lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCCCNC(=O)c2ccccc2)NC(=O)[C@@H]1C3
InChIKey: XKYBTOWFNOOGIZ-RNXOBYDBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 516.64, ALogP 4.12, HBA 4, HBD 3, PSA 103.53, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(C#N)c2)c(C#N)cc1F
InChIKey: XRCPOIDJTCGTKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.4, ALogP 4.86, HBA 7, HBD 1, PSA 129.31, QED 0.65
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(C(=O)NO)cc3F)c2n1
InChIKey: CIWPRFJDZRJYLV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.73, ALogP 1.97, HBA 6, HBD 3, PSA 106.06, QED 0.39
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4OP(=O)(O)/C=C/[C@H]3O2)c(=O)[nH]1
InChIKey: CVVJYLCUZPVMDF-ASRWSEBTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 638.43, ALogP 0.3, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): CC1(C)C2CNCC1CN(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)C2
InChIKey: SYNSJHGPIFWRKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 449.51, ALogP 3.6, HBA 7, HBD 2, PSA 82.62, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2/C=C/P(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ZIOCJHIXZMBONN-IHHFMVCUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 640.42, ALogP 0.95, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): O=C(COc1ccc(N2C(=O)CSC2c2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1
InChIKey: NLCIYSVUPANLJU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.38, ALogP 5.79, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5coc(C(=O)CCCCN6CCOCC6)c5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13
InChIKey: PLQZUQLOVGPUSM-RPYVECGMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.74, ALogP 3.82, HBA 11, HBD 0, PSA 134.11, QED 0.19
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cnnn3Cc3ccc(Oc4ccccc4)c(O)c3)ccc12
InChIKey: UEYHZVDOEJDGLG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 455.47, ALogP 4.82, HBA 8, HBD 1, PSA 99.61, QED 0.35
Compound (SMILES): CNCCN1CCC(NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
InChIKey: RMIWGHBRLVZTBB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 419.53, ALogP 1.86, HBA 7, HBD 4, PSA 108.2, QED 0.44
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C1(C#N)CCOCC1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: UOYWWFOFTQEEOF-ZGAORZAOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 544.66, ALogP 6.02, HBA 5, HBD 1, PSA 95.32, QED 0.29
Compound (SMILES): CN1CCCCOc2ccnc3[nH]c(=O)n(c23)-c2cc1ccc2Cl
InChIKey: HROZDVMZVQYSLV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 344.8, ALogP 2.98, HBA 5, HBD 1, PSA 63.15, QED 0.68
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2ccc(F)cc2C1
InChIKey: HTHIOAHCGOEHAJ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.43, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): O=C(CNC(=O)C1CCOCC1)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: HJUGESPICWTANV-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 414.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 452.51, ALogP 0.54, HBA 6, HBD 3, PSA 126.49, QED 0.45
Compound (SMILES): CC(C)C[C@H]([C@H](O)C[C@H](O)C#C[C@@H](C)C[C@@H](C)C[C@@H](C)COCc1ccccc1)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: UIORGDFBMQIBGF-OJPFHGHTSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 540.74, ALogP 5.81, HBA 6, HBD 5, PSA 110.38, QED 0.18
Compound (SMILES): CN(CCN)Cc1cccc(Sc2ccccc2Cl)c1
InChIKey: XNLYZRLJXSQPOY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.86, ALogP 3.88, HBA 3, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1
InChIKey: LTNRNMURGXOMMG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.49, ALogP 4.67, HBA 3, HBD 1, PSA 63.24, QED 0.48
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCNC(=S)N[C@]45CC6C[C@@H](C[C@@H](C6)C4)C5)c2c1)CCCC3
InChIKey: DANIUTWEXULISV-JJJKAYHGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 506.76, ALogP 6.14, HBA 4, HBD 3, PSA 58.21, QED 0.28
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccccn3)n21
InChIKey: LRCINOGPJFNNCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.52, ALogP 3.52, HBA 7, HBD 1, PSA 109.66, QED 0.41
Compound (SMILES): CN(C)c1ccc(Nc2c3ccccc3nc3cc(F)c(F)cc23)cc1
InChIKey: JIUQGFWGYOTDRK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.38, ALogP 5.48, HBA 3, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): CO/C=C/C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: RVRSYPLAAOJZKR-YHSSWTRZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.59, ALogP 5.86, HBA 4, HBD 1, PSA 71.53, QED 0.24
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2cccc(Br)c2C1
InChIKey: MOLQSAOEUWPBLG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.33, ALogP 4.47, HBA 3, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): CC(C)C[C@H]([C@H](O)CC(O)C#C[C@@H](C)C[C@@H](C)C[C@@H](C)CO)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: KMIQQZLLFUQPMX-SFGCCMDTSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.62, ALogP 3.59, HBA 6, HBD 6, PSA 121.38, QED 0.27
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIKey: ZNGUQXBYUDPIDK-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 388.85, ALogP 2.55, HBA 3, HBD 3, PSA 95.5, QED 0.61
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N[C@H](C4CCC4)C4CC4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: YJJHRSQOTKJPTJ-RSUGUSAISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 500.34, ALogP 1, HBA 9, HBD 4, PSA 131.34, QED 0.34
Compound (SMILES): COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@@H]3C(N)=O)cc1C
InChIKey: AWESPXQYXBDTJE-QFIPXVFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal His-tagged wild type IDH1 (unknown origin)
Measurement: IC50 = 466.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 544.59, ALogP 3.5, HBA 6, HBD 3, PSA 135.34, QED 0.33
Compound (SMILES): CCCCCc1cc(O)c(C2C=C(C)CC(C)(C)C2)c(O)c1
InChIKey: XAHCMGICRXXZNM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 using Mca-APK(Dnp) as substrate incubated for 30 mins by fluorometer analysis
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.46, ALogP 5.68, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CC(C)C[C@H]([C@H](O)CCNCc1ccccc1)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: IXCCFUAWEDBZLW-VSKRKVRLSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 373.49, ALogP 3.33, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): CCOC(=O)CCCCCn1cc(Cn2cnc3c(N)ncnc32)nn1
InChIKey: VQGNVOWVVGWARB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.41, ALogP 1.17, HBA 10, HBD 1, PSA 126.63, QED 0.45
Compound (SMILES): CNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2cccs2)CC1
InChIKey: IMHXLTLXQHNHIU-GGYDESQDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in mouse LTK- cells by manual patch clamp electrophysiological recording
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.52, ALogP 3.72, HBA 5, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3OC3CCC3)OC(C)(C)C4)n2)cn1
InChIKey: KQIZFQHCXBZAFA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.49, ALogP 3.77, HBA 7, HBD 1, PSA 91.16, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2N[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c2[nH]c2ccccc32)cc1
InChIKey: VANLGFBKDJSWFQ-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 470.53, ALogP 3.22, HBA 5, HBD 5, PSA 115.48, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C3CC3)N2)cc1
InChIKey: OFJFTKCOTYLIRE-UXHICEINSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.47, ALogP 2.57, HBA 4, HBD 5, PSA 106.25, QED 0.33
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(C(=O)Oc4ccc(F)cc4)c3)c2cc1OCCOC
InChIKey: OKMIEAIBQONVAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.52, ALogP 4.78, HBA 9, HBD 1, PSA 101.03, QED 0.16
Compound (SMILES): CCN(CC)C(=O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N2C1=O
InChIKey: NPARXYKXWOSLSL-BVSLBCMMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.6, ALogP 3.16, HBA 4, HBD 2, PSA 94.74, QED 0.62
Compound (SMILES): CC(C)CN(c1ccc(COc2ccc(OCC(=O)O)cc2F)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: ARVIAPOVLXKYHI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.44, ALogP 6.03, HBA 5, HBD 1, PSA 93.14, QED 0.31
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1cn(C)c2c(/C=C/C(=O)O)cccc12
InChIKey: UIMYWZDHAJEOJS-ZHACJKMWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human wild type IDH1 R132C mutant expressed in Escherichia coli BL21 (DE3) cells incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.35, ALogP 6.59, HBA 5, HBD 1, PSA 85.33, QED 0.25
Compound (SMILES): CC(C)CN(c1ccc(COc2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: OTQPJUABLLYKMX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.42, ALogP 6.12, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): O=C(Nc1cnn2cccnc12)N1CCCC1
InChIKey: DXWGAEUFBAZRSU-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.26, ALogP 1.36, HBA 4, HBD 1, PSA 62.53, QED 0.81
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)c3ccc(Cn4nnc5c4-c4ccccc4CN(C(=O)CCCCC(=O)NCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c4ccccc4-5)cc3)C(C)C)cc2)[C@H](O)[C@H](C)O1
InChIKey: IPRYGODSNUMPDF-YJWYTLFNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Irreversible inhibition of PSMA (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2008.02
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)c(OC)c4)n3)cc1)CC2
InChIKey: CYZBXCTWMRRGSN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 531.61, ALogP 3.97, HBA 10, HBD 0, PSA 92.99, QED 0.3
Compound (SMILES): C[C@@H]1/C=C/CC/C=C/C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIKey: PSAJCYLXNSDJCJ-NXQCLTBJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21 DE3 Gold assessed as dissociation constant incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 675.86, ALogP 3.4, HBA 10, HBD 4, PSA 170.9, QED 0.2
Compound (SMILES): O=C1CN[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N1
InChIKey: SJZZJVUINDAWJS-NSHDSACASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate class 2A preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 10.81 nM (pChEMBL 7.96999979019165)
Descriptors: MW 243.27, ALogP 0.33, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(Br)cn5)CC4)c3)nc12
InChIKey: AJCFYLHZMCTQJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) in presence of ATP by kinase-glo plus luminescent assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 563.42, ALogP 3.18, HBA 7, HBD 4, PSA 158.99, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ncnc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: VUAUIYQIUYKHOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal polyhistidine human recombinant KDR using poly-(Glu4-Tyr) peptide as substrate incubated for 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 326.27, ALogP 3.03, HBA 7, HBD 0, PSA 121.29, QED 0.52
Compound (SMILES): CC1c2cc(F)ccc2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: NIPNRPLZBXDCFV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 445.47, ALogP 4.55, HBA 3, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): O=C(COc1ccc(N2C(=O)CSC2c2ccccc2)cc1)Nc1ccc(Cl)cc1
InChIKey: JMBWMVRPWYLUQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.94, ALogP 5.14, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(C(=O)NO)cc3F)c2n1
InChIKey: JQOIFMQDSVPOIV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 336.71, ALogP 1.37, HBA 7, HBD 3, PSA 118.95, QED 0.38
Compound (SMILES): Nc1cnn2ccc(N3CC4CC(C4)C3)nc12
InChIKey: CFUNBOYOJWCBCC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 229.29, ALogP 1.16, HBA 5, HBD 1, PSA 59.45, QED 0.8
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)NC2(CC(=O)O)CCCC2)cc(OC)c1C
InChIKey: JQMWRHJIEZTNOS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 482.62, ALogP 5.33, HBA 4, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): CCC(=O)N(c1ccc(C)cc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LZLRYJKMKKSIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.59, ALogP 3.09, HBA 4, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3c(F)c(F)c(F)c(F)c3F)c3ccccc3)CC2)cc1
InChIKey: HNQGAZGWTZVETD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 448.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 553.55, ALogP 4.38, HBA 4, HBD 1, PSA 83.71, QED 0.27
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)/C=C/Cl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: BGYNRXLGHLOYEW-NBTWMVEASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.01, ALogP 6.45, HBA 3, HBD 1, PSA 62.3, QED 0.29
Compound (SMILES): CN(CC1CNC(c2ccccc2)C1)c1nc2nc(Sc3cccnc3C(F)(F)F)cnc2[nH]1
InChIKey: BHVSCTHNHOTXLK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 485.54, ALogP 4.7, HBA 7, HBD 2, PSA 82.62, QED 0.41
Compound (SMILES): CCOC(=O)CCCCCn1cc(-c2ccc(Cn3ccc(N)nc3=O)cc2)nn1
InChIKey: NCJRHQGUPXRGPU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.48, ALogP 2.26, HBA 9, HBD 1, PSA 117.92, QED 0.4
Compound (SMILES): CCOc1nc2c(cc1C(=O)Nc1cccc(C(F)(F)F)n1)CC(C)(C)O2
InChIKey: HCAATEJJUQTATG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 381.35, ALogP 3.86, HBA 5, HBD 1, PSA 73.34, QED 0.87
Compound (SMILES): O=c1ccc2ccc(OCc3cnnn3Cc3ccc(Oc4ccccc4)c(O)c3)cc2o1
InChIKey: CYKLTBVLNKCRLO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.44, ALogP 4.51, HBA 8, HBD 1, PSA 99.61, QED 0.37
Compound (SMILES): O=C(O)C1CC2(C1)CC(C(=O)N1Cc3cccnc3Nc3ccccc31)C2
InChIKey: DQEKQIMBUUOBKX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal His8-tagged human recombinant IDH1 R132H mutant expressed as Escherichia coli BL21 (DE3) cells using alpha KG as substrate preincubated with compound for 30 mins followed by substrate addition measured after 1.5 hrs by HTS assay
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 363.42, ALogP 3.56, HBA 4, HBD 2, PSA 82.53, QED 0.85
Compound (SMILES): Cc1nn2c(-c3ccccc3)ccnc2c1C(N)=O
InChIKey: OLQUFLGKEIZSHA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.28, ALogP 1.8, HBA 4, HBD 1, PSA 73.28, QED 0.76
Compound (SMILES): CCN(Cc1nc2cc(C(=O)NO)ccc2n1C)c1ccccc1
InChIKey: WXPJAVSFJRGHNQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 324.38, ALogP 2.72, HBA 5, HBD 2, PSA 70.39, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc([S+]([O-])Cc3cccnc3)o2)cc1
InChIKey: ATZYTJQUEMCDKG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.44, ALogP 3.74, HBA 5, HBD 0, PSA 74.87, QED 0.68
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4ccncc4)cc3n2)cnc1OC
InChIKey: XDMHYCMFWUAUQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c2)c(-c2cccc(O)c2)n1
InChIKey: VXRAPLARWWCYCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 in presence of ATP
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 540.09, ALogP 5.51, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(F)cc5)n4)cc3n2)cnc1OC
InChIKey: SYVUEQOTMUIKNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.51, ALogP 4.02, HBA 9, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): Cc1ccccc1NCc1nc2cc(C(=O)NO)ccc2n1C
InChIKey: YKQODPWRBKNGGR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 310.36, ALogP 2.61, HBA 5, HBD 3, PSA 79.18, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(F)cc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: TWRVLKJTPQMDKY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 546.64, ALogP 4.78, HBA 5, HBD 3, PSA 103.53, QED 0.35
Compound (SMILES): Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Nc4cccc(Cl)c4)s3)C2=O)cc1
InChIKey: GYLLGYDVQJYVSV-UNOMPAQXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells assessed as transactivation incubated for 5 to 10 mins by microplate reader analysis
Measurement: EC50 = 826.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.98, ALogP 6.69, HBA 5, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccccc2[C@@H]2C[C@H](C(F)F)CCN2)c2cc[nH]c12
InChIKey: GUABFGKQFZNTFS-RISCZKNCSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using H2O2 as substrate measured after 15 mins by chemiluminescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.46, ALogP 3.74, HBA 4, HBD 3, PSA 65.61, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(F)c(F)c3)CCC(=O)N12
InChIKey: WUIMSXATWGRXSQ-QBLOJZIGSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 534.61, ALogP 4.65, HBA 3, HBD 1, PSA 72.96, QED 0.5
Compound (SMILES): CCC(Oc1cc(F)ccc1OC)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZKZMECIDSBGYIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 376.44, ALogP 1.88, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: VWUDZSUNDZMQRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 652.72, ALogP 2.81, HBA 11, HBD 5, PSA 188.96, QED 0.17
Compound (SMILES): CCCNNC(=O)CCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
InChIKey: WAUXIVPOZQWTTD-LPHFBENJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.65, ALogP 1.16, HBA 6, HBD 6, PSA 145.58, QED 0.15
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccc(-c3ccccn3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: PTYKCMYOCGOEMO-IZZNHLLZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment preincubated for 30 mins followed by dopamine addition and measured after 90 mins by pathhunter assay
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 576.67, ALogP 5.28, HBA 7, HBD 2, PSA 102.02, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(-c4nc(-c5nnc(-c6ccncc6)o5)c[nH]4)cc3)no2)cc1
InChIKey: LAORWOWJOOSWME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 40 mins by Kinase Glo Max reagent based luminescence analysis
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 463.46, ALogP 4.91, HBA 9, HBD 1, PSA 128.64, QED 0.37
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1/C(N)=N/O
InChIKey: PPMGWZOVBXDTHU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 301.74, ALogP 2.45, HBA 5, HBD 2, PSA 88.8, QED 0.33
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AIKJBINJGKQOJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 653.74, ALogP 4.54, HBA 10, HBD 5, PSA 185.72, QED 0.1
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4CCOC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: JSJKTFWURLJSPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 709.81, ALogP 4.7, HBA 11, HBD 5, PSA 194.95, QED 0.09
Compound (SMILES): CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: BJALGJWVBDCWDU-SFHVURJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.53, ALogP 1.9, HBA 8, HBD 2, PSA 95.51, QED 0.59
Compound (SMILES): C=CC(=O)NCCOc1cc(Cl)ccc1Oc1cc(Cl)cc(C#N)c1
InChIKey: HQIUGWXNGWAUCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 377.23, ALogP 4.34, HBA 4, HBD 1, PSA 71.35, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCCCC2)c1
InChIKey: MMQJRSFNGXRXDY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 594.68, ALogP 6.81, HBA 4, HBD 3, PSA 94.3, QED 0.25
Compound (SMILES): CC1c2c(-c3cc4ccccc4[nH]3)n[nH]c2CN1C(=O)NC1CC1
InChIKey: CFVDVWPSTNZSNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 321.38, ALogP 3.31, HBA 2, HBD 3, PSA 76.81, QED 0.68
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCc2ccccc2)c1
InChIKey: JNQDLCRSSNYITR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.24, ALogP 6.24, HBA 3, HBD 0, PSA 42.25, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)Cc1cccc2ccccc12)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: WGDVINCHCZMPJN-MTDXEUNCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.56, ALogP 5.17, HBA 4, HBD 2, PSA 70.56, QED 0.31
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(NCC(=O)NO)nc4c3)ccc2o1
InChIKey: SVTDUMRSYUQNFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 350.34, ALogP 1.94, HBA 8, HBD 4, PSA 139.19, QED 0.32
Compound (SMILES): COc1cc(Cl)c2c(=O)cc(-c3ccc(CC(C)C)cc3)oc2c1
InChIKey: NBGXPWAMTHPRIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 9891 nM (pChEMBL 5)
Descriptors: MW 342.82, ALogP 5.32, HBA 3, HBD 0, PSA 39.44, QED 0.64
Compound (SMILES): Cn1c(C(=O)Nc2ccc(Cl)cc2)cc2c(C#Cc3ccccc3)ncnc21
InChIKey: NIIMULUANHVLKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 621.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.84, ALogP 4.27, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: WXFLQFIBRMMMMK-VULFUBBASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 491.53, ALogP 3.34, HBA 8, HBD 3, PSA 148.9, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: XGKWZYSQOARQHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.77, ALogP 4.61, HBA 4, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): COc1ccc(N(C)C(=O)Cn2nnc(-c3cccc(OC)c3)n2)cc1
InChIKey: XUGSPLCFOQWFNQ-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.38, ALogP 2.02, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): CCCCN(Cc1nc2cc(C(=O)NO)ccc2n1C)c1cccc(F)c1
InChIKey: AFHWXSJOJUMRSR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.43, ALogP 3.64, HBA 5, HBD 2, PSA 70.39, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NC(C)(C)c3ccccc3)CCC(=O)N12
InChIKey: ARJKRGUDNFARHP-JWMKGCOUSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 526.68, ALogP 5.1, HBA 3, HBD 1, PSA 72.96, QED 0.49
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ccc21
InChIKey: UVHXIROGFVWRCW-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 411.5, ALogP 5.43, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): Cc1ccc2nc(-c3n[nH]c4ccc(C(=O)NCCCN)cc34)[nH]c2c1
InChIKey: VMCAYGULYVYLRZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.931 nM (pChEMBL 9.029999732971191)
Descriptors: MW 348.41, ALogP 2.49, HBA 4, HBD 4, PSA 112.48, QED 0.42
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1ccc(C(F)(F)F)nn1
InChIKey: QGNWGIDBZZYOHK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 379.28, ALogP 2.66, HBA 8, HBD 1, PSA 108.54, QED 0.55
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(CCN3CCOCC3)cc2)ncc1C(F)(F)F
InChIKey: BOBPOIDIKAENTO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (399 to 822 residues) expressed in baculovirus infected Sf9 cells incubated for 60 mins in presence of ATP by ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 506.55, ALogP 4.28, HBA 8, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3cc(F)c(F)c(F)c3)CCC(=O)N12
InChIKey: NVZDYLUTQXXDMR-IRTCRQIFSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 552.6, ALogP 4.78, HBA 3, HBD 1, PSA 72.96, QED 0.45
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccnc4)cc3n2)cnc1OC
InChIKey: PRMGBZXKGUBORE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2ccc3nc(-c4n[nH]c5ccc(C(=O)NCCCN)cc45)[nH]c3c2)cc1
InChIKey: MYEUJNDXBMPYJP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 453.55, ALogP 3.92, HBA 5, HBD 4, PSA 115.72, QED 0.28
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2cccnc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: LUILVQGAFGGMCT-LEWJYISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 500.57, ALogP 3.61, HBA 7, HBD 2, PSA 102.02, QED 0.43
Compound (SMILES): Cn1c(C(=O)Nc2cccc(Cl)c2)cc2c(C#Cc3ccccc3)ncnc21
InChIKey: CYUAQJFHYURUBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 529.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.84, ALogP 4.27, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(OC)cc2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: JQUXUIWLJWOKQB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 441.49, ALogP 7.1, HBA 2, HBD 0, PSA 29.54, QED 0.37