lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: USHDMBORVPBQME-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 118.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 531.58, ALogP 0.39, HBA 12, HBD 2, PSA 203.33, QED 0.24
Compound (SMILES): CCn1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: JKZCWSBCVVAWDE-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 504.64, ALogP 2.99, HBA 8, HBD 3, PSA 104.54, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccsc2)no1)c1ccccc1F
InChIKey: DDDVQRJWIYOYII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.36, ALogP 3.34, HBA 5, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(c3)C(C)(C)NC4=O)n2)CC1
InChIKey: UBPVHGGUCIFNOM-QAQDUYKDSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 409.53, ALogP 3.08, HBA 6, HBD 3, PSA 88.17, QED 0.61
Compound (SMILES): O=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: MACFXELYCBWKGT-WPNCQGPHSA-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 636.47, ALogP -0.28, HBA 18, HBD 11, PSA 310.66, QED 0.09
Compound (SMILES): Nc1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: YGYDNZPYNRYYPK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 253.23, ALogP 3.43, HBA 3, HBD 2, PSA 50.94, QED 0.86
Compound (SMILES): CNC(=O)c1cccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1
InChIKey: IVQOYYMKRFTWGG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): [2H]C([2H])([2H])c1cc(/C=C/C#N)cc(C([2H])([2H])[2H])c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-XDMLVRQJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): O=C(c1cc([N+](=O)[O-])c(N2CC[C@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: PAYGCTNLNYACRP-LBPRGKRZSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.45, ALogP 1.87, HBA 7, HBD 1, PSA 96.15, QED 0.63
Compound (SMILES): CCCn1cc(-n2c(CC)c(C(=O)Nc3cccc(C(=O)NO)c3)c3cc(OC)c(Cl)cc32)cn1
InChIKey: FXTKPKXTQRXWNC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 495.97, ALogP 4.83, HBA 7, HBD 3, PSA 110.41, QED 0.24
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(F)(C4CC4)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: VZECGCSYWWGFNX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.37, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): O=C(CCCc1ccc(-c2ccc(F)nc2)cc1)Nc1ccc(F)cc1
InChIKey: XOXUTSBAPRYEJA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.38, ALogP 4.99, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: MSQRZTMIBDCJSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-Scopolamine from human M1 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 683.31, ALogP 5.14, HBA 8, HBD 2, PSA 114.2, QED 0.21
Compound (SMILES): CCCCCCN(C)CCn1cc(-c2cccc(C(=O)O)c2)nn1
InChIKey: SUDVQZRLNWDOFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin)
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.43, ALogP 3.16, HBA 5, HBD 1, PSA 71.25, QED 0.68
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OC)nc2N1C(C)C
InChIKey: VUIUNIVHGJTHDF-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.04, ALogP 3.6, HBA 8, HBD 1, PSA 77.07, QED 0.66
Compound (SMILES): COc1cc(-c2c(C)n[nH]c2C)cc(Cl)c1Nc1ccsc1C(=O)O
InChIKey: VNTQGPAYQTYFFF-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 377.85, ALogP 4.86, HBA 5, HBD 3, PSA 87.24, QED 0.59
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C(F)(F)F)c2)n1
InChIKey: FYZAFLVJXAZOKD-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.37, ALogP 3.46, HBA 5, HBD 2, PSA 75.6, QED 0.71
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1[N+](=O)[O-]
InChIKey: SJEQGNQOJHPKJP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 246.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 548.61, ALogP 4.47, HBA 10, HBD 0, PSA 115.34, QED 0.21
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCOC)C(=O)Cc2ccc(F)cc2)cc1
InChIKey: WYMYLDGJEJMJEM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse JJ74.A1 cells assessed as reduction in LPS/ATP-induced IL-1 beta release pretreated with LPS for 4.5 hrs followed by compound addition for 30 mins prior to ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 575.08, ALogP 7.3, HBA 4, HBD 1, PSA 67.87, QED 0.18
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: WGUSFXWMQGYBMI-MRXNPFEDSA-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 = 13.97 nM (pChEMBL 7.860000133514404)
Descriptors: MW 456.55, ALogP 4.43, HBA 8, HBD 2, PSA 91.21, QED 0.46
Compound (SMILES): CCCc1cc(C(=O)NCc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: TZPAMSKCCICTCV-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 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 392.46, ALogP 2.93, HBA 5, HBD 3, PSA 96.25, QED 0.41
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(C)C(=O)N3)n1
InChIKey: SFEYFGFRMITMDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 385.49, ALogP 3.22, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): CC(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: DUVFCBRMDIBOJV-QGZVFWFLSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 3.09, HBA 8, HBD 3, PSA 118.29, QED 0.56
Compound (SMILES): O=C(c1cnc(N2CC[C@H](CO)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: SAMQRKHSLVWUCK-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 351.47, ALogP 1.6, HBA 6, HBD 1, PSA 65.9, QED 0.9
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(N)=O
InChIKey: FIYNVGNMDVLTLB-IAXKEJLGSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 466.54, ALogP 2.43, HBA 5, HBD 5, PSA 146.54, QED 0.17
Compound (SMILES): O=C1CC(C2CC2)CN1CCN(CCc1ccc2nc[nH]c2c1)CC1CCC1
InChIKey: LUIKZBMOTZVGOV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.54, ALogP 3.47, HBA 3, HBD 1, PSA 52.23, QED 0.72
Compound (SMILES): O=C(NNC(=O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1)Nc1ccccc1
InChIKey: JBILJNLULSNZND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 129.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.55, ALogP 4.22, HBA 5, HBD 3, PSA 89.85, QED 0.38
Compound (SMILES): Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N2CCCC2c2ccccc2Br)n1
InChIKey: DZZMUGFFAZZVFF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human CypA assessed as dissociation constant by SPR method
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 527.43, ALogP 2.63, HBA 7, HBD 2, PSA 122.27, QED 0.46
Compound (SMILES): Cl.O=C(Cc1ccccc1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: HIMVJUVDIVDSMH-RKGTXJDOSA-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 = 15.61 nM (pChEMBL 7.809999942779541)
Descriptors: MW 484.51, ALogP 4.42, HBA 7, HBD 1, PSA 77.63, QED 0.37
Compound (SMILES): O=c1[nH]c2cccc(CCN(CCc3cnn(C(F)F)c3)CC3CCC3)c2[nH]1
InChIKey: QPGUPKULQYXKNZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.45, ALogP 3.34, HBA 4, HBD 2, PSA 69.71, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nncs2)cc1
InChIKey: UAEYGEPZOPXNNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 143.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 299.34, ALogP 0.83, HBA 6, HBD 3, PSA 127.07, QED 0.77
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(C)c2cccc(C)c2)n1
InChIKey: NWNDGMMJTSETJX-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 337.43, ALogP 3.31, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCCC1c1ccccc1
InChIKey: PWRMCPRDMQFLRX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to SMYD3 (unknown origin) assessed as dissociation constant by GCI biosensor based analysis
Measurement: Kd ~ 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 308.43, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN(C)CCSSCCNC(=O)C1CCCN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C1
InChIKey: UKBAKSHRJHOHKZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.48, ALogP 3.61, HBA 6, HBD 2, PSA 72.88, QED 0.42
Compound (SMILES): COc1cccc(-c2cc3[nH]nc(/C=C/c4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)c3cc2C)c1F
InChIKey: GGRMPCPQTYHFQB-WGIQPIAHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 498.6, ALogP 5.68, HBA 4, HBD 2, PSA 70.25, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChIKey: HMTAHNDPLDKYJT-CBBWQLFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 204.36, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CC[C@H](O)C1
InChIKey: AEUSQNFDADNCHQ-GPUOULLFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.55, ALogP 4.9, HBA 4, HBD 1, PSA 45.59, QED 0.62
Compound (SMILES): C=C(F)C(=O)N1CCC2(CC1)C(=O)Nc1ncc(-c3ccc4c(c3)OCO4)cc12
InChIKey: MNSRNGNTKNNBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly (Glu:Tyr) as substrate in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.39, ALogP 2.77, HBA 5, HBD 1, PSA 80.76, QED 0.79
Compound (SMILES): CCn1nccc1-c1cc(C#N)c2c(C(F)F)nn(-c3ccccc3)c2n1
InChIKey: JQGZUNZRNXCOST-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 364.36, ALogP 4.11, HBA 6, HBD 0, PSA 72.32, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C1=O
InChIKey: BRHLBDQZYXGHRJ-NACPNXDRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1335.02
Compound (SMILES): COc1cc(/C=C/c2cccc(/C(N)=N/O)c2)cc(OC)c1OC
InChIKey: XDORLXJVZGRIQV-BQYQJAHWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 2.98, HBA 5, HBD 2, PSA 86.3, QED 0.28
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2c(S)nnc2SC1
InChIKey: MEKPYYSXKWGWRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by luminescence kinase assay
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 468.57, ALogP 4.49, HBA 9, HBD 1, PSA 77.96, QED 0.31
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2cccc(N)c2)cn1
InChIKey: ROQFVBHLGRGANE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 616.61, ALogP 5.55, HBA 11, HBD 2, PSA 148.02, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)N4CCOCC4)CC3)cc2)CC1
InChIKey: KHIHFXGHJUADQO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.64, ALogP 4.75, HBA 5, HBD 0, PSA 68.31, QED 0.6
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@H]3CCCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XWMXABITTGTRDD-IBDYFIJFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.54, ALogP 2.74, HBA 7, HBD 2, PSA 119.03, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: HQTHUHXZPVLETI-NRFANRHFSA-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 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 571.07, ALogP 5.41, HBA 8, HBD 1, PSA 89.71, QED 0.29
Compound (SMILES): Fc1ccc(-c2ccc(SCCc3nc4cc(F)ccc4[nH]3)nc2)cc1
InChIKey: RXEBOBHJGIAPJO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.42, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): COc1cc(-c2cc(-c3cnn(S(C)(=O)=O)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: HTENZTLQBXPFOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.48, ALogP 2.57, HBA 8, HBD 1, PSA 120.41, QED 0.58
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3cccnc3)cc12
InChIKey: BUUFTDBRBYKRLY-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: LLPBQOJNAZETAB-VWLOTQADSA-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 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 555.61, ALogP 4.56, HBA 8, HBD 1, PSA 113.5, QED 0.32
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1
InChIKey: BSPSRPSGDCUBFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 312.37, ALogP 3.69, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1nc(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cn2)nc(C(=O)NCC(=O)O)c1O
InChIKey: SBBJSAOBPMWDHI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.5, ALogP 3.26, HBA 6, HBD 3, PSA 125.3, QED 0.54
Compound (SMILES): N=C(N)N1C[C@H](OCc2cccc(-c3cccc(Br)c3)c2)C[C@H]1C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: PDANJBWDYXIMOE-WDYNHAJCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 as substrate measured after 90 mins by HPLC analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 569.5, ALogP 6.27, HBA 3, HBD 3, PSA 91.44, QED 0.18
Compound (SMILES): CCc1ccc(-c2cc(CNC3CCN(c4ccccc4C(N)=O)C3)c(OC)cc2F)s1
InChIKey: XSIKSZJWRAANAQ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 453.58, ALogP 4.59, HBA 5, HBD 2, PSA 67.59, QED 0.52
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1Br
InChIKey: PIVUFHVOPXJANX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 582.51, ALogP 5.33, HBA 8, HBD 0, PSA 72.2, QED 0.27
Compound (SMILES): O=C(NC1CC(F)(F)C1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: KHAQFJMOHVOWKG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 338.36, ALogP 4.43, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1OC
InChIKey: MHURJNCOVFLITD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.45, ALogP 3.54, HBA 6, HBD 1, PSA 70.04, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(/C=C/C(=O)Nc4ccccc4N)cc3C2=O)cc1
InChIKey: FVOZAZNNPUYJFH-ZDOKOIINSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 5.26, HBA 5, HBD 2, PSA 81.42, QED 0.43
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(N2C[C@H]3CNC[C@H]3C2)nc1Nc1cccc(CCC(=O)O)c1
InChIKey: NJVKIOKXVVDCNM-GASCZTMLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 445.45, ALogP 3.39, HBA 6, HBD 3, PSA 101.28, QED 0.63
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)ncc2C2CCNCC2)CC1
InChIKey: LEFXTPJPZFTBEZ-KOMQPUFPSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.48, ALogP 3.82, HBA 7, HBD 4, PSA 94.99, QED 0.57
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccnn4C)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: WFFCQBCJRQLOPN-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.48, ALogP 3.2, HBA 7, HBD 1, PSA 79.18, QED 0.74
Compound (SMILES): Cn1cncc1C1CCN(c2c(C#N)cccc2-c2ccc(F)nc2)CC1
InChIKey: IUBVPNGSCDYBJU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of QPCTL (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 361.42, ALogP 3.88, HBA 5, HBD 0, PSA 57.74, QED 0.66
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(N2C[C@H]3CNC[C@H]3C2)nc1Nc1ccccc1Br
InChIKey: HPSLWRRTNGOCLL-TXEJJXNPSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 452.28, ALogP 4.13, HBA 5, HBD 2, PSA 63.98, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIKey: UFOBPSKBXRQPGK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 465.12, ALogP 3.72, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(C)cn3)s2)c(O)c2ccccc21
InChIKey: WFQXOCNQZPZBFT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus gyrase
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.46, ALogP 3.2, HBA 8, HBD 2, PSA 110, QED 0.54
Compound (SMILES): CC(C)CCNC(=O)Nc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIKey: VUFIUJSALFQWOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.39, ALogP 0.88, HBA 5, HBD 4, PSA 127.84, QED 0.61
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1)c1ccccc1
InChIKey: NLRYERQWOURFIJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 405.5, ALogP 2.94, HBA 5, HBD 1, PSA 75.43, QED 0.71
Compound (SMILES): COCn1cc(-n2c(C)c(C(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIKey: PMBGGDBLKCBLMH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.45, ALogP 3.7, HBA 7, HBD 2, PSA 107.61, QED 0.46
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cc(Cl)c(F)cn4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: XBHWMWVUZMCDFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.85, ALogP 4.62, HBA 7, HBD 0, PSA 86.03, QED 0.37
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: UYQYZLPZNAUGRU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 517.63, ALogP 4.47, HBA 8, HBD 0, PSA 65.4, QED 0.32
Compound (SMILES): Cc1cc(Br)ccc1CNc1nc2c(c(=O)[nH]1)CN(Cc1cccc(C#N)c1)[C@H](C)C2
InChIKey: FUEDEGMGUUCSKZ-MRXNPFEDSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 478.39, ALogP 4.27, HBA 5, HBD 2, PSA 84.81, QED 0.57
Compound (SMILES): Cc1cc(N2CCOC(C(F)(F)F)C2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: MGKKEBAWGOYWGX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 455.45, ALogP 4.01, HBA 5, HBD 1, PSA 63.69, QED 0.67
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(/C=C/c3cc(OC)c(O)c(OC)c3)nc2c1
InChIKey: ZUMMPPIQKMVISB-AATRIKPKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.39, ALogP 2.83, HBA 7, HBD 2, PSA 102.9, QED 0.67
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccc(N)nc1
InChIKey: QYVBVRUTXXWDEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 484.57, ALogP 6.16, HBA 8, HBD 3, PSA 125.43, QED 0.26
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1OC
InChIKey: WUEQHFQPHRJMQU-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 400.48, ALogP 4.17, HBA 5, HBD 2, PSA 66.49, QED 0.61
Compound (SMILES): CC(Nc1nc(-c2cccnc2)cnc1N)c1ccccc1
InChIKey: NLGZGOLVNSVVME-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 291.36, ALogP 3.29, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CCc1oncc1-c1csc(C(=O)NC[C@@H](N)C(=O)O)n1
InChIKey: LOPWWXKNZNGXIG-SSDOTTSWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 310.34, ALogP 0.5, HBA 7, HBD 3, PSA 131.34, QED 0.71
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@@H]1C
InChIKey: DTEKTGDVSARYDS-NSHDSACASA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of VRK1 (3 to 364 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3)-R3 cells
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)c(Cl)cc1Br
InChIKey: PIZQZRJRODEVEK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 439.11, ALogP 4.56, HBA 3, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCC(N4CCCC4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: KRLAUQHQUZMVNX-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 607.89, ALogP 5.63, HBA 9, HBD 1, PSA 69.23, QED 0.33
Compound (SMILES): COc1ccc(S(=N)(=O)/C=C/c2ccccc2F)nc1
InChIKey: JSJBCNVPVKMLNC-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 = 6792 nM (pChEMBL 5.170000076293945)
Descriptors: MW 292.34, ALogP 3.31, HBA 4, HBD 1, PSA 63.04, QED 0.94
Compound (SMILES): Cl.[2H]c1ccc2nc3c(c(N)c2c1)CCCC3
InChIKey: ZUFVXZVXEJHHBN-RWQOXAPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): O=C(O)C1=C(C[Se]c2ccccc2C(=O)Nc2ccccc2)CS[C@@H]2[C@H](NCc3ccccc3)C(=O)N12
InChIKey: WNISXUNWDYZRFM-YIXXDRMTSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate assessed as residual activity preincubated for 15 mins followed by substrate addition by absorbance based assay
Measurement: IC50 = 37830 nM (pChEMBL 4.420000076293945)
Descriptors: MW 578.55
Compound (SMILES): COc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=S)NCCCn2cncc2C)cc1OC
InChIKey: TYZOKHFIWVHAOF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 19.67 nM (pChEMBL 7.710000038146973)
Descriptors: MW 469.57, ALogP 4.09, HBA 7, HBD 1, PSA 94.69, QED 0.21
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2C)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: HEQCFUVHCILWMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 473.54, ALogP 2.45, HBA 10, HBD 3, PSA 136.11, QED 0.39
Compound (SMILES): CCOCc1nc2c(N)nc(C)c(Sc3c(OC)cc(CN(C)C)cc3OC)c2[nH]1
InChIKey: MQMSEJVXCYUJPE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP reporter gene using Quanti-blue as substrate preincubated for 20 hrs followed by substrate addition and measured after 1 hr by spectrophotometric analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.56, ALogP 3.62, HBA 8, HBD 2, PSA 98.52, QED 0.53
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCN4CCCC4C3)nc2cc1OCCCN1CCCCC1
InChIKey: WTZJIVHSVDJQPQ-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 579.83, ALogP 4.49, HBA 9, HBD 0, PSA 60.44, QED 0.38
Compound (SMILES): CN1C(=O)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)[C@@H]1c1ccccc1
InChIKey: LFWWCQUMVDUXSY-QPPBQGQZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.56, ALogP 2.36, HBA 6, HBD 1, PSA 95.74, QED 0.63
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2ccncc2)c1=O
InChIKey: OHYZUFKRNFRSLZ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.33, ALogP 0.55, HBA 7, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC2(CCN(Cc3ccccc3)C2)C1
InChIKey: VKQVCQHCQMFBNJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.38, ALogP 2.3, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cn1nccc1-c1nc(C2CCOCC2)c(Cl)c(=O)[nH]1
InChIKey: PMLCKQHWALZSEC-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of GST full length human CDC7 (1 to 574 residues) expressed in baculovirus expression system
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 294.74, ALogP 1.72, HBA 5, HBD 1, PSA 72.8, QED 0.92
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCSC(c2ccccc2)C1
InChIKey: DHEFEONZMULWAT-QLFWGZPUSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 679.75, ALogP 5.58, HBA 6, HBD 3, PSA 127.25, QED 0.28
Compound (SMILES): CC1(C)C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: XSQULRXVDIMIIO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.59, ALogP 4.18, HBA 5, HBD 1, PSA 92.94, QED 0.51
Compound (SMILES): COc1cc(-c2cc(-c3cnn(CCN4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: BRMUKNQSTHAMTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.55, ALogP 3.1, HBA 8, HBD 1, PSA 98.74, QED 0.5
Compound (SMILES): O=C(O)CCCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: VAMYAVXFDDZHTC-XYWHTSSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 551.56, ALogP 6.07, HBA 5, HBD 4, PSA 125.99, QED 0.24
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc6ccccc56)c3F)COC(C)(C)C4)C2)C1
InChIKey: PEGXZPYERRZQCH-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.58, ALogP 4.82, HBA 5, HBD 1, PSA 65.9, QED 0.54
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(OCCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: AVLNYEALQBDEPD-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 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 454.53, ALogP 5.11, HBA 6, HBD 3, PSA 113.3, QED 0.15
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: HBWNQVHVIQTBPP-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 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 362.43, ALogP 3.75, HBA 5, HBD 3, PSA 104.07, QED 0.27
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)sc3c2)c1
InChIKey: PEHUFHHZPWTSRG-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.53, ALogP 3.76, HBA 7, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)c1cc2nccc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2n1
InChIKey: SVICCKINKGIZIF-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 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 464.47, ALogP 4.72, HBA 6, HBD 1, PSA 77.75, QED 0.39
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c(-c3cccc(Cl)c3Cl)ccc3c2CCC3)c1
InChIKey: PABQSMRUACLLSU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.41, ALogP 5.48, HBA 5, HBD 3, PSA 108.64, QED 0.42