lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZKOKPMBVSPCKTF-BRQNREJHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 774.08, ALogP 2.2, HBA 7, HBD 8, PSA 194.38, QED 0.05
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3ncsc3c2)c1
InChIKey: CLANTDDVQQOCFC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.5, ALogP 3.45, HBA 7, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(C2CCCO2)CCO3)cc1
InChIKey: RUYIHZDMGQBXSH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 315.46, ALogP 3.63, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OC1CCNC1
InChIKey: RTLRGXRMFWELCG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 315.76, ALogP 2.21, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCC(=O)N5CCC(N6CCC(C#Cc7ccc(C(=O)NCC#Cc8cccc9c8CN(C8CCC(=O)NC8=O)C9=O)cc7)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: CGGALPVDMSRPNA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1113.29
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1F
InChIKey: IZAPKEASJGJURS-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 756.76, ALogP 3.56, HBA 13, HBD 2, PSA 163.32, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)Cc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DUFVPMSWXVSJHG-TZRPNGNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 616.76, ALogP 5.76, HBA 6, HBD 1, PSA 77.1, QED 0.24
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4cc(F)c(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: LMSFUVNUFMAUEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 389.43, ALogP 3.18, HBA 5, HBD 1, PSA 85.67, QED 0.74
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): N#Cc1ccc(OCc2cccc(OC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(OC(F)(F)F)c1
InChIKey: RTHZHXUMPHORGI-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 637.62, ALogP 5.31, HBA 10, HBD 1, PSA 131.96, QED 0.23
Compound (SMILES): CC(C)CNc1ccccc1C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: LHXIHNYBKAUCPW-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.53, ALogP 6.28, HBA 5, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCCNc2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: DXSFMXSLXNPASY-MVDFGUMSSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 826.32, ALogP 5.76, HBA 10, HBD 4, PSA 178.39, QED 0.07
Compound (SMILES): COc1cc(Cl)cc(-c2c(C(=O)O)[nH]c3c2CCc2ccccc2-3)c1
InChIKey: ZDIATDZAOSUTFB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 353.81, ALogP 4.81, HBA 2, HBD 2, PSA 62.32, QED 0.71
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCCCC2)n1
InChIKey: HEGHCQVULNEKIB-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.45, ALogP 3.21, HBA 5, HBD 2, PSA 75.6, QED 0.83
Compound (SMILES): CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(Oc2ccc(C#N)cc2)cc1
InChIKey: NBNKVDHBVUNWQJ-DUBROFONSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 374.4, ALogP 3.5, HBA 6, HBD 2, PSA 99.42, QED 0.63
Compound (SMILES): Oc1ccc(CN2CCC3(CC2)CC(CCc2ccccc2)CCO3)cc1
InChIKey: MSOCEMJIYGBOCV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 365.52, ALogP 4.79, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COC1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(C)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: JRWPGMIKWWENIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 560.63, ALogP 4.38, HBA 9, HBD 1, PSA 109.78, QED 0.49
Compound (SMILES): Cc1ccc(-n2nc(C)c(S(N)(=O)=O)c2C)cc1S(N)(=O)=O
InChIKey: KXSQRSHRFIDPAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.42, ALogP 0.09, HBA 6, HBD 2, PSA 138.14, QED 0.81
Compound (SMILES): COC(=O)c1cccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)c1
InChIKey: QXNGEGHPZLMBEQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.48, ALogP 3.27, HBA 8, HBD 2, PSA 97.98, QED 0.31
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nn(-c3ccccc3Cl)c3c2CCN(c2ccccc2)C3=O)c1
InChIKey: SSOCWQTZQOLHLY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 1633.4 nM (pChEMBL 5.789999961853027)
Descriptors: MW 486.92, ALogP 4.68, HBA 5, HBD 2, PSA 104.53, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)c1F
InChIKey: BABATGOFHYLTER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulator activity at glutamate-stimulated rat mGluR2 receptor expressed in HEK293 cells assessed as inhibition of thallium flux preincubated for 2 mins 20 secs followed by glutamate addition and measured for 2.5 mins by fluorescence based analysis
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.33, ALogP 4.55, HBA 2, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1I
InChIKey: QSMBFLZAEHKRTK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.35, ALogP 4.76, HBA 4, HBD 2, PSA 57.26, QED 0.4
Compound (SMILES): COCn1cc(-n2nc(C(=O)Nc3cccc(C(N)=S)c3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: NTLXLIMZVMCUBK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 435.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 501.57, ALogP 2.76, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): COc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H]2OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: VZPCLGCCNHPGOT-FKBDFFMGSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 762.71, ALogP 2.45, HBA 18, HBD 2, PSA 211.66, QED 0.16
Compound (SMILES): O=C1C[C@H]2CC3(CC3)CN2C(=O)c2cncc(c2)/C=C/CCCCCNC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N1
InChIKey: AXGUMTQTMFWQLI-SACCATRYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 569.53, ALogP 5.2, HBA 4, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CC[C@@H]3C[C@H]4CO[C@@H](C)[C@@]42O3)cc1
InChIKey: SQDWXBFUFOFEOW-WWCZDGDGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-Thr-Ile-Nle-Phe-(p-NO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by spectrofluorometric assay
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 616.78, ALogP 3.77, HBA 8, HBD 2, PSA 123.63, QED 0.37
Compound (SMILES): Clc1cccc(Cl)c1CNc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: BKATXQBETLRLMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 by ELISA method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 368.27, ALogP 6.15, HBA 2, HBD 2, PSA 40.71, QED 0.45
Compound (SMILES): N#Cc1ccc2c(c1)c(-c1ccc(N)c(F)c1)cn2-c1ccc(OCCCCC(=O)NO)cc1
InChIKey: XRZUZRKYIXHAFJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.49, ALogP 4.94, HBA 6, HBD 3, PSA 113.3, QED 0.15
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(C(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: IDFKGRVOMGYBRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 504.65, ALogP 4.9, HBA 7, HBD 3, PSA 118.65, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5CC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: ONMKVLAAYUQVFE-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.63, ALogP 5.17, HBA 4, HBD 2, PSA 64.26, QED 0.38
Compound (SMILES): Cl.O=P(O)(O)c1ccc2c(n1)CCNC2
InChIKey: FFNVWGUUYOAHFL-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasminogen activation assessed as inhibition of recombinant human tissue plasminogen activator (rt-PA)-induced clot lysis measured after clot lysis pre-incubated for 15 mins by buffer clot lysis assay
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 214.16, ALogP -0.47, HBA 3, HBD 3, PSA 82.45, QED 0.55
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCCCC[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1
InChIKey: SUKNKJVSFISNFN-RSRUXJMGSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 689.76, ALogP 6.45, HBA 5, HBD 3, PSA 127.25, QED 0.24
Compound (SMILES): OCCOCCNc1cc(-c2ccncc2)nc2c(-c3ccccc3)cnn12
InChIKey: HKQFLQRYHRJATI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 375.43, ALogP 2.88, HBA 7, HBD 2, PSA 84.57, QED 0.46
Compound (SMILES): CCOC(=O)Cn1cnc2c(OCc3cccc(F)c3)nc(N)nc21
InChIKey: MFSJIGLQPBLKIJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 8025.1 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.33, ALogP 1.69, HBA 8, HBD 1, PSA 105.15, QED 0.68
Compound (SMILES): Cc1nc(-c2c[nH]c3ncc(-c4ccc(F)c(F)c4)cc23)cs1
InChIKey: NRAIDANCZKZOGV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 1368.35 nM (pChEMBL 5.860000133514404)
Descriptors: MW 327.36, ALogP 4.94, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCOCC3)cc2Cl)ncc1Cl
InChIKey: WJCRBFDGJLDKFT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.39, ALogP 4.49, HBA 7, HBD 4, PSA 120.51, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5(c6ccccc6)CCCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: RIPIYIXRNLBFOP-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 583.78, ALogP 7.27, HBA 4, HBD 2, PSA 64.26, QED 0.2
Compound (SMILES): COc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3[C@H]2C)nc1
InChIKey: DTAGNWNORKLJGK-SECBINFHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.26, ALogP 4.03, HBA 4, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UNQSEKRDKFNUCV-KRQFVHPKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.27, ALogP 1.68, HBA 8, HBD 3, PSA 105.32, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3/N=N/c3ccc(Cl)cc3)cc1)CC2
InChIKey: WOWDNGYXDJNMCE-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 82.04 nM (pChEMBL 7.090000152587891)
Descriptors: MW 555.08, ALogP 7.63, HBA 6, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(C)n(C)nc4c3)ncc2Cl)c1
InChIKey: CKRSIKFGIKDHLV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 433.9, ALogP 4.94, HBA 7, HBD 3, PSA 96.76, QED 0.37
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCC4)n3)cs2)c1
InChIKey: UZYLYPKWRGMAKP-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.54, ALogP 1.39, HBA 9, HBD 2, PSA 126.29, QED 0.55
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CCC(c4cccc(OCc5ccc(CC(F)F)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: FXXLIPNQDGGZEQ-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 612.62, ALogP 5.96, HBA 7, HBD 1, PSA 89.71, QED 0.21
Compound (SMILES): Cc1nc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: RDMOLUHNEDJURK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 461.83, ALogP 6.37, HBA 4, HBD 3, PSA 91.93, QED 0.33
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: RPRMFBBHKHMJNB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 651.68, ALogP 1.9, HBA 12, HBD 4, PSA 191.75, QED 0.07
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: VJXZNJHQDSIBOK-QIOIVTBTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 804.1, ALogP 1.56, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): CC(C)(O)c1ncc([S@@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: LHVWNNYPUDZLSH-NDEPHWFRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1C=O
InChIKey: RVJQOFCBWHRKTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 421.45, ALogP 3.22, HBA 8, HBD 1, PSA 91.8, QED 0.29
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(OC)cc2)n1
InChIKey: JYDQBOGQJPTHMU-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 339.4, ALogP 2.45, HBA 6, HBD 2, PSA 84.83, QED 0.72
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCC(O)(c4cc(F)cnc4-c4cnccn4)CC3)C2)C1
InChIKey: KJQBPOVKQXYQHT-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.53, ALogP 2.97, HBA 7, HBD 1, PSA 91.68, QED 0.76
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC3)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: ZCYILOFQROIAFJ-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 468.42, ALogP 3.1, HBA 9, HBD 2, PSA 147.71, QED 0.52
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccc(-c4ccc5c(c4)C(=O)CCC5)cc3)c2C)n1
InChIKey: QZDQYVDYLIEYKI-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 508.62, ALogP 5.47, HBA 7, HBD 3, PSA 96.37, QED 0.26
Compound (SMILES): CCn1cc(C2CC2)c2c(CN3CCC4(CCC4)CC3)n(C)nc2c1=O
InChIKey: ASAIHTZSRMFCDC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.5, ALogP 3.4, HBA 5, HBD 0, PSA 43.06, QED 0.85
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)cc1
InChIKey: MZPFLQAROHTEQA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of wild type SHP1 (unknown origin) using DiFUMP as substrate by fluorescence based microplate reader analysis
Measurement: EC50 = 37440 nM (pChEMBL 4.429999828338623)
Descriptors: MW 457.53, ALogP 4.27, HBA 5, HBD 2, PSA 91.65, QED 0.3
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C)cc2C)n(Cc2ccc(C)cc2)c2cc(Br)c(O)cc12
InChIKey: NQLWDWSQQIGGQT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.51, ALogP 7.55, HBA 5, HBD 1, PSA 51.46, QED 0.2
Compound (SMILES): COc1ccc(S(=N)(=O)/C=C/c2ccccc2C(F)(F)F)nc1
InChIKey: LTHFRJHOBCEPCV-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 342.34, ALogP 4.19, HBA 4, HBD 1, PSA 63.04, QED 0.91
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O
InChIKey: JWIPYSWKJTZWIL-XVNBXDOJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 60410 nM (pChEMBL 4.21999979019165)
Descriptors: MW 470.53, ALogP 3.73, HBA 9, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): O=C(O)c1csc(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: DWDLMDDOUHTLON-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.13, ALogP 3.82, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): CC(=O)N1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2)CC1
InChIKey: RQOAEESAEDWDEV-HEVIKAOCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 635.81, ALogP 5, HBA 8, HBD 2, PSA 118.61, QED 0.27
Compound (SMILES): Cn1cc2cc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: JFJCLWWFCFNFBU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.47, ALogP 5.42, HBA 6, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: CETFDWKBAAUQHG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 541.6, ALogP 6.59, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCC3CCC3)cc12
InChIKey: DIGLORLESCWGMW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.32, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.59
Compound (SMILES): C[C@@H](c1ccncc1Cl)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: PCGAHQPWGQBLGT-GZMMTYOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 319.74, ALogP 2.47, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)C1CCCCC1
InChIKey: NUUDUIQPJQCRRH-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 352.46, ALogP 5.74, HBA 4, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): O=C(O)c1cn(-c2ccc(OC(F)(F)F)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: FCDNFWISGZTMLE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 474.31, ALogP 3.66, HBA 6, HBD 1, PSA 90.53, QED 0.57
Compound (SMILES): CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C3CCNCC3)C[C@@]2(Cc2ccccc2)C1=O
InChIKey: TVALYEFFPCNZKK-FYBSXPHGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Agonist activity at rat GHSR expressed in CHO cells incubated for 60 min by FLIPR assay
Measurement: EC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 531.66, ALogP 1.98, HBA 6, HBD 2, PSA 103.34, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccc(/C(N)=N/O)c1
InChIKey: MTBTYEACNRCBPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17350 nM (pChEMBL 4.760000228881836)
Descriptors: MW 284.32, ALogP 2.73, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): CCCN1/C(=C/C=C2\CCCC(C=C(C#N)C#N)=C2Cl)C(C)(C)c2ccccc21
InChIKey: VCWZJAURMGBJJF-CGQBXHPFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta plaques 1 to 42 (unknown origin) assessed as dissociation constant
Measurement: Kd = 59.09 nM (pChEMBL 7.230000019073486)
Descriptors: MW 403.96, ALogP 6.65, HBA 3, HBD 0, PSA 50.82, QED 0.53
Compound (SMILES): O=C(O)CCc1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: WEONNRVUVGNVPR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.46, ALogP 6.83, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): Cc1cc(C)cc(/N=N\c2cccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)c2)c1
InChIKey: KIPQSZPKNXOJRC-RZTOLOKXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins with compound prepared under 365 nm UV light condition for 1 hrs followed by substrate addition and measured after 12 hrs by fluorescence plate reader analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 726.94, ALogP 7.16, HBA 7, HBD 4, PSA 161.95, QED 0.09
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JYCDJYSZJZWSGV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.4, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-c3nn(C4CCCC4)c4ncc(Cl)cc34)ccc12)C(=O)O
InChIKey: FLZFBVSYTMODMW-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 560.01, ALogP 5.41, HBA 7, HBD 3, PSA 143.22, QED 0.2
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: YNAHXTIOZGHHKX-FNKTVECDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1689.96
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C(F)(F)F)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: KZIYPKTXHKCVHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 649.66, ALogP 5.74, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): Clc1c(-c2ccc3c(c2)CNC3)cccc1-c1ccc2nonc2c1
InChIKey: SHIPGQAKTLJDPP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.81, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): COCCOCCn1c2ccccc2c2cc(CCc3cc[n+](C)c4ccccc34)ccc21.[Cl-]
InChIKey: WUEGIXLAGVBCGZ-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 439.58, ALogP 5.22, HBA 3, HBD 0, PSA 27.27, QED 0.23
Compound (SMILES): Cl.c1ccc(CN2CCCC3(CC2)C[C@H](c2ccccc2)CCO3)cc1
InChIKey: KQMHKEZCSILUOO-GCUSPBPKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 335.49, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN(C)C(=O)NCCC/C=C/c1ccc2c(c1)OCO2
InChIKey: CHOPYQSHTVDISE-GQCTYLIASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.34, ALogP 2.48, HBA 3, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCc1cc(Nc2ccccc2OC)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: QSVPXRNDRZRNTF-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 94.17 nM (pChEMBL 7.03000020980835)
Descriptors: MW 460.58, ALogP 5.11, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: WMJFALBXJWABBX-FNKTVECDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1689.96
Compound (SMILES): CCCc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: OCRRQVAKYXBNDX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 480.87, ALogP 4.93, HBA 5, HBD 3, PSA 96.25, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: RCENUMNLZNHHOP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 432.53, ALogP 2.54, HBA 6, HBD 2, PSA 82.5, QED 0.66
Compound (SMILES): COCc1cc(OC)c2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2c1
InChIKey: UFVRPJKXHZMLSR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Binding affinity to KAT6A (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.43, ALogP 2.8, HBA 8, HBD 1, PSA 109.12, QED 0.61
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(=O)(=O)c1ccccc1
InChIKey: KGLCGYYMNJXALD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 568.58, ALogP 5.17, HBA 7, HBD 3, PSA 116.32, QED 0.27
Compound (SMILES): O=c1cccccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: MOTIUZUEUYXRQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): Cl.O=C(C1CCC1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: ZCEBXELNWQMKPO-MGBOEYOKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 15.48 nM (pChEMBL 7.809999942779541)
Descriptors: MW 448.48, ALogP 3.98, HBA 7, HBD 1, PSA 77.63, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: RUMRRNMGKQOVSA-STEQJIOHSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 551.62, ALogP 3.59, HBA 6, HBD 4, PSA 150.9, QED 0.25
Compound (SMILES): COc1cc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)ccn1
InChIKey: UTOAOTFGSVEVTG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 435.36, ALogP 2.48, HBA 7, HBD 1, PSA 103.42, QED 0.66
Compound (SMILES): Cc1cc2c(cc1-c1cccc(/C=C/C(=O)O)n1)C(C)(C)CCC2(C)C
InChIKey: BLMFOSQPULVGBK-MDZDMXLPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in HCT-116 cells co-transfected with pFR-Luc measured after 24 hrs by renilla based dual-luciferase report assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 349.47, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccc(N3CCOCC3)nc2)cc(-c2cccs2)c1
InChIKey: WPRXUBZQPKWDKI-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 570.76, ALogP 6.05, HBA 7, HBD 1, PSA 66.93, QED 0.25
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(F)c2)[nH]c1=O
InChIKey: ZRHXEHVXRMCQBD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 377.85, ALogP 4.45, HBA 5, HBD 1, PSA 69.54, QED 0.54
Compound (SMILES): CN1CCC(Oc2c(CO)cccc2Cc2ccccc2)CC1
InChIKey: YJJQJQMGJGRFPA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.43, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3ccc(O)c(OC)c3)cc2OC)cc1O
InChIKey: PFCZIZHJXWWTHI-MUVIMXQCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 584.62, ALogP 3.68, HBA 11, HBD 4, PSA 145.53, QED 0.26
Compound (SMILES): COc1cn(Cc2cn(-c3cccc(C(=O)O)c3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: ZNFIZNDTXNWTEO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.35, ALogP 3.74, HBA 10, HBD 1, PSA 129.95, QED 0.33
Compound (SMILES): Oc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1
InChIKey: RGZTUYJBAXTHDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 3732 nM (pChEMBL 5.429999828338623)
Descriptors: MW 278.76, ALogP 3.85, HBA 2, HBD 3, PSA 44.29, QED 0.58
Compound (SMILES): C1=C(c2ccco2)CC2(CCN(Cc3ccccc3)CC2)OC1
InChIKey: WKRMJRXWYZJJDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 309.41, ALogP 4.12, HBA 3, HBD 0, PSA 25.61, QED 0.85
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2cccs2)cs1)NO
InChIKey: ZCCUXYUDJLGVAG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 355.44, ALogP 2.6, HBA 7, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2cc(NCC3CCN(C(=O)OC(C)(C)C)CC3)ccc21
InChIKey: UQGSPPSBZRWHRL-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 3.15, HBA 7, HBD 2, PSA 105.56, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)[C@H](O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55