lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1F
InChIKey: JULMJMZTVWFIQX-YJBOKZPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by Luminex assay
Measurement: IC50 = 29360 nM (pChEMBL 4.53000020980835)
Descriptors: MW 364.37, ALogP 2.94, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(N4CC(C(F)F)C4)nc(C4CC4)n3)c2)COC1
InChIKey: KUEBHWCYCOJUIJ-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 495.53, ALogP 2.95, HBA 8, HBD 1, PSA 98.06, QED 0.51
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(Cl)cnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1
InChIKey: MWCWTOAPMNWRBE-ABKYZYHSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.07, ALogP 5.68, HBA 6, HBD 1, PSA 66.93, QED 0.57
Compound (SMILES): O=C(NCc1ccc(F)cc1)N1C[C@H](c2ccccc2)N2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1
InChIKey: NSEHGYKYTPIANE-FQLXRVMXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Antagonist activity at mouse Neuropeptide S receptor expressed in HEK293 cells assessed as rightward shift in NPS concentration response curve of intracellular calcium mobilization without affecting maximal effect at 100 nM treated for 24 mins prior to NPS addition measured immediately by Fluo-4AM dye based FLIPR assay
Measurement: Kd = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 521.59, ALogP 5.86, HBA 3, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C2(c3ccccc3F)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: XGEPLAASWCZHEL-NWVWQQAFSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 593.62, ALogP 4.28, HBA 5, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)ccc1F
InChIKey: FKMHIZQRFTZAME-JTSJOTPCSA-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 581.64, ALogP 4.09, HBA 6, HBD 2, PSA 90.7, QED 0.48
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(O)(C(=O)N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: VVAXHNBBXLAUPQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 731.9, ALogP 5.07, HBA 10, HBD 3, PSA 135.09, QED 0.19
Compound (SMILES): CC(Oc1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1)C1CC1
InChIKey: YIKMPHOYVMKFOY-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 514.65, ALogP 3.63, HBA 7, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(N=S(C)(C)=O)c(Cl)cc2=O)C2(CCCC2)C1
InChIKey: ARXBHBAIIMSZIN-ACVCQEAVSA-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 540.17, ALogP 4.99, HBA 6, HBD 1, PSA 91.97, QED 0.55
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3cc4c(cc3Cl)OCO4)cc2o1
InChIKey: DQVMITXSLZCOEW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 398.72, ALogP 4.77, HBA 5, HBD 0, PSA 57.9, QED 0.59
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-c4c(C)[nH]c5c(N)ncnc45)c3)cc2n1
InChIKey: CQMBJOIFCUKSTM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 4.08, HBA 7, HBD 3, PSA 114.63, QED 0.4
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c2cc1F
InChIKey: DRHGLWQBMHVRRM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 155.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.89, ALogP 6.21, HBA 5, HBD 3, PSA 88.17, QED 0.32
Compound (SMILES): COc1ccc(N(C)C2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)C2)cc1
InChIKey: LNZWNAQCCDTWHH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 2.56, HBA 10, HBD 1, PSA 115.54, QED 0.43
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: KDEQMCUCWNLUJE-KCEHZKJRSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 581.63, ALogP 5.52, HBA 8, HBD 3, PSA 154.95, QED 0.14
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H]([C@H]2O)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: YZGXFLYQBFUCHR-BHOHKKBBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 349.47, ALogP 3.96, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
InChIKey: NRFWNEBUKRLYDL-BVOGOJNSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (2 to 188 residues) (unknown origin) expressed in Escherichia coli assessed as inhibition of SOS mediated nucleotide exchange measured after 18 hrs by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 604.69, ALogP 4.74, HBA 7, HBD 1, PSA 87.82, QED 0.29
Compound (SMILES): CN(C)C(=O)CC1(CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c3ccnn3C)cc2)CCCC1
InChIKey: VWRXSIAIHJZTCV-MHZLTWQESA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to biotinylated Bap-tagged human IL-17A assessed as dissociation constant by SPR binding assay
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 604.73, ALogP 3.63, HBA 6, HBD 3, PSA 125.43, QED 0.27
Compound (SMILES): C[C@H](CC1CCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: HWLFCAJFCMCLIQ-BPADPFCFSA-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 507.68, ALogP 4.03, HBA 5, HBD 1, PSA 82.85, QED 0.61
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)C1CCCc2ccccc21
InChIKey: MGHBYUKXIIKUOR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.63, ALogP 5.65, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cnn(-c3ccc(F)cc3)n2)(C2CC2)N1
InChIKey: FZIAJEZQIYKIOB-INIZCTEOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 358.33, ALogP 0.12, HBA 6, HBD 3, PSA 118.01, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)[nH]c1=O
InChIKey: ZELOPZASDLHZHF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 490.48, ALogP 6.3, HBA 3, HBD 2, PSA 71.19, QED 0.35
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(OC)c2nc(N)ncc2c1
InChIKey: ZFKROQGJBISIGH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 313.33, ALogP 3.29, HBA 5, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(C(C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)n1
InChIKey: QNZVRGQGLPFPGM-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 556.61, ALogP 3.35, HBA 8, HBD 3, PSA 137.41, QED 0.49
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(CN2CC(C3CC3)OCC2=O)C2(CCCC2)C1
InChIKey: SAFIMYZUMBXXQL-FPPRHVDESA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.51, ALogP 2.74, HBA 4, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC3(C)COC3)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: ZKBHZGLYSDQIJZ-HXUWFJFHSA-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 570.72, ALogP 2.71, HBA 9, HBD 2, PSA 125.99, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCCn2nncc2COC[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIKey: RPWIVWAWBQFJKH-QLBHTZGESA-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 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 918.02, ALogP -1.07, HBA 13, HBD 8, PSA 315.24, QED 0.1
Compound (SMILES): COC(=O)N1C=Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
InChIKey: SHRUSLVZZZTJDV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.5, ALogP 4.18, HBA 7, HBD 1, PSA 79.82, QED 0.72
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: QYASBJTUNXZLEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.89, ALogP 4.86, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccnc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: LIKCNXUVDQCOAH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 541.62, ALogP 5.16, HBA 9, HBD 4, PSA 147.98, QED 0.27
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2ncc(N3CCOCC3)nc2c1
InChIKey: ZINMQNQKXGNWQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.54, ALogP 2.61, HBA 10, HBD 2, PSA 104.22, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(CC)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: PTUBVGVSLKBGFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 486.53, ALogP 3.63, HBA 9, HBD 2, PSA 120.26, QED 0.26
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2nc(C)nn12
InChIKey: VOEAKZBIXISRAB-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 524.6, ALogP 0.96, HBA 9, HBD 1, PSA 118.37, QED 0.47
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIKey: ZZBYZSBZSAMQGS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 706.9, ALogP 5.07, HBA 11, HBD 4, PSA 139.7, QED 0.15
Compound (SMILES): CCOC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)OCC(=O)N(C)C)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: XNOYVYCAPKAUIP-BHYWQNONSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 644.69, ALogP 7.77, HBA 5, HBD 0, PSA 76.15, QED 0.19
Compound (SMILES): Cc1cc2nc(-c3nonc3N)n(CC(=O)Nc3cnc4ccccc4c3)c2cc1C
InChIKey: TVLUVLUXVCBMKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 28530 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.44, ALogP 3.47, HBA 8, HBD 2, PSA 124.75, QED 0.46
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)cc1OC
InChIKey: LRIIAFNAXQSTDT-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 381.46, ALogP 4.06, HBA 6, HBD 2, PSA 86.47, QED 0.5
Compound (SMILES): NCCCNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: YJAPNVPTVLIRPX-HDJSIYSDSA-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 401.43, ALogP 4.21, HBA 2, HBD 3, PSA 70.91, QED 0.54
Compound (SMILES): CC(C)(C)[S@](=N)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1
InChIKey: NOBLGIZDMBVNME-DIPNUNPCSA-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 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 548.73, ALogP 4.26, HBA 7, HBD 4, PSA 139.66, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(OCCC(C)(C)N)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: LOBCHVBAIMAWES-HXUWFJFHSA-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 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 508.67, ALogP 3.84, HBA 8, HBD 2, PSA 105.84, QED 0.55
Compound (SMILES): O=C(NCCN1CC2(COC2)C1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: BVPDPEVDQVJRBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 503.55, ALogP 4.1, HBA 5, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3ccnc4ccnn34)c2)COC1
InChIKey: RNZQYDNCJYTYED-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 389.42, ALogP 1.62, HBA 8, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): Cc1cc(C(=O)O)c2oc(CNC(=O)c3cnn4cccnc34)c(Cl)c2c1
InChIKey: PMGOIDPKQRWFDV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.78, ALogP 3.07, HBA 6, HBD 2, PSA 109.73, QED 0.56
Compound (SMILES): Cc1nc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: MDZDVNVGBBGHLD-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain using FRET substrate
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): Cc1c(F)ccc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccc(F)cc3)[nH]c12
InChIKey: PRQXHGNPLPWTRA-UTKZUKDTSA-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 413.42, ALogP 2.33, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): O=C(NCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1=Cc2ccccc2S1(=O)=O
InChIKey: PXXDAPPRHFFSMC-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: Inhibition of wild type human SCP1 using pNPP as substrate incubated for 0.5 to 18 hrs followed by substrate addition by absorbance based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.48, ALogP 2.2, HBA 6, HBD 2, PSA 118.64, QED 0.55
Compound (SMILES): O=C(NC[C@H](O)CO)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: DIHGOIHHNGEQGB-XEZPLFJOSA-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 418.42, ALogP 3.22, HBA 3, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: OPXHTXBMOXHGGH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 511.5, ALogP 5.6, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)N2CCCC(C(F)(F)F)C2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: SWNZFNJKEOOSIH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 517.55, ALogP 5.74, HBA 4, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)C2(N)COC2)CC4)n1
InChIKey: YMYCYYGFAUJJLQ-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.3, ALogP 2.49, HBA 5, HBD 2, PSA 89.17, QED 0.67
Compound (SMILES): COc1ccccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3cc(F)ccc3F)CC23CCCC3)cn1
InChIKey: SMYUAEPKFNEFJS-QVWWMRLHSA-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 593.68, ALogP 3.96, HBA 7, HBD 2, PSA 99.93, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CCO)cc1
InChIKey: UEDHBSMZUFBJAV-GOSISDBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)cccc2s1
InChIKey: GYBSQPQBKFXUAP-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 513.6, ALogP 2.25, HBA 8, HBD 1, PSA 109.27, QED 0.53
Compound (SMILES): CCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIKey: SYHXQBQIUCAPNS-YSTWUKKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2609.31
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIKey: JQBMPLUGJXSJPF-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 440.39, ALogP 2.51, HBA 8, HBD 2, PSA 134.87, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)(C)O)n2)cc1O[C@@H](C)C(F)(F)F
InChIKey: JGGJFEOIKVIQJV-AWEZNQCLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ6 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.179 nM (pChEMBL 9.75)
Descriptors: MW 479.47, ALogP 5.34, HBA 5, HBD 2, PSA 76.38, QED 0.47
Compound (SMILES): Cc1nnc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)o1
InChIKey: JOZHKUFKFQTMSG-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.88, ALogP 4.07, HBA 9, HBD 2, PSA 121.66, QED 0.45
Compound (SMILES): COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCOCC1
InChIKey: GZGJBTDGUSUPSJ-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 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 417.51, ALogP 2.12, HBA 7, HBD 2, PSA 89.88, QED 0.58
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3oc(C4CCOCC4)cc(=O)c3c2)cc1
InChIKey: GNCXWEYKCYLULS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.6, ALogP 5.1, HBA 5, HBD 0, PSA 76.82, QED 0.48
Compound (SMILES): CCn1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3cc(Cl)ccc3-n3ccnn3)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIKey: HAHTYVFCUHCGKV-WINIVTDRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 571.09, ALogP 5.31, HBA 8, HBD 1, PSA 110.83, QED 0.36
Compound (SMILES): C[C@@H]1[C@@H](C)[C@@H]2CNC[C@@]23C(=O)O[C@H](C)[C@H]3[C@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIKey: RQGVWWWHJXWMBF-AJHDHPQASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.55, ALogP 4.3, HBA 5, HBD 1, PSA 75.01, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C4COC4)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: YPNSJMVECICKIE-LJQANCHMSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 541.67, ALogP 3.08, HBA 8, HBD 2, PSA 113.1, QED 0.55
Compound (SMILES): COC(=O)CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: LFUBVIMTRLWQNI-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.45, ALogP 0.8, HBA 6, HBD 1, PSA 96.02, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1F)Nc1ccc(Cl)cc1
InChIKey: YMCUWSJHBAMJQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 292.74, ALogP 3.84, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(CNC(=O)c1cccc(NC2=NCCCN2)c1)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O
InChIKey: RPQFIVIVQJIJGO-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 611.49, ALogP 3.15, HBA 7, HBD 6, PSA 161.02, QED 0.21
Compound (SMILES): CC(C)CN1CCN(c2ccc(S(=O)(=O)Oc3cc(Br)cc(Br)c3)cc2)C1=O
InChIKey: COJDXDDNVZNFOK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to recombinant CYP1A1 in human liver microsomes assessed as inhibition constant measured for 15 mins in the presence of NADPH regenerating system by EROD assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 532.25, ALogP 4.88, HBA 4, HBD 0, PSA 66.92, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1
InChIKey: STAXZUKVPCPDHS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human Gal4-fused TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP16 assessed as repressor activity of receptor by measuring decrease in reporter activity measured after 14 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 283.25, ALogP 3.16, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(=O)NC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2oc(C)nc12
InChIKey: WTECYUWNOIWUTQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.58, ALogP 1.93, HBA 8, HBD 1, PSA 131.28, QED 0.49
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCCCC2)ccc1OCCN(C)C
InChIKey: PZHJQVMNHAPXEG-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 457.62, ALogP 4.08, HBA 6, HBD 1, PSA 71.86, QED 0.51
Compound (SMILES): CC1(C)CCN(Cc2ccc(N3CCOC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cn2)CC1
InChIKey: RJEWLHZZXYDBNT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 541.74, ALogP 4.98, HBA 8, HBD 1, PSA 69.65, QED 0.45
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc3c(cc12)OCO3
InChIKey: UYNUNABDBAIFAM-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 445.91, ALogP 4.51, HBA 7, HBD 2, PSA 84.83, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)C(C)(C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: FDFCLYJWGVKRSI-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 577.7, ALogP 4.2, HBA 8, HBD 2, PSA 115.73, QED 0.5
Compound (SMILES): COc1cc(CCC(=O)CCc2ccccc2)cc(OC)c1O
InChIKey: COFCAXIWCHBWJZ-UHFFFAOYSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 314.38, ALogP 3.54, HBA 4, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2ccco2)cc1C(=O)O
InChIKey: UNBCSZXQZSCCEX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 271.19, ALogP 3.25, HBA 3, HBD 2, PSA 76.46, QED 0.82
Compound (SMILES): O=c1[nH]c2sccc2c2cc(O)ccc12
InChIKey: UYVFDEFXTXVVAF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (482 to 678 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 3 hrs by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 217.25, ALogP 2.45, HBA 3, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): O=c1[nH]nc(/C=C/c2ccc3c(c2)OCO3)o1
InChIKey: SJCDSOQUOUEWGJ-DUXPYHPUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.19, ALogP 1.26, HBA 5, HBD 1, PSA 77.35, QED 0.84
Compound (SMILES): Cc1cc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)on1
InChIKey: YTXUWRWNBJRVBT-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.49, ALogP 2.12, HBA 6, HBD 1, PSA 95.75, QED 0.76
Compound (SMILES): CC/C(=C(\c1ccccc1)c1cccc(OCCCN(CC)CC)c1)c1ccccc1
InChIKey: UZXIKSCKHPVCRK-ZIADKAODSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.61, ALogP 7.17, HBA 2, HBD 0, PSA 12.47, QED 0.24
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CN(C)CCO
InChIKey: FMJAPAJXPXGGFF-UHFFFAOYSA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 362.47, ALogP 4.16, HBA 4, HBD 1, PSA 45.59, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: KJVIGPBHUMMVDZ-LHTDGSOCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 952.87, ALogP -3.14, HBA 14, HBD 14, PSA 442.6, QED 0.04
Compound (SMILES): Cn1c(N[C@H]2CC[C@H](O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: AZJJYZNRPSOHRZ-JOCQHMNTSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of C-terminal His-tagged human MTHFD2 (36 to 350 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.34, ALogP 2.5, HBA 8, HBD 2, PSA 94.08, QED 0.63
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc3c(OCC(=O)O)cccc3n2)c1
InChIKey: YAUXKRSNPQPEFT-AWEZNQCLSA-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 463.52, ALogP 3.93, HBA 8, HBD 2, PSA 119.23, QED 0.38
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(C(=O)O)C3)cc2F)N1CC(C)(C)F
InChIKey: BJPAQRHSSKRZCJ-FQHICDKESA-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 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 485.55, ALogP 5.44, HBA 3, HBD 2, PSA 59.57, QED 0.51
Compound (SMILES): C[C@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(Cl)c1)C(=O)N(C)O[C@H](CO)C3
InChIKey: BPOHQSMAYDFMOP-JQWIXIFHSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 437.86, ALogP 2.03, HBA 6, HBD 2, PSA 99.93, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: MMDLAQNBAYUMIB-HAQNSBGRSA-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 402.37, ALogP 3.95, HBA 2, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): O=C(NCc1cc2[nH]c(CNCC3CC3)cc2cc1F)c1cc(=O)n2ccccc2n1
InChIKey: KVLDOSVOWKEFPC-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 12.29 nM (pChEMBL 7.909999847412109)
Descriptors: MW 419.46, ALogP 2.74, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(Cl)c(Cl)c1
InChIKey: XIGNJJGSVYZRNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.38, ALogP 5, HBA 5, HBD 0, PSA 63.41, QED 0.49
Compound (SMILES): O=C(C(CN1CCOCC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: OSJNSBPVBZZONK-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 525.63, ALogP 1.72, HBA 7, HBD 0, PSA 88.62, QED 0.53
Compound (SMILES): C[C@@]1(COc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1
InChIKey: PAYUNELULSPXRL-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.29, ALogP 3.31, HBA 7, HBD 0, PSA 88.65, QED 0.59
Compound (SMILES): NC(=O)[C@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-FUHWJXTLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by Luminex assay
Measurement: IC50 = 6737 nM (pChEMBL 5.170000076293945)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): O=C(Nc1ccc(CNC[C@@H](O)CO)cn1)c1cccc(-c2ccccc2)c1Cl
InChIKey: AELPZOMTZKGZLX-QGZVFWFLSA-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 = 442.06 nM (pChEMBL 6.360000133514404)
Descriptors: MW 411.89, ALogP 3.1, HBA 5, HBD 4, PSA 94.48, QED 0.46
Compound (SMILES): c1ccc([C@]2(CCNCc3scc4c3COC4)CCOC3(CCCC3)C2)nc1
InChIKey: NPDJGFAEJDZABQ-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.57, ALogP 4.71, HBA 5, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1
InChIKey: UDQOHXFSIJIQPF-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 638.87, ALogP 4.27, HBA 10, HBD 1, PSA 88.9, QED 0.23
Compound (SMILES): COC(=O)[C@@H](N)CCCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2
InChIKey: HYOYPFJRMYCJQD-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.6, ALogP 3.74, HBA 7, HBD 4, PSA 136.54, QED 0.2