn1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: QSEXGSUSJLZYAO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.39, ALogP 2.5, HBA 7, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): CCCCC1(c2cc(O)c3cc(-c4ccccc4C)c(=O)oc3c2)CCCC1
InChIKey: DYBSWXPZBBAQBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 6.48, HBA 3, HBD 1, PSA 50.44, QED 0.52
Compound (SMILES): COc1cc2c(NCc3ccc([C@H]4CC[C@@H](C(=O)NO)CC4)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: IBCHEQZFJVVVFL-HNRBIFIRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 612.77, ALogP 7.07, HBA 8, HBD 3, PSA 109.09, QED 0.09
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3)cc2)o1
InChIKey: VNCYFMUTMBPAJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 381.44, ALogP 4.69, HBA 6, HBD 0, PSA 59.46, QED 0.44
Compound (SMILES): CCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: YZFRGHMJYKGNIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 5.87, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): COCCn1cc(C(=O)Nc2cccc(-c3nncn3[C@@H](C)C(F)(F)F)n2)c(OC)n1
InChIKey: MKFPXXSISGYYFB-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.4, ALogP 2.57, HBA 9, HBD 1, PSA 108.98, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIKey: RWNBLJVFRIOUKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 18.76 nM (pChEMBL 7.730000019073486)
Descriptors: MW 554.72, ALogP 5.78, HBA 7, HBD 2, PSA 85.25, QED 0.2
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccccn3)CC2)n1
InChIKey: BWTVRSYYDUQYGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.58, ALogP 1.31, HBA 11, HBD 1, PSA 145.25, QED 0.39
Compound (SMILES): c1ccc2c(-c3cnc4[nH]nnc4c3)c[nH]c2c1
InChIKey: RNHOBYCPLVAEIW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 235.25, ALogP 2.5, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: PMCHRCTUMMKSGJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 453.49, ALogP 4.73, HBA 6, HBD 0, PSA 74.08, QED 0.57
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4ncc(-c5ccc(Cl)cc5)s4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: MPRDDCTXDAIBPQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 521.04, ALogP 6.45, HBA 7, HBD 0, PSA 70.42, QED 0.3
Compound (SMILES): O=C(CCCCCONC(=O)c1cc2ccccc2[nH]1)NO
InChIKey: ONBTZOITFPUQHO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-fusion tagged/C-terminal GST-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus infected insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 305.33, ALogP 1.9, HBA 4, HBD 4, PSA 103.45, QED 0.34
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6CCC7(CNC7)C6)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: AUVSRVSKQPMECA-OKHWZEKLSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.58, ALogP 3.07, HBA 7, HBD 1, PSA 71.32, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)CCN)OCCCCCCCCCCCCCC.Cl
InChIKey: XXLCCFYAMXSGQX-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.95, ALogP 9.26, HBA 4, HBD 2, PSA 73.58, QED 0.08
Compound (SMILES): CC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1cnn(c1)C1(CC1)COc1cc-2ccn1
InChIKey: MGHYNCHJUUJFCT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human whole blood assessed as reduction in nigericin-induced IL-1beta level preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 452.54, ALogP 3, HBA 7, HBD 1, PSA 103.18, QED 0.61