lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cc3c(N4CC5CCC(C4)N5[C@H]4C[C@@H](C#N)C4(C)C)ccnn3c2)cn1
InChIKey: OXJCPXFOTJTWAD-VKDVSPNTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 kinase domain (unknown origin) using LPLDKDYYVVR peptide as substrate assessed as substrate phosphorylation incubated for 100 mins in presence of ATP by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 415.55, ALogP 3.33, HBA 7, HBD 0, PSA 65.39, QED 0.66
Compound (SMILES): O=C(CCCc1ccc(-c2ccc(F)cn2)cc1)Nc1ccc(F)cc1
InChIKey: APTIAHCVRPCTSX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of CM5 chip-immobilized recombinant human IDO1 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 352.38, ALogP 4.99, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: KTACSOJRSOWIPN-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 357.2, ALogP 4.63, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): COCCN(C)c1nc(NC2CC3(CCC3)C2)cc(C(=O)NC[C@@H](O)[C@H]2Cc3ccc(OCc4ocnc4C)cc3CN2)n1
InChIKey: JGBUAUXUJJUJJM-AHKZPQOWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 605.74, ALogP 2.98, HBA 11, HBD 4, PSA 146.9, QED 0.23
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: HZFMSKOTGZJHIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 637.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 296.13
Compound (SMILES): Br.O=C(O)c1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: YLYNQBCCEYKWSR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.35, ALogP 5.27, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)Nc4cccc(Cl)c4)c3Cl)c(N)n2)CC1
InChIKey: REDIXOPSFHVTOY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 518.47, ALogP 5.48, HBA 7, HBD 4, PSA 122.19, QED 0.35
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1/C=C/c1cccc(Br)c1
InChIKey: RGMANROQXPREMI-BQYQJAHWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.51, ALogP 5.27, HBA 9, HBD 1, PSA 88.41, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C2CCCC2)cc1)Nc1c[nH]c2ccc(F)cc12
InChIKey: PFVAHCOXRBXAIX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 143.3 nM (pChEMBL 6.840000152587891)
Descriptors: MW 337.4, ALogP 5.61, HBA 1, HBD 3, PSA 56.92, QED 0.57
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccccc2C(F)(F)F)n1
InChIKey: UFTFJDZDXSQNRZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.37, ALogP 3.46, HBA 5, HBD 2, PSA 75.6, QED 0.71
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1
InChIKey: VOECTRCAVWTNGI-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of 6 His-tagged Helicobacter pylori MurI ATCC 700824 extracted from Escherichia coli BL21 DE3 cells assessed as turnover of D-glutamate to L-glutamate incubated for 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.6, ALogP 4.76, HBA 7, HBD 3, PSA 100.87, QED 0.36
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(C(F)(F)F)cc2)n1
InChIKey: YBQSAHLPWUIIGY-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.37, ALogP 3.46, HBA 5, HBD 2, PSA 75.6, QED 0.71
Compound (SMILES): Cc1nc(-c2cc(Br)c(OCC3CC3)c(Br)c2)sc1C(=O)O
InChIKey: HFGJYGGCOCLTTK-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 185.1 nM (pChEMBL 6.730000019073486)
Descriptors: MW 447.15, ALogP 5.13, HBA 4, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): COC[C@H]1CN(c2ccccn2)CCN1c1ncc(NC(=O)c2ccc(-n3cccn3)nc2)cn1
InChIKey: NZSBYRNASCNLIV-HXUWFJFHSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-1 from alpha-synuclein (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 471.53, ALogP 2.05, HBA 10, HBD 1, PSA 114.19, QED 0.43
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(F)nc3)cc12
InChIKey: QLGGOTNYJIKNBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to recombinant MAO-B (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 271.25, ALogP 2.91, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YVACCDYMBYQRTM-SZMVWBNQSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 631.76, ALogP -0.86, HBA 9, HBD 10, PSA 284.15, QED 0.04
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CNCCC(=O)O
InChIKey: SZDRCYOFTUMVGH-PKTZIBPZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.52, ALogP 4.9, HBA 4, HBD 2, PSA 71.45, QED 0.49
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QSZACRZLMAQFAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 816.84, ALogP 8.47, HBA 7, HBD 3, PSA 126.7, QED 0.09
Compound (SMILES): COc1cc(-c2ccc3nc4c(c(N)c3c2)CCCC4)ccn1
InChIKey: WMLCFSPODJQACH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 305.38, ALogP 3.77, HBA 4, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): O=c1[nH]c(-c2ccccc2)nc2c([N+](=O)[O-])cccc12
InChIKey: SVUNQNLQMRANEA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 267.24, ALogP 2.5, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CCC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JEVSRDBWTIKVBH-PAXBEXPZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1003.14
Compound (SMILES): Fc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: QEIPRWTXXOEWKC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.96, ALogP 5.44, HBA 5, HBD 0, PSA 45.4, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: SDCHKLCQGRWWQE-XZOQPEGZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 (unknown origin) using peptide-based substrate by Z'-LYTE kinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 594.72, ALogP 2.62, HBA 9, HBD 4, PSA 171.88, QED 0.25
Compound (SMILES): Cc1cc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)ccc1C(=O)O
InChIKey: LMIGLJMCEAWFGM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 515.44, ALogP 6.82, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(C(=O)NO)cc1)S2
InChIKey: COEQQODMQRKZDZ-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5cnccc45)cn2)C3)cn1
InChIKey: ZBVGGZDDJDSQPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 591.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 423.52, ALogP 4.16, HBA 6, HBD 0, PSA 54.38, QED 0.48
Compound (SMILES): C=C1C(=O)OC/C1=C\c1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc12
InChIKey: WYCUOQWEOOFMSR-RIYZIHGNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.3, ALogP 4.68, HBA 5, HBD 0, PSA 65.37, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: PQDFZBCELUQPNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 602.68, ALogP 4.93, HBA 11, HBD 2, PSA 109.67, QED 0.31
Compound (SMILES): O=C(NCCSc1ccc(-c2ccc(F)cc2)cn1)c1ccc(F)cc1
InChIKey: ZCOXHPKYQXWSQX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.42, ALogP 4.55, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): CCO[C@@H](c1cc(O)cc(O)c1)[C@@](O)(c1ccc(O)cc1)c1c(O)cc(O)cc1/C=C/c1ccc(O)cc1
InChIKey: ZIQFGYOHGGAPTP-ZLONULMZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 516.55, ALogP 5.1, HBA 8, HBD 7, PSA 150.84, QED 0.16
Compound (SMILES): CCN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccccn2)N=C(c2ccccc2)c2ccccc21
InChIKey: FWDPSCOIDWLUJY-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 532.65, ALogP 3.57, HBA 7, HBD 3, PSA 115.79, QED 0.42
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(N)ccc1/N=N/c1ccccc1
InChIKey: TUQDMFIWVOMPNN-DESRBJQCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp14 in HEK-293T cells cotransfected with pCoV-GLuc incubated for 24 hrs in the presence of coelenterazine-h by Gaussia luciferase reporter assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 384.44, ALogP 3.93, HBA 7, HBD 3, PSA 131.06, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](N)CCN)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: GJDQOIFWHYGNCO-ZHRRBRCNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) extracted from Escherichia coli BL21 (DE3) cells using RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 35 mins by FRET analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 404.51, ALogP 3.25, HBA 4, HBD 4, PSA 110.24, QED 0.48
Compound (SMILES): Cc1nc(-c2cnn(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: AAGZJKHYEQSNJC-NEWSRXKRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 540.02, ALogP 5.58, HBA 7, HBD 3, PSA 135.44, QED 0.36
Compound (SMILES): Cc1nnc2ccc(-c3nc4cnc(-c5cnn(C)c5)cn4c3Nc3ccc(Br)cc3)cn12
InChIKey: UAJKZKBXOSGPCD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated acetylated histone H4 peptide as substrate by AlphaScreen assay
Measurement: IC50 = 40.31 nM (pChEMBL 7.389999866485596)
Descriptors: MW 500.36, ALogP 4.65, HBA 9, HBD 1, PSA 90.23, QED 0.38
Compound (SMILES): CN(C)C(=O)C(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: FTJZBNKMDSNPTH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.53, ALogP 1.2, HBA 6, HBD 2, PSA 113.5, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccsc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: PKEGABRWPMVYHV-BHYZAODMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 733.92, ALogP 5.68, HBA 11, HBD 1, PSA 126.45, QED 0.22
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4c(c3)OCCO4)[nH]2)cc1
InChIKey: AQCNVIXFRGDMLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 435.48, ALogP 2.42, HBA 6, HBD 4, PSA 117.37, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(NC(=O)/C(C#N)=C/c3ccc(O)c(O)c3)n2)cc1
InChIKey: IEVSFEJIIBTPRP-RIYZIHGNSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.49, ALogP 3.17, HBA 8, HBD 3, PSA 140.38, QED 0.31
Compound (SMILES): CN(C)CCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: DELKTPHMOBPZSR-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 305.39, ALogP 2.51, HBA 4, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4cccnc34)n2)cc1
InChIKey: IGXOVFYJJUBROG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 112.76 nM (pChEMBL 6.949999809265137)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCNCC5)co4)cc3OC)nc2N1C1CCCC1
InChIKey: YMRNWSGSUDZLPY-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 546.68, ALogP 3.79, HBA 10, HBD 2, PSA 111.89, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-c4nnn[nH]4)cn3)n2)cc1
InChIKey: IJMBPGSZFCHRKQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 389.37, ALogP 4.15, HBA 7, HBD 2, PSA 92.27, QED 0.54
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(CC2CC2)c1=O
InChIKey: DKVWQNPBDMEJMO-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 316.31, ALogP 0.93, HBA 5, HBD 3, PSA 108.63, QED 0.76
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(O)CCC2)n1)C(F)(F)F
InChIKey: JBDRKUYQYBMWEN-UMPGHQJDSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.33, ALogP 3.82, HBA 6, HBD 3, PSA 82.96, QED 0.63
Compound (SMILES): Cc1nc(Cc2cnc(-c3ccc(C(C)(C)C)cc3)s2)nc(C(=O)NCC(=O)O)c1O
InChIKey: LRRIFNJONRHYNO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 440.53, ALogP 3.32, HBA 7, HBD 3, PSA 125.3, QED 0.54
Compound (SMILES): CC(C)Cc1nc2c([N+](=O)[O-])cccc2c(=O)[nH]1
InChIKey: LUIWUZIRHXUARM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.25, ALogP 2.03, HBA 4, HBD 1, PSA 88.89, QED 0.66
Compound (SMILES): C=CC(=O)N1Cc2ccnc(N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)c2C1
InChIKey: JLJZTMHMMKACMU-CYBMUJFWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 219.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.87, ALogP 2.25, HBA 7, HBD 1, PSA 83.48, QED 0.77
Compound (SMILES): COc1cc(OC)cc(-c2cc3ccc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)cc3cn2)c1
InChIKey: SWHRNWJRBPWUAY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 497.47, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)CN5CCOCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: QUZDRKUKJVDOMH-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 538.7, ALogP 4.09, HBA 6, HBD 2, PSA 76.73, QED 0.35
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3cnc(N4CCN(C)CC4)nc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: NGEUDCDSOMUIGA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 502.58, ALogP 1.68, HBA 12, HBD 2, PSA 130.12, QED 0.36
Compound (SMILES): CN1CN(CC2CCC2)Cc2c(O)ccc3oc(-c4ccc(O)cc4)c(c23)C1=O
InChIKey: FGQBIZNNQBCXAP-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis H37Rv Pks-13 TE domain using 4-MUH as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.46, ALogP 4.16, HBA 5, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cncn1C
InChIKey: RWNSUYGESWNYET-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 279.39, ALogP 3.77, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): CC(C)=CCC/C(C)=C/CCn1cc(C=C(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: LKZKXPAQADQGMK-MEVDHSCASA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.33, ALogP 3.01, HBA 5, HBD 4, PSA 145.77, QED 0.36
Compound (SMILES): CC1=CCC2CC1C(c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1nc(N2CC[C@H](O)C2)sc1C(=O)N1CCC2(CCOCC2)C1
InChIKey: FFVSSHLLOIRGPU-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.47, ALogP 1.67, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): COc1ccc(OC)c(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncn2)c1
InChIKey: CYFRQVBWDGYFLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 686.75, ALogP 5.22, HBA 10, HBD 2, PSA 138.46, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4ccc(Br)cc4)CC3)C2=O)c(F)c1
InChIKey: LCVCAUNYTQWRNC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 567.46, ALogP 4.55, HBA 5, HBD 2, PSA 76.12, QED 0.34
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@](F)(CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: RMLFIIGMSOBEKI-GIGWZHCTSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.64, ALogP 4.85, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): C=CC(=O)N(c1cc(OC)ccc1Cl)c1c(C#N)cnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DFCZVBFYNBYEJE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 550.06, ALogP 4.64, HBA 8, HBD 0, PSA 91.16, QED 0.27
Compound (SMILES): CN1CCCC(N2CC(Nc3ncc4c(c3F)[C@@](C)(c3cccc(Cl)c3F)CN(c3nn(C)cc3F)C4=O)C2)C1=O
InChIKey: PWYGNKGKIJWXPJ-VLEDXSGQSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 588.03, ALogP 3.57, HBA 7, HBD 1, PSA 86.6, QED 0.49
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cc(Br)ccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: GMAOJRBQBGMGRY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 570.85, ALogP 6.06, HBA 4, HBD 2, PSA 95.58, QED 0.29
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C1c1cccc(Cl)c1Cl
InChIKey: TYLYEIVUSJLURW-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 864.94, ALogP 10.12, HBA 7, HBD 2, PSA 99.98, QED 0.07
Compound (SMILES): O=C(NCc1c(F)cc(F)cc1F)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: ODRYBFOPSUPWKV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader assay
Measurement: IC50 = 25.69 nM (pChEMBL 7.590000152587891)
Descriptors: MW 484.45, ALogP 5.55, HBA 5, HBD 1, PSA 60.45, QED 0.4
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(I)c2)n1
InChIKey: PPZMQNNJQOVPPF-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 435.27, ALogP 3.04, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): CC(C)CCn1cnc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)c1
InChIKey: HBKPKNQEFVQLQZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 1.62, HBA 6, HBD 2, PSA 104.53, QED 0.82
Compound (SMILES): C[C@@H](Oc1c(-c2cn[nH]c2)ncn2nc(NC3CCOCC3)nc12)C(F)(F)F
InChIKey: DJNIIRXASVDECC-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged wild-type full-length human CDK2 (1 to 298 residues)/FLAG-tagged human Cyclin E1 (1 to 410 residues) extracted from baculovirus infected Sf21 cells using ULight-labeled eIF4E-binding protein-1 as substrate incubated for 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 397.36, ALogP 2.43, HBA 8, HBD 2, PSA 102.25, QED 0.68
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2ccccn2)c2ccccc21)Nc1cc(Cl)ccc1Cl
InChIKey: YPOJWPNGCQTGEF-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT-1 in human A549 cells assessed as potentiation of 3-BP-mediated cytotoxicity by measuring decrease in cell viability incubated for 72 hrs in presence of 3-BP by MTT assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.29, ALogP 4.63, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): O=C(O)CCCN(c1cccc(Br)c1)c1ccnc2ccc(C(F)(F)F)cc12
InChIKey: DSYHPCXKDVITHU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 453.26, ALogP 6.02, HBA 3, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): CCCCC(=O)N1CCC2(CCN(c3ccccc3-c3nnn[nH]3)C2)C1
InChIKey: HTKUAURHQJBUPV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 354.46, ALogP 2.49, HBA 5, HBD 1, PSA 78.01, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cccc(C(=O)N[C@@H](COC(C)(C)C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIKey: CGACNZIHYVYZMT-SANMLTNESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 619.08, ALogP 6.46, HBA 5, HBD 2, PSA 100.63, QED 0.27
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CC(F)(F)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: JISRCQQMMJBCCZ-NRFANRHFSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.42 nM (pChEMBL 8.029999732971191)
Descriptors: MW 573.62, ALogP 5.1, HBA 10, HBD 0, PSA 97.72, QED 0.29
Compound (SMILES): CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)Cc4ccc(Cl)cc4)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O
InChIKey: YLUPQQLZOKCSAF-ZFAZWSTCSA-N
Target: DIS3-like exonuclease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYB7
Assay: Binding affinity to DIS3L2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 995.64, ALogP 4.77, HBA 17, HBD 3, PSA 201.45, QED 0.17
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3cccc4ccccc34)[nH]2)cc1
InChIKey: KIIGDNWZTVZXFA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.53, ALogP 4.99, HBA 4, HBD 4, PSA 112.9, QED 0.27
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCCCC3)CC2)C1)C(C)C
InChIKey: RWNSYEAKABZZBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 523.7, ALogP 5.76, HBA 6, HBD 0, PSA 61.8, QED 0.44
Compound (SMILES): Nc1nc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c2nc[nH]c2n1
InChIKey: AQXHCLJUCJBGSG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 11083.5 nM (pChEMBL 4.960000038146973)
Descriptors: MW 453.5, ALogP 4.67, HBA 7, HBD 2, PSA 108.17, QED 0.33
Compound (SMILES): COCCn1cc(-c2cc(-c3ccn(C)n3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: HTKKVTZQRKGMHM-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.67, ALogP 4.34, HBA 8, HBD 1, PSA 86.44, QED 0.29
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(F)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IBOGKTVZIITHPR-DCHHJFKFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.5, ALogP 2.11, HBA 7, HBD 3, PSA 133.96, QED 0.47
Compound (SMILES): O=C(CCCc1ccc(-c2ncc(F)cn2)cc1)Nc1ccc(F)cc1
InChIKey: UAVGBXLHALTJRR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.37, ALogP 4.38, HBA 3, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)COCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1
InChIKey: VOBFDSPBCKLUGR-DUAPLDJVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC1 (1 to 482 residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 885.06, ALogP 3.08, HBA 12, HBD 7, PSA 229.42, QED 0.05
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(-c4ccc(C(=O)NCc5ccco5)cc4)ncc3F)ccc2n1
InChIKey: GLZBHCUOEDJSCM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 468.49, ALogP 4.99, HBA 7, HBD 3, PSA 118.96, QED 0.32
Compound (SMILES): O=C(c1cnc(N2CC[C@@H](F)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: HFICSCINFSGAMG-GFCCVEGCSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.44, ALogP 2.33, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)C(C)(C)CCN3S(=O)(=O)N(C)Cc2ccccc2)CC1
InChIKey: LXKYWZNBIAPJGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 470.64, ALogP 3.22, HBA 4, HBD 0, PSA 64.17, QED 0.67
Compound (SMILES): CC(C)c1ccc(-c2c3cn[nH]c3nc3c2oc2cc(O)ccc23)cc1
InChIKey: PMDGRNSPXXAPKX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of recombinant human GSK3alpha using GSK-3 as substrate incubated for 1 hrs in presence of ATP by kinase-glo luminescent kinase Assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.39, ALogP 5.35, HBA 4, HBD 2, PSA 74.94, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)c2ccccc12
InChIKey: FNYLZUQZXVWJEH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 471.52, ALogP 4.97, HBA 5, HBD 2, PSA 88.39, QED 0.29
Compound (SMILES): N#Cc1ccc(C(=O)NC2CC3(CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3)C2)cc1
InChIKey: JBKKRHRARFUUCB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 16.71 nM (pChEMBL 7.78000020980835)
Descriptors: MW 424.43, ALogP 4.24, HBA 4, HBD 1, PSA 79.92, QED 0.8
Compound (SMILES): Cn1ccc2c(O[C@@H]3CCOC3)cc(C(=O)Nc3ccc(F)cn3)nc21
InChIKey: FSKUBIZBZUQLOE-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 356.36, ALogP 2.53, HBA 6, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GCZHHUMHPATEAL-XJVXHTCLSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 552.64, ALogP 6.91, HBA 4, HBD 1, PSA 87.03, QED 0.44
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UXTLAIXVRLJNNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 837.8 nM (pChEMBL 6.079999923706055)
Descriptors: MW 542.6, ALogP 2.49, HBA 8, HBD 4, PSA 188.5, QED 0.28
Compound (SMILES): C[C@H]1CN(c2ccc(F)cn2)CCN1c1ncc(NC(=O)c2ccc(N3CCC3)nc2)cn1
InChIKey: OJZJGLHGYJXMNT-INIZCTEOSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-1 from alpha-synuclein (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.51, ALogP 2.58, HBA 8, HBD 1, PSA 90.38, QED 0.64
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: CGPXZZTYPAUJMP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.66, ALogP 4.45, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1C(=O)NC1CC1
InChIKey: YUDDIKHEFKCRJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 3177 nM (pChEMBL 5.5)
Descriptors: MW 425.49, ALogP 4.87, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): O=C1Cc2cc(-c3ccnc4[nH]ccc34)ccc2CCN1CCN1CCOCC1
InChIKey: QXFTUZFAVZOSEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.49, ALogP 2.49, HBA 4, HBD 1, PSA 61.46, QED 0.74
Compound (SMILES): Cc1nc(C(=O)Nc2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(C(=O)N[C@H](C)c5ccc(F)cc5)cc43)c2C)c(C)s1
InChIKey: OFVKGUNJFPERHY-KSJDGYIASA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 557.65, ALogP 6.08, HBA 5, HBD 4, PSA 115.98, QED 0.22
Compound (SMILES): O=c1nc2n(c3ccccc13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: VSIZIQZZZMQTQO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 385.51, ALogP 4.42, HBA 4, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(C2CCCCC2)C1
InChIKey: XBKXIEKOCYYZEO-GINXKRCJSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 669.73, ALogP 5.07, HBA 6, HBD 3, PSA 136.48, QED 0.35