lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(OCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
InChIKey: BHDSLVZMGDLJHY-PBHRBXGSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 791.97, ALogP 4.61, HBA 10, HBD 2, PSA 130.24, QED 0.22
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: GYHIBUFBWWARJZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 368.5, ALogP 4.52, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: ACTFXTSBNQFCMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 544.67, ALogP 5.9, HBA 7, HBD 3, PSA 99.25, QED 0.34
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccc3c(c2)OCO3)c(O)c1
InChIKey: GREFYUBKAWENIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.33, ALogP 3.72, HBA 5, HBD 2, PSA 75.99, QED 0.71
Compound (SMILES): NCC[C@H]1CCCN1C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXDZQEMICWJXQW-ZGOQAQPGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.42, ALogP -1.16, HBA 10, HBD 4, PSA 148.57, QED 0.52
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3c(Cl)cccc34)cc2)cc1
InChIKey: QYQPCBXOKNSAPQ-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 543.11, ALogP 6.48, HBA 4, HBD 1, PSA 53.01, QED 0.33
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(C)cn3)CC1)c(=O)n2C
InChIKey: VJSXNUMPFSXIGA-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 534.67, ALogP 0.16, HBA 12, HBD 1, PSA 123.34, QED 0.42
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC/C(=N\Nc5ccc(F)cc5)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: SDSOOWKBLYBTQN-AUYNSLCPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 566.85, ALogP 8.99, HBA 4, HBD 2, PSA 53.85, QED 0.36
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: IXTBKGBJNGTKQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.51, ALogP 1.76, HBA 10, HBD 3, PSA 144.31, QED 0.26
Compound (SMILES): NC(=O)C(SCc1cc(Cl)cc(Cl)c1)C1CCCC1
InChIKey: IEPIBOBZWHSCSG-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 318.27, ALogP 4.27, HBA 2, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): CC(C)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2nc(C#N)ccc12
InChIKey: BQTZCRYAOOHHMC-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.44, ALogP 2.57, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cccc(-c4cccc(C(=O)O)c4)c3)CC1)O2
InChIKey: YNLXGPILKXVFKA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.56, ALogP 4.64, HBA 6, HBD 1, PSA 101.73, QED 0.58
Compound (SMILES): CC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIKey: VQCHFRXQCKJGDY-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 466.99, ALogP 4.87, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): COc1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)c(=O)oc2c1
InChIKey: YPTAHRDUJADCDC-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 593.7, ALogP 3.43, HBA 8, HBD 3, PSA 152.17, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)cc1
InChIKey: IBNDCXHHUIUCTG-AHKZPQOWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 646.63, ALogP 6.2, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: PERQEXSBEQMUKF-YRQQTYEQSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at NPFFR1 (unknown origin) expressed in mouse NIH3T3 cells by receptor selection and amplification technology assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 296.25, ALogP 2.78, HBA 3, HBD 3, PSA 87.4, QED 0.46
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC5(CCOCC5)C4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: UQTOSACIYYZMNE-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 485.59, ALogP 4.67, HBA 9, HBD 1, PSA 97.54, QED 0.41
Compound (SMILES): O=C(N1CCC2(CC1)OCc1ccccc12)N1CCNc2cc(Cl)ccc21
InChIKey: BAOPXIFTPALNDV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.88, ALogP 4.21, HBA 3, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)Cc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: TYBYONGWSXXSHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.47, ALogP 5.01, HBA 4, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): CC(=O)Nc1cc2nc(-c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2n1
InChIKey: LFDGWINKLUZIEU-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate incubated for 5 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 443.43, ALogP 4.13, HBA 5, HBD 1, PSA 79.6, QED 0.66
Compound (SMILES): O=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FNMXOUYYCZLNRM-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 563.66, ALogP 4.24, HBA 4, HBD 3, PSA 113.67, QED 0.34
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: OEDJVPWEONMVEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.95, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): CNS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: RCPHQXYXHNNIRI-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by whole cell patch clamp assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 547.65, ALogP 2.72, HBA 11, HBD 2, PSA 157.54, QED 0.32
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AMLQKDSAQJCAKZ-DNNBLBMLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 462.83, ALogP 1.21, HBA 9, HBD 5, PSA 159.19, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)C(N)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)C[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(C)=O)S(C)(=O)=O)cc1
InChIKey: FLVCZIVPKIGVCV-GTRVRUJHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1765.18
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: ZWQWAFWCHCIHEO-BQYQJAHWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of cAMP accumulation by flourescence assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.55, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1S(N)(=O)=O
InChIKey: MFSPPYCBXSWYCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.8, ALogP 3.01, HBA 5, HBD 1, PSA 99.08, QED 0.78
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(O)ccc4F)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: FAKPIERXJUNKAR-CQHAJPFMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.04, ALogP 5.9, HBA 5, HBD 2, PSA 68.17, QED 0.44
Compound (SMILES): CC(C)CC(=O)OCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIKey: NGVIOMVWBSCXKR-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.47, ALogP 5.06, HBA 6, HBD 2, PSA 98.14, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cccc(F)c4n3)C2)cc1
InChIKey: ILLVNLODYLPPIC-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3cccc(O)c3)nc12
InChIKey: XAAGTHQSEPWECF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 299.29, ALogP 1.26, HBA 8, HBD 2, PSA 115.63, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(OC)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: MJSDYTGFAHMQPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 79.16 nM (pChEMBL 7.099999904632568)
Descriptors: MW 613.69, ALogP 3.12, HBA 11, HBD 1, PSA 149.49, QED 0.34
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: WVQQGSPKNUVJJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 473.38, ALogP 4.5, HBA 5, HBD 3, PSA 98.83, QED 0.49
Compound (SMILES): C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: ZZVZQPYKDRXMAS-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.11, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1Cl
InChIKey: FRKPTZYGLIKONH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.32, ALogP 5.76, HBA 5, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): C=CC(=O)NCC1CCN(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: UQJPTNCNWZZWPZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 2.4, HBA 6, HBD 2, PSA 91.21, QED 0.48
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)N[C@H]3CCCOC3)c2[nH]c1=O
InChIKey: STRKXNWUDKIREF-ARFHVFGLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.47, ALogP 0.92, HBA 6, HBD 4, PSA 108.14, QED 0.62
Compound (SMILES): CC1=C(C(=O)OC2CCC2)C(c2ccsc2)NC(=O)N1
InChIKey: XWNYKJQQVRIFAC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 292.36, ALogP 2.47, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]cc2/C=C/c2cncc(CN3CCCCC3)c2)cn1
InChIKey: CORSYGZWQRVHOS-AATRIKPKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.5, ALogP 3.62, HBA 6, HBD 2, PSA 96.03, QED 0.61
Compound (SMILES): Oc1c(C(c2ccc3c(c2)CCC3)N2CCCCC2)ccc2ccoc12
InChIKey: GWLMNYOYFMJDOR-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.46, ALogP 5.2, HBA 3, HBD 1, PSA 36.61, QED 0.71
Compound (SMILES): CO[C@@H](C)CNC(=O)[C@@H]1CNCC[C@H]1Nc1nccc2cc(C)c(=O)[nH]c12
InChIKey: LVWZKLLNFJCYRQ-NWANDNLSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.46, ALogP 0.77, HBA 6, HBD 4, PSA 108.14, QED 0.6
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2cccc3ccccc23)cc1
InChIKey: NJRYMRGYUVAALJ-OLFOKHSRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 385.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 666.78, ALogP 4.93, HBA 7, HBD 4, PSA 151.93, QED 0.13
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(F)cc3)CC2)cc1
InChIKey: PCYSURNBQUNXFM-RPWUZVMVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.55, ALogP 3.74, HBA 4, HBD 3, PSA 64.6, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N(C)C2CCOCC2)cc1Cl
InChIKey: HFKNLMRGBDXLEB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 465.94, ALogP 5.03, HBA 6, HBD 2, PSA 99.51, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YHZHKVXDGUCDNG-ZNXGMSCMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1663.91
Compound (SMILES): COc1ccc(Cn2c(CCN3CCOCC3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(O)cc2)cc1
InChIKey: STJDKFKTIDOTDD-TYHBVVQBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 688.79, ALogP 3.52, HBA 10, HBD 4, PSA 170.42, QED 0.1
Compound (SMILES): CC(C)Oc1c(-c2ccco2)c(=O)c1=O
InChIKey: JENVFOBKOJFAHD-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of FAM-conjugated ssDNA binding to His-tagged wild type RAD52 (unknown origin) expressed in Rosetta2(DE3)/pLysS cells measured after 30 mins by fluorescence polarization assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 206.2, ALogP 1.33, HBA 4, HBD 0, PSA 56.51, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc2nc(Nc3ccccc3)[nH]c2c1
InChIKey: BCONSHZHRMDXFX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.25, ALogP 3.21, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): O=C1N(O)CCCCN1O
InChIKey: ZVIBBAOCTXQGAG-UHFFFAOYSA-N
Target: 1-phosphatidylinositol phosphodiesterase (SINGLE PROTEIN), Bacillus cereus
UniProt: P14262
Assay: Inhibition of Bacillus cereus PC-phospholipase C using phosphoryl-choline as substrate by molybdenum blue dye based assay
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 146.15, ALogP 0.28, HBA 3, HBD 2, PSA 64.01, QED 0.48
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C1=O
InChIKey: KRKOVWQTFADIDL-BUXPKPHFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R by alphascreen cAMP assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 977.14, ALogP -1.27, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1
InChIKey: VQZAUMPXCBBUBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 532.69, ALogP 6.66, HBA 6, HBD 0, PSA 42.24, QED 0.19
Compound (SMILES): O=c1[nH]c(CNc2ccccc2O)nc2c1cnn2-c1ccccc1
InChIKey: BAELQTMCMHUMBQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.35, ALogP 2.43, HBA 6, HBD 3, PSA 95.83, QED 0.5
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc(NCC5CCOCC5)c(N5CCOCC5)c4c3)c2c1
InChIKey: DQLFKIRERQCHLL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 500.6, ALogP 3.81, HBA 7, HBD 3, PSA 104.4, QED 0.37
Compound (SMILES): Cc1nc(CN2CCCC2c2ccccn2)cc(N2CCN(C)CC2)n1
InChIKey: WMAIZIZUSVPLPP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 352.49, ALogP 2.27, HBA 6, HBD 0, PSA 48.39, QED 0.84
Compound (SMILES): COP(=O)(O)CP(=O)(OC)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PCMXLEJJHLKYMF-QGVRBVELSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 2874 nM (pChEMBL 5.539999961853027)
Descriptors: MW 612.3, ALogP 3.01, HBA 13, HBD 4, PSA 187.38, QED 0.18
Compound (SMILES): O=c1c2cccnc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIKey: YQVFVYPOJDIQNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.38, ALogP 2.34, HBA 6, HBD 1, PSA 67.98, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccncc4)cc23)c1F
InChIKey: QSNHXNSFNQLSBY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 443.44, ALogP 3.29, HBA 6, HBD 2, PSA 117.7, QED 0.44
Compound (SMILES): Oc1ccc(N=Cc2ccc[nH]2)cc1N=Cc1ccc[nH]1
InChIKey: LHLCDYCNPSEQHG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of FAM-conjugated ssDNA binding to His-tagged wild type RAD52 (unknown origin) expressed in Rosetta2(DE3)/pLysS cells measured after 30 mins by fluorescence polarization assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 278.32, ALogP 3.55, HBA 3, HBD 3, PSA 76.53, QED 0.63
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCC1CCN(C)CC1
InChIKey: AIBPWCQMMOUGNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 649.7, ALogP 7.68, HBA 8, HBD 2, PSA 101.6, QED 0.16
Compound (SMILES): COc1cc(OC)c2c(N3CCCCC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: RXZFZJICJYUQHE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 203.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 522.65, ALogP 5.37, HBA 8, HBD 2, PSA 106.04, QED 0.2
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cc(OC)cc2c1N1CCN(c2ccccc2OC)CC1
InChIKey: UEFYILRBDOWLPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 451.52, ALogP 3.76, HBA 8, HBD 0, PSA 73.36, QED 0.5
Compound (SMILES): c1nc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3ccc4cn[nH]c4c3)nc2[nH]1
InChIKey: AKZHVTAZNUPGOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.46, ALogP 3.48, HBA 7, HBD 3, PSA 107.64, QED 0.41
Compound (SMILES): CN1CC2(C1)CN(c1nc3nnc(-c4ccc(-c5c[nH]nc5F)cc4O)cc3s1)C2
InChIKey: VAYSQRYBHBQXBU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 423.48, ALogP 2.74, HBA 8, HBD 2, PSA 94.06, QED 0.52
Compound (SMILES): CCCCCn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(Cl)cc1
InChIKey: QZPUPNADMINWKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.92, ALogP 4.95, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: WAZDLRSDVCWIQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 429.45, ALogP 2.73, HBA 6, HBD 2, PSA 84.19, QED 0.36
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N(C)[C@H]1CC[C@]2(CC1)NC(=N)N(Cc1ccccc1)C2=O
InChIKey: QRVWVUYATFZPAW-KNXNPYQDSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFAR2 expressed in HEK293 cells assessed as increase in cAMP level by HTRF assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 468.99, ALogP 3.81, HBA 4, HBD 2, PSA 85.73, QED 0.67
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CCNCCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: VIACPOGORNYWLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 594.24, ALogP 8.39, HBA 6, HBD 3, PSA 75.64, QED 0.15
Compound (SMILES): COc1cccc(-n2cc(-c3ccc4nonc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)c1
InChIKey: SYNQNEHGJCRCAO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 462.47, ALogP 5.6, HBA 7, HBD 1, PSA 103.27, QED 0.36
Compound (SMILES): O[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: NFIYWRAMGWCCKU-WDEREUQCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 377.37, ALogP 2.78, HBA 5, HBD 4, PSA 85.86, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)ccc1O
InChIKey: MJBVBHRRAGRLQN-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 394.35, ALogP 3.19, HBA 4, HBD 3, PSA 87.66, QED 0.66
Compound (SMILES): Nc1nn2cc(-c3ccc(F)cc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: JAKROTJQYVKKBP-GHVJWSGMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 769.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 399.41, ALogP 3.11, HBA 7, HBD 3, PSA 143.99, QED 0.45
Compound (SMILES): Cc1cc(Nc2ccc(-n3ccnc3)cn2)nc2c1ncn2CC1CC1
InChIKey: AIPTUGAJMJPLFY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.41, ALogP 3.47, HBA 7, HBD 1, PSA 73.45, QED 0.6
Compound (SMILES): C[C@H](O)CNC(=O)c1ncc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1N
InChIKey: UMOGNCVNHXWFIX-VIFPVBQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.38, ALogP 1.51, HBA 7, HBD 3, PSA 131.61, QED 0.65
Compound (SMILES): CCC(=O)c1c(N2CCOCC2)c2ccc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc2oc1=O
InChIKey: HDSMDAXOECRDBG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 522.51, ALogP 4.71, HBA 9, HBD 1, PSA 106.79, QED 0.27
Compound (SMILES): CN(C)c1cccc(C(c2ccc(F)cc2)N2CCCCC2)c1O
InChIKey: FKXNHQITZFGLSV-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 4.17, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C(NCCCOc1ccc(C(F)(F)F)cc1)c1cc2ncn(CC(=O)N3CCCC(F)(F)C3)c(=O)c2cc1-c1cccc(Cl)c1
InChIKey: PWUKTCOWFUUYOZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 663.04, ALogP 6.19, HBA 6, HBD 1, PSA 93.53, QED 0.17
Compound (SMILES): C/C=C/C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: LEKHCISQCNATMD-NSCUHMNNSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 389.33, ALogP 4.8, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncn(C)c(=O)c23)c1
InChIKey: SCPXIXAJVMGIOW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 468.56, ALogP 3.47, HBA 6, HBD 2, PSA 86.26, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SVOIEGJLZBHAJU-QMXSTJOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 562.7 nM (pChEMBL 6.25)
Descriptors: MW 1128.26
Compound (SMILES): Cc1cc(CN2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
InChIKey: FIPFQARGKWILRS-HNNXBMFYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 372.42, ALogP 3.45, HBA 6, HBD 0, PSA 59.21, QED 0.7
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1OCc1ccccc1)Nc1cccc2[nH]c(=O)ccc12
InChIKey: BWULRIXFTDRQCL-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 HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.44, ALogP 4.84, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): O=C(c1ccccc1)n1cc(/C=N/n2cnnc2)c2ccccc21
InChIKey: AUALVZIOMIIYHX-UFFVCSGVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 10410 nM (pChEMBL 4.980000019073486)
Descriptors: MW 315.34, ALogP 2.8, HBA 6, HBD 0, PSA 65.07, QED 0.55
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@@H](O)C1
InChIKey: DAMLEXNQPMDYTM-LSDHHAIUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 474.49, ALogP 3.01, HBA 6, HBD 4, PSA 106.17, QED 0.46
Compound (SMILES): NC(=O)C(SCc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C1CCCC1
InChIKey: JHCPICFQTWLGKE-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.53, ALogP 4.91, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): C=CC(=O)NCc1cccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIKey: KVXQLXPFDZNTJA-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.49, ALogP 3, HBA 6, HBD 3, PSA 117.07, QED 0.33
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(C)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: OFBWNMVBBYNTLW-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 539.72, ALogP 4.04, HBA 5, HBD 0, PSA 87.65, QED 0.47
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1ccc(N2CCN(C)CC2)cn1
InChIKey: RNWNHUJMYFMEQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 418.48, ALogP 3.38, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): O=C(O)Cn1cc(C2CCCCC2)c2nccn2c1=O
InChIKey: MKNUNSKVHYWNLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.31, ALogP 1.63, HBA 5, HBD 1, PSA 76.6, QED 0.92
Compound (SMILES): CCN(C)C(=O)OC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: SPLXSISVGSVPMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 2.71, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC)cc(OC)c3)ccc12
InChIKey: OPYKVRKPPLFLRC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 444.49, ALogP 4.85, HBA 5, HBD 3, PSA 105.34, QED 0.38
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)CC4)ccn2)C1
InChIKey: VNWYGUWLGRESFH-ZWKOTPCHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.53, ALogP 3.55, HBA 5, HBD 2, PSA 88.91, QED 0.81
Compound (SMILES): COc1cc(OC)cc(OCc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2)c1
InChIKey: CQDKDNMUVCEEAO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 548.69, ALogP 4.04, HBA 10, HBD 1, PSA 84.45, QED 0.4
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIKey: UZRHOKXLDQYYHC-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 433.47, ALogP 3, HBA 6, HBD 3, PSA 124.52, QED 0.55
Compound (SMILES): O=C(NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12)C1CCOCC1
InChIKey: YIUUGCPBTCTHAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 405.46, ALogP 1.78, HBA 7, HBD 2, PSA 93.42, QED 0.5
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cnc2ccccc2n1
InChIKey: KJGBSKXWCFJEDI-UUWRZZSWSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PDL1 assessed as reduction in PDL1/human PD1protein-protein interaction by HTRF binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 624.1, ALogP 5.61, HBA 9, HBD 3, PSA 150.48, QED 0.16
Compound (SMILES): COc1ccccc1-[n+]1ccc2cccc(OC)c2c1.[Br-]
InChIKey: VTDUKYVDUGLKTR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.32, ALogP 3.13, HBA 2, HBD 0, PSA 22.34, QED 0.68
Compound (SMILES): COc1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1F
InChIKey: XCIXUNSMHDUYOL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 309.34, ALogP 4.34, HBA 4, HBD 1, PSA 47.04, QED 0.78