lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)[O-])cc3)nn2)c1.C[N+](C)(C)CCO
InChIKey: FRZJKHSTKUHAIB-UHFFFAOYSA-M
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.49, ALogP 3.48, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Br)cc21)c1ccc2ccccc2c1
InChIKey: BUJXBVBCJPCOGF-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 382.21, ALogP 4.39, HBA 4, HBD 0, PSA 52.21, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CC(O)(c2ccccc2)C3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KVDXYOXQVATLLQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.52, ALogP 2.41, HBA 6, HBD 2, PSA 104.11, QED 0.64
Compound (SMILES): Nc1nnc(CCSCCc2nnc(NC(=O)CC34CC5CC(CC(C5)C3)C4)[se]2)[se]1
InChIKey: JZCCCVLUBSOCCJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.47
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(F)cc3F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: AGBCMUTZOLXZNP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.45, ALogP 1.99, HBA 6, HBD 1, PSA 87.12, QED 0.67
Compound (SMILES): O=c1cc(Cl)sn1-c1ccc([N+](=O)[O-])cc1
InChIKey: RBOAUBASDMUWJM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant GST-tagged PCAF (32 residues) (unknown origin) expressed in Escherichia coli using radiolabelled acetyl-CoA as substrate after 20 mins by TopCount scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 256.67, ALogP 2.46, HBA 5, HBD 0, PSA 65.14, QED 0.61
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: OAGFMYNXEMDIGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 386.47, ALogP 2.1, HBA 4, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QQVDFMQGDWONCM-RCCKNPSSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2669 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.39, ALogP 1.47, HBA 6, HBD 3, PSA 130.72, QED 0.4
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XADHZGACMQLWMK-YLFKDTNTSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1580.72
Compound (SMILES): COc1cc2[nH]c(-c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)cc2cc1C#N
InChIKey: LXYWOOBKIKICMZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 437.43, ALogP 5.25, HBA 5, HBD 1, PSA 79.52, QED 0.47
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(-c4cnn5c4CNCC5)cc3)sc2n1
InChIKey: ZBQMCHDZBBWHKL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 432.55, ALogP 3.13, HBA 7, HBD 3, PSA 97.86, QED 0.45
Compound (SMILES): CCc1cc(=O)[nH]c(-n2ncc(C(=O)NCCc3ccccc3)c2C)n1
InChIKey: WNIOWBSQGQKWNC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 351.41, ALogP 1.8, HBA 5, HBD 2, PSA 92.67, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c(OC)n1
InChIKey: MPJJPFZURSBTPF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 494.5, ALogP 4.55, HBA 7, HBD 1, PSA 96.71, QED 0.51
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl
InChIKey: LSGZKTOWUVXKBP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 487.99, ALogP 4.56, HBA 8, HBD 1, PSA 90.22, QED 0.56
Compound (SMILES): CCNC(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl
InChIKey: AOWSGPGKQQBWGA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 401.51, ALogP 2.85, HBA 6, HBD 2, PSA 102.15, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C#N)c4)cc3)CC2)cc1
InChIKey: LTFUTVDGOBKNTI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 590.68, ALogP 4.07, HBA 9, HBD 0, PSA 139.43, QED 0.29
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(Br)cc21
InChIKey: PCXKTPCUDYZJQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.26, ALogP 3.53, HBA 6, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): Cc1cc(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c2cc(F)ccc2n1
InChIKey: AAJQONBEZYHVFL-CJNGLKHVSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 476.48, ALogP 3.8, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIKey: VMXLGWMKRLTPMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 615.49, ALogP 6.01, HBA 7, HBD 1, PSA 93.01, QED 0.25
Compound (SMILES): CC1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: DDEGJXNGHIGTRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 282.37, ALogP 1.21, HBA 3, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCCN(C)CCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: UBKZGMKMXJGWSA-FMQUCBEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 627.78, ALogP 7.7, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](F)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: QHGKCIGKBHWFKM-WLDRUBBVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells by IFN reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: BZMZFEYXDNNUMG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.45, ALogP 3.38, HBA 7, HBD 1, PSA 77.75, QED 0.76
Compound (SMILES): COc1ccc(OC)c(CC(C)n2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c1
InChIKey: MQSYMKAYRWSBQB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 492.62, ALogP 2.44, HBA 8, HBD 0, PSA 93.97, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccoc2)cc1
InChIKey: XNTBUHUQAZJESK-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 81480 nM (pChEMBL 4.090000152587891)
Descriptors: MW 282.28, ALogP 1.67, HBA 5, HBD 1, PSA 102.45, QED 0.66
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CCC(N)CC4)c4ccccc43)CC2)CC1
InChIKey: QGUZGYQHAUOCCK-WZJNIGMMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 436.69, ALogP 5.42, HBA 4, HBD 1, PSA 37.43, QED 0.68
Compound (SMILES): O[C@@H]1c2nonc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: QUTNWXFWWQHIQE-XZJROXQQSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 294.31, ALogP 2.13, HBA 6, HBD 1, PSA 76.97, QED 0.74
Compound (SMILES): Cc1cc(NN)n2nc(SCCc3ccccc3)nc2n1
InChIKey: UKCWCEDPRRFXQT-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 assay
Measurement: IC50 = 15630 nM (pChEMBL 4.809999942779541)
Descriptors: MW 300.39, ALogP 2.05, HBA 7, HBD 2, PSA 81.13, QED 0.43
Compound (SMILES): O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: PZDOWFGHCNHPQD-OQPGPFOOSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.3, ALogP -5.55, HBA 11, HBD 8, PSA 197.37, QED 0.2
Compound (SMILES): COc1cc(N2CCC(C(O)Cn3ccc(C(F)(F)F)n3)CC2)ccc1Cl
InChIKey: PFIZYZZSKHMEMT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of human [125I]-MIP-1alpha from CCR1 in human THP-1 cells incubated for 30 mins by radioligand binding assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 403.83, ALogP 3.84, HBA 5, HBD 1, PSA 50.52, QED 0.82
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N/N=C2\CCc3cccc(O)c32)cc1
InChIKey: YBKVAVAQQUEYIH-HIXSDJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.51, ALogP 3.3, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): Brc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: BBICIXDOMKPLKH-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 231000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 292.18, ALogP 2.41, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)NCCCCCCCn1cc(-c2cccnc2)nn1
InChIKey: PUVQXWDISSVRJN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 483.57, ALogP 5.09, HBA 6, HBD 2, PSA 110, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: JEBHEQAGJNWHLB-OOUDVJKPSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a (unknown origin) using Ac-QGRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3722.25
Compound (SMILES): CN1CCOc2c1cnn1c(-c3cccc(C(=O)NCC4CCNCC4)n3)nnc21
InChIKey: NGYBRZXELVDHMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.47, ALogP 0.74, HBA 9, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN)CC2)n1
InChIKey: RMDPHBMJWCHFPQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 553.6, ALogP 0.4, HBA 12, HBD 1, PSA 144.83, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc2[nH]c([C@H](N)CC(N)=O)nc2c1
InChIKey: BNVAWQMOOOUVEF-SECBINFHSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.34, ALogP 1.74, HBA 3, HBD 3, PSA 97.79, QED 0.78
Compound (SMILES): Nc1nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc(OCC2CCCCC2)c1N=O
InChIKey: BOCJDTQHHGUTIM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T (unknown origin)
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.52, ALogP 2.43, HBA 10, HBD 4, PSA 168.89, QED 0.4
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cc(N6CCOCC6)nc(N)n5)CC4)cc3n2)cc1Cl
InChIKey: NCQZHMHYSJERLL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.05, ALogP 3.21, HBA 11, HBD 1, PSA 106.51, QED 0.38
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCCC1
InChIKey: QBHXXTZMOJLAGL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 260.12, ALogP 2.94, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2cccc(O)c2F)cc(-n2cccn2)c1
InChIKey: CZCYHWRIOVFXFU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.4, ALogP 1.65, HBA 6, HBD 3, PSA 113.32, QED 0.57
Compound (SMILES): COCC(C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIKey: BNKMAJNPAKLWPN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.44, ALogP 2.19, HBA 7, HBD 1, PSA 97.52, QED 0.64
Compound (SMILES): C=Cc1onc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIKey: ZQNRUUVTMQPTKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 307.35, ALogP 4.67, HBA 4, HBD 0, PSA 44.49, QED 0.69
Compound (SMILES): Cn1ccnc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIKey: SDJSEMKOEAKCCS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.22, ALogP 0.59, HBA 6, HBD 1, PSA 70.05, QED 0.87
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(F)c1.Cl
InChIKey: DKWRTDSZAKEHNG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.56, ALogP 5.33, HBA 2, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): CCOc1c(Cl)cc(-c2c[nH]c(-c3ccc(C(=O)O)cc3)n2)cc1Cl
InChIKey: LMKDPHVIITXSQW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 377.23, ALogP 5.15, HBA 3, HBD 2, PSA 75.21, QED 0.65
Compound (SMILES): COCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: DGLAFTALBNGMJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.56, ALogP 4.91, HBA 8, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCS(=O)(=O)CC5)cc4)nc(Oc4ccccc4)c23)n1
InChIKey: FSYYQXDCVCDINW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.63, ALogP 4.23, HBA 10, HBD 3, PSA 138.02, QED 0.27
Compound (SMILES): CC(C)Oc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1
InChIKey: XLCHRACPQUYTEB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 561.63, ALogP 4.96, HBA 8, HBD 5, PSA 133.06, QED 0.18
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1)OCc1ccccc1
InChIKey: VICYRHHEPALLBZ-RHIJFGJISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 549.63, ALogP 5.87, HBA 5, HBD 2, PSA 110.57, QED 0.17
Compound (SMILES): Cc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1
InChIKey: PKZOIWHEQLERMA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF in human Calu6 cells assessed as reduction MEK phosphorylation measured after 1 hr by sandwich ELISA
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 498.53, ALogP 3.45, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): Cc1ccc(CCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1.[Br-]
InChIKey: CXJRGZPCHRZTSO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 470.63, ALogP 5.02, HBA 3, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(-c1cnc(N)[nH]1)cn2S(=O)(=O)c1cccc(F)c1.Cl
InChIKey: RNLYMPHHJGSQOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 7079 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.41, ALogP 3, HBA 6, HBD 2, PSA 103, QED 0.56
Compound (SMILES): CO[C@H](C)C(=O)N1Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2CC1C.O=C(O)C(F)(F)F
InChIKey: WMPCUMUEKSHDBI-NUNOUFIPSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 525.55, ALogP 3.79, HBA 7, HBD 1, PSA 79.82, QED 0.53
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1
InChIKey: GAKSHNAOHQIPHD-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.63, ALogP 3.76, HBA 6, HBD 2, PSA 80.81, QED 0.68
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@@H](C(=O)N(C)CC(C)(C)O)CC3)ccc2n1
InChIKey: XKECDFCWXCYSDP-RLLQIKCJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 557.66, ALogP 6.22, HBA 6, HBD 3, PSA 104.37, QED 0.3
Compound (SMILES): CN(C1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: LXQFHCYXGDMSPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 540.72, ALogP 3.53, HBA 8, HBD 1, PSA 94.66, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(C3CC3)n2)cc1
InChIKey: WAEPYKPAYATIQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 265.29, ALogP 1.26, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): CN(C)CC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
InChIKey: KGIMORUVHGWOCV-QEEYODRMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 559.33, ALogP 5.49, HBA 6, HBD 2, PSA 75.33, QED 0.4
Compound (SMILES): Clc1ccc(/N=c2/c3c4c(ccc3cc3n2CCc2cc5c(cc2-3)OCO5)OCO4)cc1
InChIKey: TVULABRWFXJAGA-RFBIWTDZSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 444.87, ALogP 5.21, HBA 6, HBD 0, PSA 54.21, QED 0.4
Compound (SMILES): CCCC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: HEWBJUZWTAYGRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 282.39, ALogP 3.09, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): COc1ccc(C2C=C(c3cccc4ccccc34)Nc3nncn32)cc1
InChIKey: IWLZFMVSYDNNEY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.41, ALogP 4.5, HBA 5, HBD 1, PSA 51.97, QED 0.59
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc2)nc2ccccc21
InChIKey: CWHFIIXRJARLHX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.95, ALogP 6.15, HBA 4, HBD 2, PSA 68.18, QED 0.36
Compound (SMILES): N#Cc1ccc(CNc2c(-c3ccc4nccn4c3)nc3cnccn23)cc1
InChIKey: ROYWQUNQKSFKMW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 46110 nM (pChEMBL 4.340000152587891)
Descriptors: MW 365.4, ALogP 3.53, HBA 7, HBD 1, PSA 83.31, QED 0.53
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3cc(C(=O)NCc4cnc[nH]c4=O)c4cnn(C(C)C)c4c3)cn2)CC1
InChIKey: GZBGJLVMYXSKIC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.22, HBA 8, HBD 2, PSA 112.04, QED 0.39
Compound (SMILES): CC(C)Cc1nnc(SCc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1Cc1ccccc1
InChIKey: KLALZRIRNQGYNX-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 524.61, ALogP 7.09, HBA 5, HBD 1, PSA 59.81, QED 0.24
Compound (SMILES): Oc1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)c2cccnc12
InChIKey: AGPMHLXQLDJTMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.32, ALogP 2.57, HBA 6, HBD 1, PSA 67.07, QED 0.77
Compound (SMILES): COC(=O)C[S@+]([O-])c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: PGJOCOOAQOSYGO-WYIRRWHOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 446.96, ALogP 3.91, HBA 5, HBD 1, PSA 83.39, QED 0.46
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: AOGSPOQTLUVJFT-UONOGXRCSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 592.34, ALogP -0.01, HBA 6, HBD 7, PSA 211.23, QED 0.11
Compound (SMILES): COc1ccc(CN2CCN(c3ncc(C#N)cc3NC(=O)c3cn(C)nc3OC)CC2)c(F)c1
InChIKey: WJGUMFFYUNWXDC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.52, ALogP 2.42, HBA 9, HBD 1, PSA 108.54, QED 0.55
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1)NC1CCCCC1
InChIKey: DMCOZKPSGFKLHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.47, ALogP 4.84, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CCS(=O)(=O)c1cc(O)c(NS(=O)(=O)Cc2cc(Cl)cc(Cl)c2)nn1
InChIKey: SVSRUBJJXNRUNV-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.3, ALogP 2.22, HBA 7, HBD 2, PSA 126.32, QED 0.73
Compound (SMILES): Cc1nc(N)c2ncn(C3CN(C(=O)c4cc(CC5CCN(C6CCCCCC6)CC5)n(C)n4)C3)c2n1
InChIKey: QIJVISXVDBWWRZ-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovirus infected Sf9 insect cells using biotinylated-p53 peptide (361 to 380 residues) as substrate measured after 50 mins in presence of 70 nM [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 505.67, ALogP 3.12, HBA 9, HBD 1, PSA 110.99, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3c(=O)ccoc3c2)ccc1NC(=O)c1ccc(N(C)C)cc1
InChIKey: MGFZBTWBAHJPEP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.51, ALogP 4.44, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: BOGJVSLMJJJHFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 275.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 454.62, ALogP 5.24, HBA 6, HBD 0, PSA 43.18, QED 0.29
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(COc3ccccc3)cc21
InChIKey: WNVPPLYLKBFISL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.54, ALogP 5.92, HBA 4, HBD 1, PSA 47.28, QED 0.35
Compound (SMILES): COc1ccccc1-c1nnc(SCCCN2CCC3(CC2)CCN(c2ccccc2OC)CC3)n1C
InChIKey: CVFSBPUUIKGUIL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 521.73, ALogP 5.36, HBA 8, HBD 0, PSA 55.65, QED 0.28
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIKey: KWWIBEXHEKAHKD-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 437.78, ALogP 6.89, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)ccc1=O
InChIKey: AEKFTJJMVPOHDE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 492.58, ALogP 4.77, HBA 6, HBD 2, PSA 89.15, QED 0.34
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C
InChIKey: WAFXLEVXZKWOPT-XNFLFYSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 768.79, ALogP 4.46, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@](C)(O)C2)cn1
InChIKey: KOVZHJDLYJLAAG-KSMLVUNXSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.4, ALogP 2.96, HBA 5, HBD 3, PSA 96.37, QED 0.79
Compound (SMILES): O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1cccnc1
InChIKey: ZTDOJPCUIXALSV-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus wild type truncated C-terminal His6 tagged Srt A using Abz-Leu-Pro-Glu-Thr-Gly-Lys(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.42, ALogP 3.39, HBA 8, HBD 1, PSA 110.91, QED 0.31
Compound (SMILES): CC(=O)c1cccc(-c2ccn3nc(NC(=O)c4cccc(Cl)c4)nc3c2)c1
InChIKey: YRWDLHVBQXPFDH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.83, ALogP 4.5, HBA 5, HBD 1, PSA 76.36, QED 0.52
Compound (SMILES): O=C(O)CCCCCCCCCNn1nnc2ccccc21
InChIKey: ZJHPZJHYOWTCSU-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.39, ALogP 3.18, HBA 5, HBD 2, PSA 80.04, QED 0.62
Compound (SMILES): CSc1nnc(CCCO)n1-c1cccc2ccccc12
InChIKey: NHZTZJMJIDRFAV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.4, ALogP 3.07, HBA 5, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-n4cncn4)ccc3s1)CCNC2
InChIKey: UYMXDTPLBREBMG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 467.62, ALogP 3.58, HBA 9, HBD 3, PSA 96.76, QED 0.38
Compound (SMILES): COc1cc(C(O)(CCn2ccnc2)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2OC)cc(OC)n1
InChIKey: HARUWTIOWZSVJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 649.54, ALogP 5.74, HBA 10, HBD 1, PSA 109.98, QED 0.18
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)OC)c(=O)n2C
InChIKey: VPIBPNDQIJRYHF-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.52, ALogP 0.82, HBA 10, HBD 1, PSA 117.38, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4ccccc4o3)c3c(N)ncnc32)C1
InChIKey: RVDPIUBBAZZMPR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 373.42, ALogP 3.39, HBA 6, HBD 1, PSA 90.18, QED 0.56
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(CO)CC4)cc3n2)cc1Cl
InChIKey: HHXDYYCNDIUIHM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 401.89, ALogP 3.88, HBA 6, HBD 1, PSA 59.23, QED 0.7
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(F)cc2)c1
InChIKey: WNTLMMKXVDJUNM-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 340.35, ALogP 4.15, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cnc3scc(C#CC4CC4)n23)cc1
InChIKey: JCNMORLJVKCDDB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.43, ALogP 3.35, HBA 5, HBD 2, PSA 82.22, QED 0.7
Compound (SMILES): C[C@@]12COc3ccc(-c4ccccc4)cc3[C@@H]1CCN2
InChIKey: KHEBXGFMXNWBCP-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 265.36, ALogP 3.58, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N3CCNCC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OXHWRMJOSNXWHZ-PZBRIFFYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 667.84, ALogP 2.29, HBA 9, HBD 6, PSA 160.82, QED 0.21
Compound (SMILES): COCOc1ccc2c(c1OCOC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: NPWPMBBGPVNIJD-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.43, ALogP 3.4, HBA 5, HBD 0, PSA 40.16, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CN(CCCOc1cc3c(cc1OCC1CC1)C1(CCCC1)C(N)=N3)C2
InChIKey: OXEYMVDGMJAFGH-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.61, ALogP 5.08, HBA 6, HBD 1, PSA 69.31, QED 0.53