lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1C
InChIKey: NWSCVKNBKGDGOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 335.39, ALogP 1.69, HBA 5, HBD 3, PSA 127.07, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3ncc(-c4cccc(F)c4)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c2)CC1
InChIKey: IBYHNCOWDYTTRQ-XWJWGENMSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 541.63, ALogP 3.5, HBA 7, HBD 3, PSA 116.48, QED 0.39
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCc2ccccc21
InChIKey: HYJUNWNPIDRMNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 4.7, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc3scnc23)c1
InChIKey: DBZCUCXAHXDNOI-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.51, ALogP 4.53, HBA 7, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCC3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: SWHYQCWHORJHNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.6, ALogP 4.73, HBA 9, HBD 2, PSA 120.26, QED 0.22
Compound (SMILES): CCc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: WZDNEXXHTHGWJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 505.64, ALogP 5.4, HBA 5, HBD 0, PSA 72.91, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2cccc(C(F)(F)F)c2)n3C(C)C)cc1
InChIKey: TWKHYHRUQFSMIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human RORgamma in cytostim stimulated human PBMC cells assessed as decrease in differentiation of TH17 cells by measuring IL-17 production preincubated with cytostim for 72 hrs by ELISA
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 542.62, ALogP 6.56, HBA 4, HBD 1, PSA 68.17, QED 0.27
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCN(C)C)CC2)n1
InChIKey: CWBUVSFBCHVOPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild-type human full length p38-alpha (M1 to S360 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 592.71, ALogP 7.45, HBA 7, HBD 0, PSA 59.31, QED 0.2
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIKey: NBNNIAGURKGWAO-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 42.82 nM (pChEMBL 7.369999885559082)
Descriptors: MW 464.54, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): O=C(NCc1csc(/C(=N/O)Nc2cccc(Br)c2)c1)Nc1cccc(Cl)c1
InChIKey: FLBMMCQRIBVYLY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 439.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 479.79, ALogP 5.73, HBA 4, HBD 4, PSA 85.75, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: IXLVDOBKTIIMBE-WQLKSQOJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1860.26
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: SXVGJXZENXZDIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 664.19, ALogP 5.49, HBA 11, HBD 2, PSA 103.68, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(-c3cc(F)ccc3O)c2)cc1
InChIKey: QZYCWYJTPKJHJD-SNAWJCMRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 349.36, ALogP 4.49, HBA 3, HBD 3, PSA 69.56, QED 0.37
Compound (SMILES): COc1ccc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2c1
InChIKey: JUCJMPINNBUTGX-SNVBAGLBSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 376.38, ALogP 4.72, HBA 5, HBD 2, PSA 73.06, QED 0.64
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
InChIKey: USTBPCWKZJLWHI-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 24.35 nM (pChEMBL 7.610000133514404)
Descriptors: MW 410.45, ALogP 1.7, HBA 5, HBD 2, PSA 87.2, QED 0.69
Compound (SMILES): O=C(NCc1ccc(NC(=O)C(F)(F)F)cc1C(F)(F)F)c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIKey: ZTZOPJRATKZKNS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 537.44, ALogP 6.28, HBA 3, HBD 2, PSA 63.13, QED 0.28
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(NS(=O)(=O)CCO)ccn2)c1
InChIKey: VEEVUMLZIWCBRC-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 462.56, ALogP 2.05, HBA 9, HBD 3, PSA 139.1, QED 0.41
Compound (SMILES): Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)cc(C2CCCC2)c1
InChIKey: GQIJVSVQZXCYFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 417.56, ALogP 5.33, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3C2CC2)cc1
InChIKey: XQHVEMHBDGILIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal GST tagged human RORgamma LBD using fluorescein-D22 as coactivator incubated for 60 mins by Lanthascreen TR-FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 575.05, ALogP 6.96, HBA 4, HBD 1, PSA 68.17, QED 0.25
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: CRYHKVIBKSUYBN-WGQQHEPDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 436.47, ALogP 1.69, HBA 10, HBD 4, PSA 140.57, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](C)C(=O)N2
InChIKey: APHPBWUTFHDTLW-UQNCHQIHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1865.23
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: MNBBNUQRZLQJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 5.66 nM (pChEMBL 8.25)
Descriptors: MW 465.04, ALogP 5.18, HBA 4, HBD 3, PSA 69.81, QED 0.4
Compound (SMILES): CN1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1=O
InChIKey: LRGHRMAKDYMLGF-BETUJISGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.44, ALogP 3.51, HBA 6, HBD 3, PSA 96.17, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VTAOHESMQKWEHT-CRUUWIKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1519.84
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: QTDHGBJLMBQHOW-BPJPHOPQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 3505 nM (pChEMBL 5.460000038146973)
Descriptors: MW 809.28, ALogP 3.65, HBA 12, HBD 3, PSA 203.28, QED 0.12
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: AIWVUCXHATYZQS-SDHSZQHLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based direct binding assay
Measurement: Kd = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 678.69, ALogP 2.54, HBA 8, HBD 3, PSA 162.42, QED 0.4
Compound (SMILES): O=C(Cc1nn(CC(=O)N2CCOCC2)c(=O)c2ccccc12)Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: HFSKGHXCRQGOCU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 524.88, ALogP 2.99, HBA 7, HBD 1, PSA 102.76, QED 0.53
Compound (SMILES): CNc1ccc2ccc(OCc3cc(-n4cc(Cl)c5c(N)ncnc54)cnc3N)cc2n1
InChIKey: CIRIFJLILVLIAR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.9, ALogP 3.8, HBA 9, HBD 3, PSA 129.79, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PVVLKBSYHAGXBD-PFHMOJLXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1967.37
Compound (SMILES): Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: PVBXRSNIUUJOGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 441.43, ALogP 5.36, HBA 3, HBD 2, PSA 60.05, QED 0.32
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(Cl)cc3o2)N1
InChIKey: PITRWFOGIYLGLH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 537.36, ALogP 5.25, HBA 8, HBD 4, PSA 141.74, QED 0.27
Compound (SMILES): CCc1ccc(N(CC2CC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: KLRASLIFQPCBTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 469.6, ALogP 4.61, HBA 5, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-AEFFLSMTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: OUEOAVHGVDLFGR-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction in human Jurkat cells expressing PD-1/NFAT/Luc cocultured with CHO-K1 cells expressing PD-L1/aAPC assessed as Jurkat T-lymphocyte activation measured after 6 hrs by luciferase reporter gene based luminescence assay
Measurement: EC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.6, ALogP 5.23, HBA 6, HBD 3, PSA 111.81, QED 0.23
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4C(=O)CCC4CCN(Cc5ccccc5)CC4)CC3)c2c1
InChIKey: GOZTXBNXXQOHSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(=O)n(CCO)ccc4c3)ncc2C(F)(F)F)CC1
InChIKey: UDNSYBLAQJWMCI-GASCZTMLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 462.48, ALogP 3.23, HBA 8, HBD 4, PSA 118.09, QED 0.44
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(C)CC1)c1ccccc1
InChIKey: FLTDYHCKZIZDTB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 288.43, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ROOVUFMRYFBYQY-QOBDIHAISA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 872.09, ALogP -2.56, HBA 11, HBD 12, PSA 351.94, QED 0.03
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)c(C#N)c(C(C)C)n2)cc1
InChIKey: UXVVBBOLJKPUIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.6, ALogP 3.85, HBA 9, HBD 2, PSA 148.06, QED 0.26
Compound (SMILES): CC(C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: YCNNHBCQBDXFFH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 685.74, ALogP 4.07, HBA 10, HBD 3, PSA 166.83, QED 0.21
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccc(F)c(Cl)c1
InChIKey: SNWNAJGTNYOAFQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522, ALogP 2.4, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCNCC3)ccn2)c1
InChIKey: CCOXRPDZRFUMCN-MRXNPFEDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.52, ALogP 1.85, HBA 7, HBD 2, PSA 105.04, QED 0.61
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)c(C#N)cc4F)cc3n2)CC1
InChIKey: WIQLQHJLURUMAP-HSZRJFAPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 473.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.07, QED 0.52
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)cc2ccccc2c1C#N
InChIKey: BPTYWAYMKBEXES-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.44, ALogP 3.61, HBA 6, HBD 2, PSA 113.38, QED 0.46
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCNc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: ITIZQLUZPJOSME-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in HEK293T cells assessed as H3K27me3 levels incubated for 48 hrs by flow cytometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 477.35, ALogP 4.34, HBA 6, HBD 2, PSA 100.46, QED 0.58
Compound (SMILES): CNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: ZCFDEHPBAPBNRN-SKRQURTPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.5, ALogP 2.52, HBA 8, HBD 4, PSA 122.11, QED 0.39
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1
InChIKey: RPBDNTAOIMALLE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 580.79, ALogP 7.33, HBA 4, HBD 1, PSA 42.58, QED 0.14
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: NEOYLLZSBNOOOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 545.73, ALogP 6.24, HBA 5, HBD 1, PSA 66.37, QED 0.25
Compound (SMILES): CS/C(N)=N\C(=N\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FBYDDJAYVZLVFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 519.1, ALogP 3.91, HBA 4, HBD 1, PSA 103.72, QED 0.49
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cnc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: OLKRLSAMGXNHHB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) measured by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 569.09, ALogP 4.78, HBA 9, HBD 2, PSA 89.52, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: OGVBVBVWWJNRJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity against human CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.86, ALogP 5, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC(C)(C)/C(N)=N\C(=N\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: HAQNAMZYKWUBHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 529.11, ALogP 4.63, HBA 3, HBD 1, PSA 103.72, QED 0.46
Compound (SMILES): CCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIKey: LVZZNRAHJDTKAL-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 438.5, ALogP 2.43, HBA 5, HBD 1, PSA 78.41, QED 0.66
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3ccccc3)c2cc1OC
InChIKey: SQSDNOVLVOTMJE-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 323.4, ALogP 4.13, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): O=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCC2(CCOCC2)C1
InChIKey: MDTZZODWFCJPTF-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 0.277 nM (pChEMBL 9.5600004196167)
Descriptors: MW 380.45, ALogP 2.01, HBA 7, HBD 1, PSA 93.13, QED 0.87
Compound (SMILES): CCCCCCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: FKAZACXXFMQQFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 325.41, ALogP 4.76, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4ccc5c(N)nc(N)nc54)c3)cc2n1
InChIKey: NZODTOFPCSWPLK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.46, ALogP 3.15, HBA 9, HBD 3, PSA 129.79, QED 0.4
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(CC5CCCc6ccccc65)CC4)ccc3C2=O)C(=O)N1
InChIKey: MZBHUPFYEJLFFG-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.6, ALogP 3.75, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: NTQSXOWFTQFYTI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 13.76 nM (pChEMBL 7.860000133514404)
Descriptors: MW 384.87, ALogP 3.4, HBA 3, HBD 4, PSA 86.02, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(OC(F)F)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: TTXDSMZYJLLGAC-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.52, ALogP 3.43, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CCC(=O)N(C[C@H](C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PABZPWFOALFERZ-FQEVSTJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 364.53, ALogP 4.77, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): COCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCCC4)cc3)nc12
InChIKey: XDIISCIYOKDQQX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.51, ALogP 2.85, HBA 7, HBD 2, PSA 89.19, QED 0.57
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccco3)on2)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: KKGVXJNPWOGSPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.36, ALogP 5.78, HBA 6, HBD 1, PSA 86.09, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)CC(=C)C
InChIKey: UWZFRGUEGWIAQH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.63, ALogP 3.77, HBA 10, HBD 3, PSA 112.47, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cncc(-c3ccccc3O)c2)cc1
InChIKey: XGIYNXXHSYNSIQ-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(CCO)c3)c2n1)c1cc(F)ccc1OCC(F)F
InChIKey: GYWAMONQPZXXDB-CYBMUJFWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 446.43, ALogP 3.54, HBA 8, HBD 2, PSA 89.5, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: RPMBZYDOILAGOQ-HEHGFKMXSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 = 4774 nM (pChEMBL 5.320000171661377)
Descriptors: MW 3568.34
Compound (SMILES): O=C(NC1c2ccccc2Oc2cc(Cl)ccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: KQOMWRWWEWMXTP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.77, ALogP 4.67, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): CCOc1cccc(-c2ccc3c(NC(=O)c4ccccc4)n[nH]c3c2)c1
InChIKey: QKJLYUUEYRTLCL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) (458 to 765 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.41, ALogP 4.88, HBA 3, HBD 2, PSA 67.01, QED 0.53
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: VIXRRJFNXFTPNV-GZGVDWRWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 561.77, ALogP 5.35, HBA 5, HBD 1, PSA 82.85, QED 0.49
Compound (SMILES): COc1cc(-c2cc(Cl)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(Cl)c2)ccc1C(=O)O
InChIKey: ARHJADXEINBCSF-WVDZOPJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 555.48, ALogP 7.93, HBA 3, HBD 2, PSA 65.56, QED 0.25
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2ccccc12)NO
InChIKey: ZPFRKIBHYHVPPO-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human HDAC2 using Boc-Lys(acetyl)-AMC as fluorogenic substrate measured after 1 hr by flourescence plate reader method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 481.57, ALogP 4.09, HBA 6, HBD 4, PSA 116.76, QED 0.19
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(F)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: PSJRJLXQWSBSMQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 467.55, ALogP 2.72, HBA 8, HBD 1, PSA 102.4, QED 0.38
Compound (SMILES): CC[C@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1
InChIKey: HHOJOWSNAJQLGJ-HOTGVXAUSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.51, ALogP 1.57, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccsc1
InChIKey: XACBDMWNRDDESN-PDTFPAPYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: GIUXWAMRUTVKNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 576.83, ALogP 7.5, HBA 4, HBD 1, PSA 42.58, QED 0.14
Compound (SMILES): CC1C=NN=C1C[C@@H](C)c1cccc(N2Cc3c(cc(CN4CC[C@@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: OKZDBORSFSTWKP-RZSJKOKISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 498.55, ALogP 5, HBA 5, HBD 1, PSA 68.5, QED 0.61
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(C3CC3)cc(C3CC3)c2)n1
InChIKey: FZKOZVBKFJIALQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 415.54, ALogP 5.12, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): C[C@@](O)(CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIKey: FKVGABLCWNRNCT-SECBINFHSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.11, ALogP 2.49, HBA 4, HBD 3, PSA 88.24, QED 0.53
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC(CO)CO)c12
InChIKey: WYACDGIMOLWRBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.96, ALogP 2.9, HBA 8, HBD 4, PSA 150.32, QED 0.26
Compound (SMILES): CCc1cccc(N2CCN(CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: VJKSHVBEJFBNJR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 0.842 nM (pChEMBL 9.069999694824219)
Descriptors: MW 490.09, ALogP 5.49, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OCCN1CCCCC1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: GTNNCQYBQQUTKI-FKEBYFGASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.53, ALogP 2.91, HBA 6, HBD 0, PSA 43.4, QED 0.69
Compound (SMILES): COc1ccc2c(NCCNc3nc(-c4ccncc4F)cc(=O)n3C)c3c(nc2c1)CCCC3
InChIKey: VOMWTQRDDZXWAM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 474.54, ALogP 3.94, HBA 8, HBD 2, PSA 93.96, QED 0.39
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@H]1N(C2)C[C@H]3OC(=O)c1cccc2ccccc12
InChIKey: UJJQSJGABQDJMQ-UGQOYBTKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.54, ALogP 4.21, HBA 7, HBD 0, PSA 66.46, QED 0.41
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)N4CCCC4)cc3)nc12
InChIKey: DKOULUBCLGBNCT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.52, ALogP 3.65, HBA 6, HBD 2, PSA 97.03, QED 0.58
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(F)c1
InChIKey: OXTPAAODKNTIDX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 290.3, ALogP 3.4, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccn[nH]3)cc2=O)C(C)(C)C1
InChIKey: BTXXCWMYMCIZSO-YDONVPIESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.6, ALogP 3.23, HBA 6, HBD 2, PSA 104.11, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: RMFIQVCDYMZGGJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.87, ALogP 3.52, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1CC
InChIKey: USANDOAEVNQHRL-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 50.65 nM (pChEMBL 7.289999961853027)
Descriptors: MW 452.53, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.62
Compound (SMILES): CN(C)Cc1cccc(OC[C@H]2O[C@@H](n3cc(Br)c4c(N)ncnc43)[C@@H](F)[C@@H]2O)c1
InChIKey: VTWXAJYTMNGYFG-XNWPKKHHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.34, ALogP 2.51, HBA 8, HBD 2, PSA 98.66, QED 0.56
Compound (SMILES): COc1ccccc1Nc1nccc(-c2cc3c([nH]2)C2(CCN(C(=O)C#CN(C)C)CC2)CNC3=O)n1
InChIKey: HXUNBLWPPKQBAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 499.58, ALogP 2.35, HBA 7, HBD 3, PSA 115.48, QED 0.37
Compound (SMILES): Cn1c(NCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: MRTJLCAXJOFAEM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.63, ALogP 5.35, HBA 7, HBD 2, PSA 84.73, QED 0.3
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccccn2)on1
InChIKey: AGDPLLBDGSNYIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 481.36, ALogP 5.27, HBA 6, HBD 1, PSA 85.84, QED 0.39