lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6ccccc6)C[C@@H]54)no3)c(=O)c21
InChIKey: TYJQINOLZPZTBH-VYDXJSESSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay (90 minutes): The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 90 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 10 minutes or 90 minutes at room temperature prior to adding agonist. Following this incubation, about an EC50 concentration of cinnamaldehyde (75) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 386.42, ALogP 2.38, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(=O)C(F)(F)F
InChIKey: HEDHFDLLWZBOLO-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 7.31 nM (pChEMBL 8.140000343322754)
Descriptors: MW 506.46, ALogP 2.5, HBA 5, HBD 1, PSA 95.48, QED 0.55
Compound (SMILES): CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2O)[nH]c(C)c1C(C)=O
InChIKey: VLRZVZUSZCFVSS-SOFGYWHQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.39, ALogP 2.56, HBA 5, HBD 5, PSA 131.52, QED 0.18
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCCCNC(=O)C2CCC2)n1
InChIKey: PJLYZTYJSMPZHT-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.33, ALogP 3.77, HBA 7, HBD 3, PSA 96.76, QED 0.46
Compound (SMILES): Cc1cccc2c1-n1c(nnc1C1CCN(c3ccccc3)CC1)C[C@@H](O)C2
InChIKey: WKLUOFWDDQWQPZ-FQEVSTJZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.49, ALogP 3.42, HBA 5, HBD 1, PSA 54.18, QED 0.75
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(Br)cc1)CC2=O
InChIKey: AUEIZHQQOKHUGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 387.27, ALogP 5.5, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): NC(=O)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: IZGOZHQIEMPOFK-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.53, ALogP 1.93, HBA 5, HBD 2, PSA 112.81, QED 0.66
Compound (SMILES): O=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@H]2C2CC2)N1
InChIKey: QVGIFHDCHFYUMA-AWCRTANDSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 592.71, ALogP 3.4, HBA 5, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): COc1ccc(-c2cccc(C(C)(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: CIKOUCMYGNIROY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.79, ALogP 6.37, HBA 6, HBD 3, PSA 99.77, QED 0.17
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(/N=N\c3ccccc3)cc2)cc1)C(=O)O
InChIKey: GAKQARXXOLKBGC-IZHYLOQSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 390.44, ALogP 5.92, HBA 5, HBD 1, PSA 80.48, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3C#N)nc12
InChIKey: SRZMILHDDYHNHS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.41, ALogP 3.28, HBA 6, HBD 2, PSA 100.51, QED 0.67
Compound (SMILES): Cc1c(-c2c(-c3ccc(F)o3)sc3cccc(OC(Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIKey: XGGWJXPXXLTKDO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 assessed as inhibition constant incubated for 2 hrs in presence of fluorescein-PUMA peptide by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 827.3, ALogP 8.97, HBA 10, HBD 1, PSA 102.43, QED 0.1
Compound (SMILES): Cc1nc(N2C[C@@](Cc3ccccc3)(C(N)=O)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: OIXJNJDUOXZNSC-PPHZAIPVSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455.56, ALogP 3.58, HBA 5, HBD 3, PSA 108.13, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)Cc3nccn3C)c2)nc1C1CC1
InChIKey: XKQNNOSFJBTKAC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.49, ALogP 4.6, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2C1CC(COc2ccc3ccc(NC4CCC4)nc3c2)C(O)C1F
InChIKey: HTCLDNGTQXWAJI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.59, ALogP 4.05, HBA 10, HBD 3, PSA 128.93, QED 0.29
Compound (SMILES): CCOC(=O)Cn1nncc1CO[C@@H](C(=O)OCC)[C@@H](OCc1cnnn1CC(=O)OCC)C(=O)OCC
InChIKey: ZAYNPLZXLYWIHO-WOJBJXKFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 540.53, ALogP -0.41, HBA 16, HBD 0, PSA 185.08, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cccc(C(F)(F)F)c1
InChIKey: RYSSVQZTNMZMJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 384.33, ALogP 2.08, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cc(F)cc1Nc1nc2ccccc2s1
InChIKey: ZIJMURUKDMJETB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 452.6, ALogP 5.32, HBA 5, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): Cn1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](CCc4ccc5ccc(N6CCC6)nc5c4)O3)c3ncnc(N)c23)n1
InChIKey: WHHVWOZROKVCGT-JBRSBNLGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 510.6, ALogP 3.45, HBA 10, HBD 2, PSA 120.14, QED 0.36
Compound (SMILES): c1ccc([C@]2(CCNCc3scc4c3COC4)CCOC3(CCOC3)C2)nc1
InChIKey: IAOYZHHVWNDKPQ-ZMFCMNQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.54, ALogP 3.56, HBA 6, HBD 1, PSA 52.61, QED 0.75
Compound (SMILES): CCN1CCC(CCC(=O)c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)CC1
InChIKey: DZXZHTHCUKKYDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2383 nM (pChEMBL 5.619999885559082)
Descriptors: MW 525.74, ALogP 5.88, HBA 5, HBD 1, PSA 66.37, QED 0.25
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4cc(F)ccc4C(=O)NC4CCOCC4)c3)c3ncnc(N)c23)n1
InChIKey: PZLDDTHIHPGFPA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 542.58, ALogP 3.43, HBA 10, HBD 2, PSA 135, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(OC(F)(F)F)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: KGBCNTOGVNRFPN-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 624.62, ALogP 6.66, HBA 9, HBD 4, PSA 144.32, QED 0.19
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccsc2)[C@H]2C=C[C@@H]1C2
InChIKey: ZOGZUMFMIBABFJ-YHFSLCLQSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.63, ALogP 4.27, HBA 7, HBD 3, PSA 113.24, QED 0.42
Compound (SMILES): CC(OC(=O)CCCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: MFEJSNOCFGDCKD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human drug-tolerant MDA-MB-231/lapatinib cells assessed as after 24 hrs
Measurement: IC50 = 134.58 nM (pChEMBL 6.869999885559082)
Descriptors: MW 919.38, ALogP 9.22, HBA 13, HBD 1, PSA 188.21, QED 0.09
Compound (SMILES): CN(C)c1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: WAAMFRLMPUTKHA-WGQQHEPDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.47, ALogP 1.33, HBA 10, HBD 3, PSA 131.78, QED 0.42
Compound (SMILES): O=c1[nH]nc(/C=C/c2cccc(O)c2)o1
InChIKey: GCFFPSXJLAJUBR-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.19, ALogP 1.24, HBA 4, HBD 2, PSA 79.12, QED 0.77
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: MGZMRMPXXPSDEZ-CBLPJQPBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.39, ALogP -2.48, HBA 8, HBD 5, PSA 168.41, QED 0.38
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2
InChIKey: UMZFBMAHLWQSBF-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 410.41, ALogP 1.5, HBA 8, HBD 1, PSA 93.88, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(-c1ncco1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: WQKNBHUNFMJTGK-PVFWEKFRSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 517.52, ALogP 3.1, HBA 11, HBD 2, PSA 137.58, QED 0.35
Compound (SMILES): COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)n2)c(N)n1
InChIKey: JCRFLTOHIUBPBI-RBUKOAKNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 catalytic domain using FRET substrate with BACE-cleavable sequence
Measurement: IC50 = 2597 nM (pChEMBL 5.590000152587891)
Descriptors: MW 501.44, ALogP 1.79, HBA 10, HBD 3, PSA 159.86, QED 0.38
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)Nc1ccc(Cl)cc1
InChIKey: PPKIPROVSKBYAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity against human CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 309.2, ALogP 4.36, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DBVNJIZWSYAIOO-JXMROGBWSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 domain 2 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 526.57, ALogP 3.05, HBA 8, HBD 4, PSA 159.59, QED 0.16
Compound (SMILES): Cn1cnnc1SC(CCO)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: MTRRAWGMRTWEPY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.45, ALogP 3.7, HBA 7, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)cc1
InChIKey: YUTDFQBJLVANOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): COc1ccccc1-c1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12
InChIKey: WXWRMODVCNBNEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl I (unknown origin)
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 386.46, ALogP 4.19, HBA 4, HBD 2, PSA 84.24, QED 0.52
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1COc1ccc(/C=C/C(=O)O)cc1
InChIKey: ZOFFYJFCUATPDF-RUDMXATFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 95.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.41, ALogP 5.95, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): Nc1ccc2ccc(CO[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: WTNLPCXTLVTAKT-KCITZHQASA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.45, ALogP 1.4, HBA 9, HBD 4, PSA 145.33, QED 0.4
Compound (SMILES): CCC(Cc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PXUSNQGSDATUKH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarization plate reader
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 331.42, ALogP 4.95, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3cnc5c(c3)OCCO5)C4)cccc2o1
InChIKey: SCFWBZTVFCUBIZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.52, ALogP 1.18, HBA 9, HBD 1, PSA 135.3, QED 0.53
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2cncc(C(=O)NCCN(C)C)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BVYLNQRZZUYRSA-INIZCTEOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 561.99, ALogP 4.47, HBA 5, HBD 3, PSA 103.43, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc(SCC(=O)c3ccccc3)n2)cc1
InChIKey: QGDAKQINNRGDQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 476.58, ALogP 4.51, HBA 7, HBD 2, PSA 115.04, QED 0.22
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(N2CCN(C(=O)c3cccc(C)c3)CC2)c1
InChIKey: MXUIFIWRAXJOQB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.75, ALogP 5.14, HBA 6, HBD 1, PSA 99.26, QED 0.3
Compound (SMILES): COc1cc2cc[nH]c2cc1-c1ccncc1
InChIKey: CCGSQZWVGGCGET-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followed by stimulation and measured after 20 hrs by multiplate reader assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2cc([C@H](C)Sc3nncn3C)ccn2)nc1C1CC1
InChIKey: SDYUJFQWKSASKR-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 394.5, ALogP 3.9, HBA 7, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)COC1)c1ccccc1
InChIKey: HCYGWCRNGVMSHQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 393.53, ALogP 3.02, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3s2)c(C)c1CN1CCN(C(=O)C2CCCC2)CC1
InChIKey: RWOOSELAEQLUAG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.64, ALogP 5.49, HBA 5, HBD 1, PSA 48.47, QED 0.56
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCCCCCCCCCCCCCCC#C[Si](C)(C)C.N
InChIKey: NVPPVLKSAWGEPS-HZPIKELBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 607.85
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1
InChIKey: BRLZGRRJGHILMO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 535.62, ALogP 5.98, HBA 7, HBD 2, PSA 84.89, QED 0.3
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@@H](N)C3)ccn2)c1
InChIKey: QIAOICCYHUTCIB-WMLDXEAASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.56, ALogP 2.49, HBA 8, HBD 2, PSA 119.03, QED 0.55
Compound (SMILES): O=C(NCc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1)Nc1ccc(F)cc1
InChIKey: IJZOZBHFODVLOX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.33, ALogP 5.22, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): Cc1nc(C)c(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc1C
InChIKey: KEWISJYKUXJWQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 363.44, ALogP 1.41, HBA 5, HBD 3, PSA 127.07, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(CCN(Cc3ccc(/C=C/C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: BJYNMUDJJUQZAM-UQNWOCKMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 541.6, ALogP 4.69, HBA 6, HBD 4, PSA 124.12, QED 0.12
Compound (SMILES): CC(C)Nc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: UZQXPHDZFUAMQS-XMMPIXPASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 438.55, ALogP 4.28, HBA 7, HBD 3, PSA 86.2, QED 0.53
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(=O)[nH]ccc4c3)ncc2C(F)(F)F)CC1
InChIKey: RMRTXLQZCLZOKS-BETUJISGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 418.42, ALogP 3.76, HBA 6, HBD 4, PSA 108.72, QED 0.51
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(C)c4ccccc34)c3c(N)ncnc32)CC1
InChIKey: MPPPBOHWSLKOTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.62, ALogP 4.04, HBA 7, HBD 1, PSA 93.17, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: MKVWYGFIMREUPS-WIYYLYMNSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 36920 nM (pChEMBL 4.429999828338623)
Descriptors: MW 582, ALogP 3.89, HBA 6, HBD 4, PSA 129.29, QED 0.34
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCCC2O
InChIKey: BXVPMFQBRUNLCJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.64, ALogP 4.4, HBA 6, HBD 2, PSA 68.7, QED 0.7
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: KRYAHOVOJWDVHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.41, ALogP 3.14, HBA 7, HBD 2, PSA 120.24, QED 0.51
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: AMDOTTMNNWBGCT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 11990 nM (pChEMBL 4.920000076293945)
Descriptors: MW 406.79, ALogP 4.57, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): CCn1nc(CC(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)c2ccccc2c1=O
InChIKey: LZDULENBVZJPOB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 425.79, ALogP 4.15, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): Cn1cnnc1C[C@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)F
InChIKey: PPNUOLJCZIDXRV-QGZVFWFLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.37, ALogP 4.88, HBA 4, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(F)(F)CC3)cc2F)N1CC(C)(C)F
InChIKey: OKXWJFWWRKAVIK-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 6.27 nM (pChEMBL 8.199999809265137)
Descriptors: MW 491.55, ALogP 6.77, HBA 2, HBD 1, PSA 22.27, QED 0.41
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN(C)C(=O)C4)C3)[nH]c12
InChIKey: GBMLPFXWTFXSER-CABCVRRESA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.47, ALogP 2.43, HBA 3, HBD 2, PSA 68.44, QED 0.85
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(C(=O)O)c2)nc1C
InChIKey: PHDBFTZZCCYHLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 77322.4 nM (pChEMBL 4.110000133514404)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(F)c3)nc12
InChIKey: UOMZNVKLJDMKNJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.39, ALogP 3.55, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1
InChIKey: WWTGXYAJVXKEKL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human Gal4-fused TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP16 assessed as repressor activity of receptor by measuring decrease in reporter activity measured after 14 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.22, ALogP 2.78, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CC(O)C1CN(C(=O)c2ccnc(C(=O)Nc3cccc([C@H](C)Cc4nncn4C)c3)c2)C1
InChIKey: KLJQWRDKSDJZNN-AAFJCEBUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 2.26, HBA 7, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)cc(OC(C)C)c2)n1)OCC
InChIKey: MJSIJWAGQDTNDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 560.55, ALogP 4.43, HBA 11, HBD 1, PSA 147, QED 0.3
Compound (SMILES): CCc1c(C(=O)Nc2cccc(CCC(=O)OC)c2)[nH]c(C)c1C(C)=O
InChIKey: JHRZKNHRGHPRLU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 356.42, ALogP 3.45, HBA 4, HBD 2, PSA 88.26, QED 0.59
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: MPZJJSVEYKLWMN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 465.56, ALogP 5.22, HBA 8, HBD 2, PSA 103.77, QED 0.35
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1
InChIKey: LRSWBFBFWVRRKW-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 318.35, ALogP 2.19, HBA 4, HBD 2, PSA 72.46, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(-c4cccc(F)c4)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)cn2)CC1
InChIKey: PONZXJHPMSOTCH-QIMADWELSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 514.61, ALogP 3.26, HBA 8, HBD 3, PSA 112.3, QED 0.41
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: BEAMZXDHWORNKL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 525.66, ALogP 4.16, HBA 8, HBD 1, PSA 102.4, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CC(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)C1
InChIKey: MCUMYAKTAXMBJK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 453.34, ALogP 2.79, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VBGVAVOPKRZUPY-CFFNIIHUSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 38.64 nM (pChEMBL 7.409999847412109)
Descriptors: MW 941.19, ALogP -0.45, HBA 11, HBD 11, PSA 337.36, QED 0.03
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCN=C=S)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=C=S)CC[C@H]21
InChIKey: HHCVJTKFQLOGEN-QLBJFCOMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 526.81, ALogP 8.42, HBA 6, HBD 1, PSA 54.18, QED 0.18
Compound (SMILES): COc1cc2c[n+]3c(cc2c(CO)c1OC)-c1c(cc2c(c1OC)OCO2)CC3
InChIKey: YBDPGYNCDXZFOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 396.42, ALogP 2.6, HBA 6, HBD 1, PSA 70.26, QED 0.68
Compound (SMILES): CC(C)(F)CN1C2CCCC2c2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIKey: SJBOPDHPQHHVFX-ZXVUINKLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 468.52, ALogP 6.33, HBA 2, HBD 2, PSA 56.33, QED 0.43
Compound (SMILES): CC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: QLHZJCBKHPMFBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 393.44, ALogP 3.94, HBA 6, HBD 2, PSA 83.14, QED 0.65
Compound (SMILES): CS/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RNGASMXMRZMEMN-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 587.09, ALogP 4.7, HBA 4, HBD 1, PSA 103.72, QED 0.41
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6cn[nH]c6c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: TXFXBHKVLDLABM-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.53, ALogP 2.7, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C
InChIKey: SCZPGKAQAVZXIX-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 424.48, ALogP 2.04, HBA 5, HBD 1, PSA 78.41, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccs2)C(=O)N1)C(N)=O
InChIKey: QWXKBJJUABXBSX-QORCZRPOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 687.82, ALogP -0.62, HBA 11, HBD 5, PSA 219.74, QED 0.25
Compound (SMILES): CCc1cc(NCCN(C)C)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: YTHNLIMARKGTNQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.59, ALogP 4.06, HBA 9, HBD 2, PSA 107.01, QED 0.32
Compound (SMILES): COc1ccc(OC[C@H](C)N2CCC(C)CC2)cc1.Cl
InChIKey: VYWSHKNNERDNJS-UQKRIMTDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 263.38, ALogP 3.19, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCc1cc(N(C)C2CC2)c2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)n3)cc2n1
InChIKey: QSXHTVXODLFSEJ-SANMLTNESA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.64, ALogP 4.93, HBA 10, HBD 1, PSA 117.1, QED 0.29
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
InChIKey: WDCISMLTIYNJFE-CQOAVZOPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in Wistar rat brain membranes measured after 3 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1122.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: FRROZNKYJOKDQA-JRHISNECSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 10.38 nM (pChEMBL 7.980000019073486)
Descriptors: MW 903.1, ALogP -2.6, HBA 12, HBD 13, PSA 366.38, QED 0.02
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)cc3)cc12
InChIKey: KPJMNBPYRKCIGK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.51, ALogP 4.08, HBA 5, HBD 2, PSA 67.07, QED 0.59
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccnc6ccccc56)CC4)ccc3C2=O)C(=O)N1
InChIKey: IHLGPTIDKIATFF-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.56, ALogP 3.38, HBA 5, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): COC(=O)c1cc(-c2ccco2)c(C(F)(F)F)cc1N
InChIKey: KZHVDNDSMUFNFY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.22, ALogP 3.33, HBA 4, HBD 1, PSA 65.46, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCC(C)=O)c4)nc32)c1
InChIKey: IRALRETVHOBPON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.61, ALogP 5.06, HBA 9, HBD 2, PSA 128.1, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCCc2cccc(/N=N/c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: HEZWOHSKTQSNFY-ULIFNZDWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 495.63, ALogP 6.41, HBA 6, HBD 2, PSA 91.87, QED 0.18
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nn(CCOC)cc5c4)c(-c4c(Cl)c(C)cc5[nH]nc(N)c45)c3C)C2)C1
InChIKey: PLBFKXIQUNKTIN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 585.11, ALogP 5.29, HBA 8, HBD 2, PSA 119.88, QED 0.25
Compound (SMILES): CS/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RNGASMXMRZMEMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 587.09, ALogP 4.7, HBA 4, HBD 1, PSA 103.72, QED 0.41
Compound (SMILES): CC(C)C(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIKey: BJFLQGUKMCVUMZ-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 466.51, ALogP 2.21, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): C[C@@H](CN1CCC2(CC1)OC(=O)Nc1cccnc12)NC(=O)c1ccc(F)cc1
InChIKey: WNUXKZOMDJPUQQ-AWEZNQCLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 398.44, ALogP 2.89, HBA 5, HBD 2, PSA 83.56, QED 0.83