lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(O)(CN6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: DRIUUBBENLKJQC-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 717.92, ALogP 5.54, HBA 10, HBD 3, PSA 118.02, QED 0.17
Compound (SMILES): COc1ccc(-c2nc(N)nc(-c3ccc(OC)cc3)c2C#N)cc1
InChIKey: CZJXHQDAEJEXQM-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 = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 332.36, ALogP 3.28, HBA 6, HBD 1, PSA 94.05, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3cccc(O)c3)c2)cc1
InChIKey: AHEVWCHNZDAFNP-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): CCc1cccc(-c2n[nH]c3cc(-c4ccc(O)cc4)ccc23)c1
InChIKey: HCKPXJISAWAPJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) (458 to 765 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 314.39, ALogP 5.16, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(CO)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: GMDOZSYVBGSSAP-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 546.69, ALogP 2.34, HBA 9, HBD 5, PSA 156.78, QED 0.32
Compound (SMILES): CN(CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C(=O)N1CCC1
InChIKey: UWIMUFCQFVCNTI-UHFFFAOYSA-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 427.47, ALogP 5.5, HBA 1, HBD 1, PSA 39.34, QED 0.59
Compound (SMILES): Cc1ccc2nc(-c3cccs3)c(NC(=O)c3ccc(Cl)cc3)n2c1
InChIKey: GVTBBTIQMDBGNJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of human recombinant alpha4beta1delta GABAA receptor expressed in delta-HEK cells assessed as potentiation of GABA-induced response in presence of GABA EC20 by FMP assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.86, ALogP 5.28, HBA 4, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(F)cc(F)c3)c3c(N)ncnc32)CC1
InChIKey: PXUPDDGFNDVUCP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.51, ALogP 2.85, HBA 7, HBD 1, PSA 93.17, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: MXJUNBYNPCRCFH-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 531.63, ALogP 4.38, HBA 6, HBD 2, PSA 94.64, QED 0.55
Compound (SMILES): CCC(=O)N(CCN1CCCCC1)c1ccccc1
InChIKey: BDYBSIXZCQMSLP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.38, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC1(C)CC(NC(=O)NC[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C(=O)O1
InChIKey: KEGBAGRNURJGJZ-WBEUYKKISA-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 485.51, ALogP 5.14, HBA 3, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): C[C@H](O)[C@H](CO)NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: YDFHFXHZQDIBDG-IDTLQRJASA-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 432.44, ALogP 3.6, HBA 3, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)OCC[C@@]21OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O
InChIKey: JPEYACZELJYCMI-RBISFHTESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 536.56, ALogP 3.29, HBA 6, HBD 2, PSA 117.28, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(CS(C)(=O)=O)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: KADOQPNOGBUUSE-GOSISDBHSA-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 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 499.64, ALogP 2.88, HBA 8, HBD 1, PSA 104.73, QED 0.65
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: HZTRWCKQNKXISW-PYNGZGNASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by binary binding competitive fluorescence polarization assay
Measurement: Kd = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1003.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: XJZAWAMJXOOZDL-LLVKDONJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.41, ALogP 0.34, HBA 6, HBD 3, PSA 142.94, QED 0.63
Compound (SMILES): NC(=O)c1c(F)ccc(OCc2ccc(C(F)(F)F)cc2)c1F
InChIKey: GGLXMHUZYITWFX-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 331.24, ALogP 3.66, HBA 2, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21
InChIKey: YEGCVASZZQWAST-YMPZKCBVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 494.68, ALogP 8.84, HBA 4, HBD 1, PSA 126.98, QED 0.14
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccnc3o2)N1
InChIKey: FYVDTYKROFRHLV-UHFFFAOYSA-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 490.96, ALogP 3.62, HBA 9, HBD 3, PSA 122.26, QED 0.39
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(C)=O)CCC3
InChIKey: RGAHWXMEJUQTLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in VEGF-induced HUVEC cells pretreated measured after overnight incubation by immunoblotting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 258.32, ALogP 2.47, HBA 2, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(F)c(F)ccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: HQNWJESWGDGIEY-QRWLVFNGSA-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 399.4, ALogP 2.02, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC=C[C@@H]5O)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: MQJPKPOJQPUHCT-DEOSSOPVSA-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 525.53, ALogP 3.2, HBA 7, HBD 1, PSA 83.72, QED 0.5
Compound (SMILES): COC(=O)c1ccc2c(c1)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)O2
InChIKey: USAVTLIPWBYPKG-ZDNIZFJCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.54, ALogP 2.75, HBA 7, HBD 3, PSA 123.19, QED 0.4
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3(O)CCCCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MOGVTZSBEKRXFZ-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 459.55, ALogP 2.89, HBA 6, HBD 4, PSA 111.52, QED 0.34
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccccc4)cc3n2)CC1
InChIKey: MLZPRAPIZUZUNO-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 362.48, ALogP 3.92, HBA 5, HBD 2, PSA 61.28, QED 0.74
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCNC(=O)C4CCN(Cc5ccc(OCCCN6CCCCC6)cc5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: HCGJLZJKRXHJPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3R expressed in HEK293 cells by flow cytometric analysis
Measurement: Kd = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 947.19, ALogP 4.73, HBA 12, HBD 2, PSA 161.12, QED 0.05
Compound (SMILES): Cl.O=C(Cc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MCWZWTGMXLYNIT-NYOJXWEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 450.54, ALogP 2.28, HBA 6, HBD 3, PSA 95.17, QED 0.65
Compound (SMILES): CNc1ccc2ccc(OCc3cc(-n4cc(Cl)c5c(N)ncnc54)ccc3OC)cc2n1
InChIKey: FDGXKJVJTLZUHH-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 460.93, ALogP 4.83, HBA 8, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C
InChIKey: XTJRXLBLYWJOGR-KEEVEYDBSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2519.94
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)c(C)cc1OC
InChIKey: YALAKOUPXCQPNG-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 548.06, ALogP 2.57, HBA 7, HBD 1, PSA 97.41, QED 0.53
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4ccc5c(N)nc(N(C)C)nc54)c3)cc2n1
InChIKey: KBLAIRNMWHCOGA-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 440.51, ALogP 3.63, HBA 9, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): Cn1ccnc1-c1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: NIWGKKFWZYVGJL-SSYAZSBWSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 554.38, ALogP 3.4, HBA 10, HBD 2, PSA 126.13, QED 0.34
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2cnc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: JZTIZUXUCTWCIZ-CJODITQLSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 390.45, ALogP 1.87, HBA 8, HBD 3, PSA 122.97, QED 0.49
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: KNHVVADTQVXVNJ-LAGYLCCXSA-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 458.52, ALogP 5.34, HBA 2, HBD 3, PSA 65.12, QED 0.43
Compound (SMILES): OCCNCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: UFQPGSOYUYQRPO-UHFFFAOYSA-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 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 594.89, ALogP 6.55, HBA 7, HBD 2, PSA 89.64, QED 0.17
Compound (SMILES): O=C(O)Cn1nc(Cc2nc3cc(C(F)(F)F)c(OCC4CC4)cc3[nH]2)c2ccccc2c1=O
InChIKey: VLWRHCSQKKZBEW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 472.42, ALogP 3.76, HBA 6, HBD 2, PSA 110.1, QED 0.42
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(CC)c5ncccc45)n3)nc2)CC1
InChIKey: KZLAQACITMZMTD-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 474.54, ALogP 3.57, HBA 8, HBD 1, PSA 92.07, QED 0.46
Compound (SMILES): CC(=O)N1CCN(CC2(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC23CCCC3)C(=O)C1
InChIKey: GJVYYCMLBAPDBR-TUHVGIAZSA-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 461.65, ALogP 2.81, HBA 4, HBD 1, PSA 81.16, QED 0.68
Compound (SMILES): CNCCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-n3cccn3)c(F)c1)C2
InChIKey: KNNRGGXYPOISGF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 491.59, ALogP 3.85, HBA 6, HBD 1, PSA 80.12, QED 0.41
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCC(=O)NO)cc34)C21
InChIKey: KKTFTGIEHJSBLZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length 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 further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.51, ALogP 3.9, HBA 5, HBD 3, PSA 97.9, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: IJJXWCHFDLKESE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.33, ALogP 4.03, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](CC(=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: HYOTZBDUPICLBG-MAVCTHMOSA-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 903.99, ALogP -1.46, HBA 13, HBD 8, PSA 315.24, QED 0.1
Compound (SMILES): C=CC(=O)Nc1cccc(C2C(=O)C=Nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: NKWSTGQNHIBZTF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.44, ALogP 3.77, HBA 7, HBD 2, PSA 105.57, QED 0.6
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3C)nc12
InChIKey: FIWBLNURRHLBQN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 321.43, ALogP 3.72, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): CN(CCO)c1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: RAVIVRAWSNCBSJ-WJKQRCEYSA-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 548.58, ALogP 2.07, HBA 12, HBD 3, PSA 149.6, QED 0.26
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: XZXBKZIJUZJBDE-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.34, ALogP 5.96, HBA 4, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2CCC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: JBKCWVUSZBMZTK-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 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 440.57, ALogP 3.55, HBA 5, HBD 2, PSA 91.4, QED 0.72
Compound (SMILES): O=C(NCc1ccc2cc(CN3CCC(F)CC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: OCKHYFHIHYLWDR-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.49, ALogP 3.04, HBA 5, HBD 2, PSA 82.5, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccn1)c1ccccc1)C(=O)C(F)(F)F
InChIKey: QNDJEOZEOSYCMD-HJOGWXRNSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 623.46, ALogP 4.86, HBA 5, HBD 3, PSA 117.26, QED 0.28
Compound (SMILES): Nc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: WAEVPJLMBGHPCB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV NS2B-NS3 protease assessed as fluorescence emission using benzoyl-Nle-Lys-Arg-Arg-AMC as substrate preincubated with enzyme for 60 min followed by substrate addition and measured for 15 min by fluorimetric assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.28, ALogP 2.27, HBA 8, HBD 2, PSA 130.3, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(CO)cn2-c1cncc(COc2ccc3ccc(N4CCC4)nc3c2)c1
InChIKey: CGGYGZKLHLFLNQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 453.51, ALogP 3.23, HBA 9, HBD 2, PSA 115.21, QED 0.4
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIKey: KRRAKMWTYZXXLV-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.49, ALogP 3.08, HBA 7, HBD 2, PSA 102.93, QED 0.49
Compound (SMILES): O=c1c(Nc2ccc3c(c2O)S(=O)(=O)CC=C3)c(Nc2cccc(F)c2Cl)c1=O
InChIKey: PPRBKPALKAUYDB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.83, ALogP 3.07, HBA 7, HBD 3, PSA 112.57, QED 0.43
Compound (SMILES): C/C(N)=N/C(=N/S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: QRBHKAGXHAORGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 473, ALogP 3.22, HBA 3, HBD 1, PSA 103.72, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(-c3cccnc3)cc2=O)C2(CCCC2)C1
InChIKey: JQPCBAPDDZQTEV-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.58, ALogP 3.21, HBA 6, HBD 2, PSA 100.35, QED 0.59
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCCC(NC(=O)OC(C)(C)C)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: HUUBBVOVHSXNHL-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 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 593.77, ALogP 4.79, HBA 9, HBD 4, PSA 131.95, QED 0.34
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(F)cc1)CC2=O
InChIKey: BPBCGCUGPGYHII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 326.37, ALogP 4.88, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: VMVFABHXOIBCAE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin) by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.47, ALogP 2.55, HBA 7, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCCCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: WIAMSZGDOVWFLM-YRCZKMHPSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 759.91, ALogP 1.25, HBA 10, HBD 5, PSA 219.74, QED 0.23
Compound (SMILES): CC(Sc1nncn1C)c1ccnc(N2Cc3ccccc3C2=O)c1
InChIKey: QKUZBINMAORTOY-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 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: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.44, ALogP 3.22, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): Cc1c(COc2ccc(CNCC(C)(C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: AYPAFKNSHZIDPH-UHFFFAOYSA-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 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 420.51, ALogP 5.01, HBA 5, HBD 2, PSA 84.63, QED 0.38
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C(C)(C)CC(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: FSCCLAQWCAFAEQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 543.66, ALogP 4.42, HBA 5, HBD 1, PSA 82.85, QED 0.56
Compound (SMILES): CCCON(C)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: DLGFCURKTWRXHA-UHFFFAOYSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.86, ALogP 3.07, HBA 4, HBD 2, PSA 90.56, QED 0.77
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIKey: BWEDFIQDCKKNNE-BUVRLJJBSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.42, ALogP 3.4, HBA 6, HBD 2, PSA 109.47, QED 0.37
Compound (SMILES): CC(C)(CCCCCCN=[N+]=[N-])c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: COBIZFCCWZEOOU-MISYRCLQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 429.61, ALogP 6.59, HBA 4, HBD 2, PSA 98.45, QED 0.2
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3[nH]cnc3c2)[C@@H](O)[C@H]1O
InChIKey: BTLPIRRBOVTEQJ-XKDXWZMYSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 378.44, ALogP 1.81, HBA 7, HBD 4, PSA 125.87, QED 0.43
Compound (SMILES): C[C@H]1NC(=O)[C@]2(N)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
InChIKey: DFGNIIXEGQNRQK-KJQHQIRPSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.48, ALogP 3.76, HBA 4, HBD 2, PSA 91.8, QED 0.79
Compound (SMILES): [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
InChIKey: WZMIWVZGYMKUDV-WFGJKAKNSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: AMPKalpha2(h) Kinase panel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 3.33, HBA 6, HBD 1, PSA 81.51, QED 0.59
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](n2cc(-c3ncccn3)nn2)[C@H]1O
InChIKey: LPOCGNITJVSNFV-LXAWSSJBSA-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 636.61, ALogP 0.78, HBA 15, HBD 3, PSA 175.58, QED 0.23
Compound (SMILES): CCOCCC(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: DNJWQYJXGWWKDW-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 509.65, ALogP 3.17, HBA 6, HBD 1, PSA 92.08, QED 0.55
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)NCCNC(=O)COCCNC(=O)OC(C)(C)C)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: FAOXNZLZKSWJRO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 659.83, ALogP 2.85, HBA 10, HBD 4, PSA 178.44, QED 0.2
Compound (SMILES): CCc1cc(NCCOC)c2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: JMHMIBNLQVZJHS-MHZLTWQESA-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 539.64, ALogP 5, HBA 10, HBD 2, PSA 122.23, QED 0.24
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3C(=O)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: CMIJBZNOFVQKMV-RNJDCESWSA-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 = 101 nM (pChEMBL 7)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: PAYRTWYMJYKBOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.47, ALogP 5.51, HBA 6, HBD 2, PSA 86.52, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIKey: BGRSWMILBFNCKZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 426.41, ALogP 5.78, HBA 2, HBD 1, PSA 34.03, QED 0.4
Compound (SMILES): O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1
InChIKey: RJPNRXFBYZVRIB-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.28, ALogP 5.02, HBA 5, HBD 1, PSA 67.24, QED 0.61
Compound (SMILES): COc1cc([C@H]2c3ncccc3C(=O)N3C[C@H](C(=O)c4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: YTRVQLIKOYPSDZ-PQNGQFLHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.52, ALogP 2.89, HBA 7, HBD 0, PSA 98.27, QED 0.51
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(N2CC(CO)C2)nc1N1CCC2(CC1)CC2
InChIKey: KOEOXSXJHPOICN-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.69, ALogP 3.86, HBA 7, HBD 2, PSA 102.84, QED 0.57
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCCNC(=O)c2ccccn2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: SUPFOBMMOQMXSG-QKDODKLFSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 690.12, ALogP 4.18, HBA 7, HBD 4, PSA 155.59, QED 0.17
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C3CC3)cc(C)n(C)c1=O)CC2
InChIKey: MLNDZQRZXDLKBY-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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.4, ALogP 5.35, HBA 5, HBD 0, PSA 68.34, QED 0.5
Compound (SMILES): C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)O[C@@H](C(=O)N(C)CC(F)F)C3
InChIKey: WVEIAJPNBZMCHX-KZULUSFZSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 519.48, ALogP 1.98, HBA 7, HBD 1, PSA 123.8, QED 0.66
Compound (SMILES): O=C(NCCO)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: FKGRBJRVBANPGT-BETUJISGSA-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 388.39, ALogP 3.85, HBA 2, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)F)cc13
InChIKey: ISRLNSUYNQXWKJ-HFTRVMKXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Citalopram from NET (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 291.38, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(/C=C/C(=O)O)cc1
InChIKey: PGYWPTHKZVLZTD-NYYWCZLTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 419.42, ALogP 5.81, HBA 4, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2)CC(=O)N3C)ncn1
InChIKey: QIXCWPPRGHCUNI-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.68, ALogP 3.46, HBA 7, HBD 1, PSA 67.84, QED 0.69
Compound (SMILES): CO[C@@H](C(=O)Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccccc1
InChIKey: LTUUDHLALQIKIJ-QGZVFWFLSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 564.45, ALogP 3.74, HBA 8, HBD 6, PSA 191.2, QED 0.16
Compound (SMILES): Clc1ccc2c(c1)N(CCCN1CCN(CCCc3ccccc3)CC1)c1ccccc1S2
InChIKey: GHNVWHPFLMFYID-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei TryR
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.11, ALogP 6.58, HBA 4, HBD 0, PSA 9.72, QED 0.36
Compound (SMILES): CN(c1ncnc2[nH]c3cc(Br)ccc3c12)[C@@H]1CCCN(CCC#N)C1
InChIKey: YVFZYZOTSJFTLS-CQSZACIVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 413.32, ALogP 3.69, HBA 5, HBD 1, PSA 71.84, QED 0.71
Compound (SMILES): COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIKey: SJVSNJFGPSIENS-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 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 416.53, ALogP 1.7, HBA 7, HBD 3, PSA 92.68, QED 0.51
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccoc1
InChIKey: WBSVANNKUKFNOK-PDTFPAPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 8.47 nM (pChEMBL 8.069999694824219)
Descriptors: MW 436.51, ALogP 2.35, HBA 6, HBD 3, PSA 95.17, QED 0.68
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(C)(CC(C2)c2ccccc24)C3)CC1
InChIKey: RIKNYSRFEVZNRL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 395.55, ALogP 3.9, HBA 2, HBD 2, PSA 61.44, QED 0.8