lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2CC2)C(=O)N1)C(N)=O
InChIKey: QNZCAAPOFHZUQT-ZJZGAYNASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 645.76, ALogP -1.13, HBA 10, HBD 5, PSA 219.74, QED 0.24
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OC(C)C)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: NCMIIGRITWEJLE-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.61, ALogP 4.36, HBA 7, HBD 2, PSA 123.17, QED 0.43
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: MQWWMSBILMYSDV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 523.56, ALogP 4.1, HBA 6, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](N=[N+]=[N-])[C@H]1O
InChIKey: JNFKVLCCOXILRM-QRIZHPKHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 532.5, ALogP 1.17, HBA 11, HBD 3, PSA 167.85, QED 0.21
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CC6(CCC6(F)F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: CKJKCWCKEKBXDN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 559.54, ALogP 4.74, HBA 6, HBD 0, PSA 63.49, QED 0.42
Compound (SMILES): O/N=C1\CCCC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIKey: HKOKQAFBWYEAFA-JVWAILMASA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 407.86, ALogP 4.86, HBA 7, HBD 3, PSA 95.04, QED 0.42
Compound (SMILES): COc1cccc(CCOC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)c1
InChIKey: XRGOLYJSUQAQHN-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.39, ALogP 3.22, HBA 6, HBD 1, PSA 74.22, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)c1
InChIKey: ZLWUDSOXAFPRNO-RCZVLFRGSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 588.03, ALogP 5, HBA 5, HBD 3, PSA 103.43, QED 0.34
Compound (SMILES): CCCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIKey: QNCVWIUWUIVEDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 381.52, ALogP 6.24, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ccc3cnc(Nc4cnn(CCCCCC(=O)NO)c4)nc32)cc1
InChIKey: NTRRQDQMVTVMHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 483.55, ALogP 2.83, HBA 10, HBD 3, PSA 144.03, QED 0.18
Compound (SMILES): Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
InChIKey: LISBHANFFRGXOI-HKBQPEDESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 >= 24300 nM (pChEMBL 4.613999843597412)
Descriptors: MW 562.73, ALogP 7.69, HBA 5, HBD 1, PSA 71.89, QED 0.29
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)CCN1CCCC1
InChIKey: JQHJYGBMLQWJCD-QNGOZBTKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.67, ALogP 5.48, HBA 6, HBD 5, PSA 144.39, QED 0.24
Compound (SMILES): NCc1nnc(O)c2ccc(-c3ccccn3)cc12
InChIKey: HQMYTIBHGICAAC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.28, ALogP 1.86, HBA 5, HBD 2, PSA 84.92, QED 0.73
Compound (SMILES): CN(C)C(=O)c1cc(-c2cnc3[nH]ccc3c2)ccc1N
InChIKey: NYTIYMREXUPYRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 280.33, ALogP 2.51, HBA 3, HBD 2, PSA 75.01, QED 0.71
Compound (SMILES): CN(C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C1COCC1O
InChIKey: XIRMDRHITBXEND-OVQJEUAKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.45, ALogP 3.96, HBA 3, HBD 2, PSA 65.56, QED 0.64
Compound (SMILES): COc1ccccc1-c1ccnc2c1CN(c1ccccc1)C2=O
InChIKey: UQKQCRLFJGJDQX-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.36, ALogP 3.92, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CNC(=O)C(C)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ZEVQOQOJKPDTLT-RCWADLFESA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 429.44, ALogP 4, HBA 2, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): CCc1cc(N2CCC2)nc2cc(F)cc(OCc3cncc(-n4cc(C5CCCO5)c5c(N)ncnc54)c3)c12
InChIKey: PUXXARCYGYVCHQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 539.62, ALogP 5.29, HBA 9, HBD 1, PSA 104.21, QED 0.3
Compound (SMILES): c1coc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: SJUNPBBKTNPXAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 270.29, ALogP 2.05, HBA 5, HBD 1, PSA 67.18, QED 0.77
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CN1CC[C@@H](O)C1
InChIKey: PPPJIKHYTYGAIB-HXUWFJFHSA-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) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 374.48, ALogP 4.3, HBA 4, HBD 1, PSA 45.59, QED 0.72
Compound (SMILES): CC(Sc1nncn1C)c1ccc(F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: RLSBDFZEBZBCSD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 425.41, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: KRAOGCWKHIYGHD-DYLGSBMWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 344.24, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CCN(C(=O)NCc1ccc2[nH]cnc2c1)c1ccc(OCCCCc2ccnc(N)c2)c(OC)c1
InChIKey: XASBFXPZADASBD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.59, ALogP 4.69, HBA 6, HBD 3, PSA 118.39, QED 0.26
Compound (SMILES): COCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: AVNSWNZZYIBDRF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 578.69, ALogP 4.04, HBA 8, HBD 2, PSA 116.76, QED 0.46
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: COHBIHRRXGDKSD-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 358.44, ALogP 1.21, HBA 5, HBD 1, PSA 70.57, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(NC(C)(C)CO)n1
InChIKey: MSBLPNQLFVMEGE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 487.63, ALogP 3, HBA 8, HBD 3, PSA 124.52, QED 0.54
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(C(F)F)cc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: LLXDFYFGVUMKEM-UZLBHIALSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 449.4, ALogP 2.96, HBA 3, HBD 4, PSA 94.22, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OTNYCLMYJRQZES-AFYMLCFISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 1487.73
Compound (SMILES): O=C1CN(C(=O)c2ccc(OCCCN3CCCCC3)cc2)CCN1
InChIKey: LQGZMGPSDPSXNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 345.44, ALogP 1.51, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): C=CCCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIKey: QZGGDCZHEKHFRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 13.11 nM (pChEMBL 7.880000114440918)
Descriptors: MW 554.7, ALogP 5.53, HBA 9, HBD 3, PSA 99.58, QED 0.14
Compound (SMILES): Cc1ccc(-c2[nH]c3c(F)cc(F)cc3c2CCC(=O)N[C@@H]2CCNC2=O)cc1
InChIKey: PKXTUYUIPYXUEP-GOSISDBHSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 397.43, ALogP 3.36, HBA 2, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: WLANVGNTKPNMIW-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 618.05, ALogP 4.82, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): COc1cnc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)nc1
InChIKey: UODPRPZFTXVPTL-LNQQVJPHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 666.64, ALogP 0.79, HBA 16, HBD 3, PSA 184.81, QED 0.21
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)c2ccc(Cl)s2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: FGCNJQQEKOQJBK-ZBNLYPIWSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 653.12, ALogP 4.34, HBA 7, HBD 4, PSA 139.62, QED 0.22
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nc(C)c(C)nc45)C3)n2-c2ccccc2F)nc1
InChIKey: WKQVRVDAGFYXDR-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 537.6, ALogP 5.1, HBA 8, HBD 1, PSA 107.71, QED 0.31
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCO)c12
InChIKey: PSDGLCKPEAGEKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.93, ALogP 3.68, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): CN1CCN(c2cccc(C(O)C(=S)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c2)CC1
InChIKey: BXXZJVZPFHVSIV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 556.71, ALogP 1.89, HBA 8, HBD 1, PSA 85.79, QED 0.44
Compound (SMILES): COC(=O)c1cccc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)n1
InChIKey: WQNOYCNBLWRZSC-DMOAPALPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 693.66, ALogP 1.17, HBA 16, HBD 3, PSA 188.99, QED 0.17
Compound (SMILES): Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)cc(C2CCCCC2)c1
InChIKey: DJOSBFFRDVKYBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.58, ALogP 5.72, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): CC1=C(C(=O)NCc2ccccc2CO)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: AXFPXEVGXVVDSK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 501.97, ALogP 4.68, HBA 7, HBD 4, PSA 111.78, QED 0.31
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3)cc2Cl)N1CC(C)(C)F
InChIKey: BFNWNOMOVAVMFF-CHAGWJKLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 509, ALogP 7.41, HBA 2, HBD 2, PSA 56.33, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: CWYTWOCZUPFXCD-HLPFYSDJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 633.75, ALogP -1.27, HBA 10, HBD 5, PSA 219.74, QED 0.24
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(Cl)cc5Cl)CC4)ccc3C2=O)C(=O)N1
InChIKey: IXUJFBSXUSAZAT-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.4, ALogP 4.13, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5sc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: HDAZKZWGWOKUBP-CXEBNRJLSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.59, ALogP 2.91, HBA 12, HBD 2, PSA 129.37, QED 0.34
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CCSC(N)=N1
InChIKey: FSIYTVBWWROBPT-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.32, ALogP 3.76, HBA 5, HBD 2, PSA 80.37, QED 0.82
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(CCc2ccccc2)CC1)c1ccccc1
InChIKey: DQDLHGVUSMQXRX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 378.56, ALogP 5.16, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CCCn1cc(-c2ccc3c(=O)[nH]nc(CN)c3c2)cn1
InChIKey: HIBBZLJWKQADHF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.33, ALogP 1.66, HBA 5, HBD 2, PSA 89.59, QED 0.76
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(S(N)(=O)=O)cc(C(F)(F)F)n2)c1
InChIKey: XOQHDXJBFXIMOO-LLVKDONJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.46, ALogP 2.47, HBA 7, HBD 2, PSA 132.86, QED 0.57
Compound (SMILES): O=C(C(OC1CNC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: PLWHSFFYGXOESL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.57, ALogP 1.33, HBA 7, HBD 1, PSA 97.41, QED 0.6
Compound (SMILES): CC1(O)CN(c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)n3)c(N3CCC4(CC3)CC4)n2)C1
InChIKey: NJTUKMZJTKIITC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 528.68, ALogP 2.76, HBA 8, HBD 3, PSA 127.76, QED 0.52
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)ccn2)c1
InChIKey: ZEOGOOGZVLEECC-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 407.42, ALogP 4.33, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)c3ccccc3)c2c1
InChIKey: HVDQRLLMNXPXEE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 529.64, ALogP 7.03, HBA 5, HBD 2, PSA 94.28, QED 0.24
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(C(C)C3CCOCC3)c(Cl)c2C1=O
InChIKey: BBJZSZQPSZRLLI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.45, ALogP 4.62, HBA 5, HBD 1, PSA 74.87, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCCCC2)n1
InChIKey: RSICABMOWZWUCD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 528.68, ALogP 3.14, HBA 8, HBD 3, PSA 127.76, QED 0.48
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KYQGKUVAYFDDCW-YFDVULCBSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1310.14
Compound (SMILES): CNc1ccc(-c2c(C(=O)OC)cc3c(c2OC)OCO3)cc1
InChIKey: FMUZUCWGHCKTIY-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to CM5 sensor chip immobilized recombinant full-length TRBP (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 18310 nM (pChEMBL 4.739999771118164)
Descriptors: MW 315.32, ALogP 2.92, HBA 6, HBD 1, PSA 66.02, QED 0.88
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)(C)OCCCC[C@@H]([C@H](O)CNc2ccc(C)cc2)NC1=O
InChIKey: MEGMEUVQMISROQ-FPDJOHNTSA-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 peptide as substrate measured after 90 mins by analytical HPLC analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 577.72, ALogP 1.19, HBA 8, HBD 7, PSA 192.11, QED 0.2
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIKey: WPCXBPHMYDCKEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 9.14 nM (pChEMBL 8.039999961853027)
Descriptors: MW 286.34, ALogP 3.72, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3ccncc3)ncc2=O)C2(CCCC2)C1
InChIKey: ZLGJTNWIWCPEOL-DMDVIOLWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.66, ALogP 4.44, HBA 6, HBD 1, PSA 88.32, QED 0.64
Compound (SMILES): Nc1ncnc2c1c(C1CCCC1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: LFUYNDVFLHMNSM-UWQCJCJPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 518.59, ALogP 4.1, HBA 9, HBD 2, PSA 111.55, QED 0.39
Compound (SMILES): Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccc(Br)cc3)n2)cc1
InChIKey: RJLLAIQCFJYKFD-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 511.5, ALogP 6.99, HBA 7, HBD 0, PSA 62.46, QED 0.16
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C(C)C)ccc1OCCN1CCNCC1
InChIKey: HQOHBYQJVFDQAF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 458.61, ALogP 2.5, HBA 7, HBD 2, PSA 83.89, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C(F)(F)F)cc(C)n(C)c1=O)CC2
InChIKey: CDEOZRKCXDOZGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.33, ALogP 5.49, HBA 5, HBD 0, PSA 68.34, QED 0.46
Compound (SMILES): COc1cccc(CCNC(=O)[C@H](N)Cc2c[nH]cn2)c1
InChIKey: IMEBAGQVBBJXTI-CQSZACIVSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.35, ALogP 0.65, HBA 4, HBD 3, PSA 93.03, QED 0.7
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\c3ccccc3C(C)(C)N2CCCCCC(=O)NCCCCCCCCNC(=O)/N=C(\N)NCCCc2nnc(N)s2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEFDFDSWFJMYGX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 957.32, ALogP 7.79, HBA 10, HBD 5, PSA 223.86, QED 0.01
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCCCc4cccnc4)ncc3c2)CC1
InChIKey: QVQWOEMOKOSJNV-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation using z-GPR-AFC measured after 60 mins by fluorescence assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 587.72, ALogP 5.97, HBA 6, HBD 0, PSA 99.42, QED 0.24
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC[C@@H](O)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: UBHYPPNWVTXZCX-OAQYLSRUSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 539.7, ALogP 3.97, HBA 7, HBD 3, PSA 114.87, QED 0.49
Compound (SMILES): CC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: RRRMHZXLZVEJAR-ONDZYYNLSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 99.3 nM (pChEMBL 7)
Descriptors: MW 529.56, ALogP 7.62, HBA 2, HBD 1, PSA 57.61, QED 0.3
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)[C@@H](c2ccccc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: CVGFFJMDHJFVIT-HXUWFJFHSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 517.93, ALogP 4.18, HBA 9, HBD 5, PSA 167.76, QED 0.24
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N[C@H]6C[C@H](N)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: NWHQEODZVXCGLE-YBYABJTHSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.61, ALogP 2.54, HBA 12, HBD 4, PSA 164.18, QED 0.23
Compound (SMILES): Cc1cc(C)cc([C@@H]2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)o2)c1
InChIKey: PJUHEQROQNUIBK-JOCHJYFZSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Allosteric inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.34, ALogP 5.15, HBA 3, HBD 1, PSA 62.55, QED 0.58
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CCC2)n1
InChIKey: KSDRGWFHSGQXRE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.5, ALogP 2.94, HBA 7, HBD 1, PSA 94.82, QED 0.66
Compound (SMILES): COC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CCCC2
InChIKey: KKYFPPJAWFYSHA-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 360.5, ALogP 4.53, HBA 4, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: MWEDFEMCCVQHQI-OSPHWJPCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.49, ALogP 4.07, HBA 6, HBD 3, PSA 121.93, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CC(O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: AMMQVZPHMBRHME-VHIHIZMYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1355.61
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NCc3ncc(F)cn3)ncnc12
InChIKey: ITANTPKZCVHSNX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 3.4, HBA 7, HBD 1, PSA 76.48, QED 0.62
Compound (SMILES): CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H]3C[C@H]3c3nncn3C)c1)C2=O)N1CC[C@H](F)C1
InChIKey: IRESNYHUUVIZMN-NBUPCJOWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 513.54, ALogP 5.37, HBA 5, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): CCc1cc(N2CCOCC2)c2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: WLKNAOWBEDIWAH-PDYFWAJUSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 588.64, ALogP 3.04, HBA 12, HBD 2, PSA 138.6, QED 0.29
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)[C@H](COCc3ccccc3)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: AKGJERKUDFRVOB-DKHGMYDOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 641.85, ALogP 6.01, HBA 6, HBD 1, PSA 92.08, QED 0.28
Compound (SMILES): Cn1c(NCCCCCCNc2c3c(nc4cc(Br)ccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: VNFQHLBMZUCUBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 561.53, ALogP 6.12, HBA 7, HBD 2, PSA 84.73, QED 0.23
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(F)c3F)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: JLVFDPAKSMROEL-RUZDIDTESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 630.43, ALogP 6.17, HBA 8, HBD 3, PSA 126.94, QED 0.15
Compound (SMILES): O=C(NCc1cn(CC(F)(F)F)cn1)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: MMABZDWNVNURJS-PPUGGXLSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.45, ALogP 6.18, HBA 4, HBD 2, PSA 71.94, QED 0.3
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)[C@@H]2CCCN2)CC4)n1
InChIKey: QGBUROBGVSVRSX-INIZCTEOSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.33, ALogP 3.51, HBA 4, HBD 2, PSA 65.95, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(N3CCCC3)cc2)c(Cl)c1
InChIKey: IZUGBXYWEQVSDD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.92, ALogP 3.24, HBA 4, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)n1)c1ncc(NC2(CO)CC2)nc1N1CCC2(CC1)CC2
InChIKey: BIKGDUSFGBNXRX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 541.68, ALogP 2.62, HBA 9, HBD 3, PSA 140.65, QED 0.46
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: HDGAYMXIRZRHHM-STCFGPAYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.5, ALogP 2.36, HBA 9, HBD 4, PSA 131.34, QED 0.36
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cc(-c3nn[nH]n3)ccc2F)CC1
InChIKey: LMUSRPJMTIMANS-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.38, ALogP 1.67, HBA 6, HBD 2, PSA 89.62, QED 0.75
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2ccc(Cl)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: XKFHXAJTNKQWGE-BKMJKUGQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 485.03, ALogP 3.27, HBA 5, HBD 2, PSA 77.81, QED 0.7
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(Cl)cccc2Cl)cc1F
InChIKey: JPZNJJMGOHWLOX-JMZICWNOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 520.27, ALogP 6.01, HBA 5, HBD 3, PSA 111.45, QED 0.19
Compound (SMILES): CC1=C(C(=O)NCc2cncn2C)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: NQKGRBLUZXVPQU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 475.94, ALogP 3.92, HBA 8, HBD 3, PSA 109.37, QED 0.4
Compound (SMILES): CO[C@H]1CCc2c(-c3cccc(C(=O)Nc4ccc(CNCCNC(C)=O)cn4)c3Cl)cccc21
InChIKey: PFLNDMFIKOZNQN-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.01, ALogP 4.51, HBA 5, HBD 3, PSA 92.35, QED 0.38
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NC(=O)Nc2ccccc2)cc1
InChIKey: OJIDMVBAGDTCKB-SDNWHVSQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 344.41, ALogP 5.51, HBA 2, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): C#CC[C@H](NCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C
InChIKey: QEVQDSOXNYAYCN-KYJUHHDHSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 spike glycoprotein assessed as dissociation constant by SPR analysis
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 520.68, ALogP 4.96, HBA 3, HBD 4, PSA 86.02, QED 0.22
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
InChIKey: HAEVTSQPBFZEOI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 535.6, ALogP 3.07, HBA 8, HBD 2, PSA 111.8, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)N[C@H]2CCNC2=O)c1
InChIKey: IVFVHHILIWRWCS-IBGZPJMESA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.42, ALogP 2.78, HBA 3, HBD 3, PSA 97.78, QED 0.62
Compound (SMILES): CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)ccc2n1
InChIKey: NZZIEWLKBYDRIR-HFLPEKOISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 512.72, ALogP 4.64, HBA 7, HBD 1, PSA 88.32, QED 0.45