lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(Cn2ccnc2)cc1OC
InChIKey: CDURUMYRHZUMBX-IBGZPJMESA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 424.55, ALogP 3.17, HBA 8, HBD 3, PSA 111.11, QED 0.43
Compound (SMILES): CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CCO)n1
InChIKey: WYHMARFYRUASMT-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 564.52, ALogP 2.89, HBA 10, HBD 1, PSA 113.16, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4ccncc4)cc3)n1)C2
InChIKey: IWWPOKDCCFPYFJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using KKRPQRRYSNVF as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in presence of ATP by Z'-LYTE fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 4.81, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NC(=O)c2ccncc2)CC1
InChIKey: JEJVZDGRLIYMOS-KAYWLYCHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 48880 nM (pChEMBL 4.309999942779541)
Descriptors: MW 499.62, ALogP 2.49, HBA 7, HBD 2, PSA 101.72, QED 0.42
Compound (SMILES): Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn([C@@H]5C[C@H]6C[C@@H]5CN6C)c4)nc3cc2F)cn1
InChIKey: REFNAHFTYXTJKI-FQELHTAISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.57, ALogP 4.07, HBA 10, HBD 1, PSA 106.77, QED 0.42
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: AVRXPWHNFRJKJJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 539.68, ALogP 5.04, HBA 9, HBD 2, PSA 101.1, QED 0.33
Compound (SMILES): O=C1C(c2ccccc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: LDRICZIGBXSIDD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.44, ALogP 4.11, HBA 3, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): C=CCOc1c(CNn2cnnc2O)cccc1OC
InChIKey: ULWYKBXMZDRYQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin ) by Alphascreen assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.3, ALogP 1.3, HBA 7, HBD 2, PSA 81.43, QED 0.74
Compound (SMILES): CCCCCCCCOc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1
InChIKey: JBIOQXBDQQFDRE-VXKWHMMOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of recombinant mouse SphK2 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine and [gamma-32P]ATP as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 4.63, HBA 6, HBD 3, PSA 121.49, QED 0.23
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CCNC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc(OC)c1OC
InChIKey: FDSDNMJXILQXBF-QNGOZBTKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) by ELISA assay
Measurement: IC50 = 1741 nM (pChEMBL 5.760000228881836)
Descriptors: MW 567.62, ALogP 3.37, HBA 10, HBD 2, PSA 133.13, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)ccc3c(C(C)(C)C)cccc23)cc1
InChIKey: FOTKISDMFBTXGP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 518.64, ALogP 5.66, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): CC(O)(CCCc1ccc(Cl)cc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: IGMLUAMDKSQSBB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 435.95, ALogP 5.43, HBA 3, HBD 2, PSA 60.77, QED 0.54
Compound (SMILES): Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)c1C(=O)NCc1ccccc1
InChIKey: RDAMHUJTGOWZOX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 562.55, ALogP 6.08, HBA 5, HBD 1, PSA 53.4, QED 0.27
Compound (SMILES): Cc1cccc(-c2nc3cc(NC(=O)c4cc(C(=O)NCc5ccc(F)c(F)c5)c(F)cc4Cl)ccc3o2)c1
InChIKey: XBJNVKSFYGKANY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 549.94, ALogP 7.06, HBA 4, HBD 2, PSA 84.23, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIKey: UJZALQXINYORAO-MIIQBLTRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1199.32
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(O)(c2cccc(O)c2)C(CN(C)C)C1
InChIKey: PBDPQNYBBXZGBB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 309.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.5, ALogP 2.54, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(C2OC[C@@H](O)[C@@H]([C@H](O)C[S@+]3C[C@@H](O)[C@H](O)[C@H]3CO)O2)cc1
InChIKey: OEHZQVWXEWULQX-UWLLEWQTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.44, ALogP -1.55, HBA 9, HBD 5, PSA 162.75, QED 0.21
Compound (SMILES): Cc1ccncc1Cn1c(=O)c2cncn2c2ccccc21
InChIKey: TWLGAAXWYXTXLT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cc(CO)on4)CC[C@@H]32)C1
InChIKey: WQANJTALVHXWJH-SFXVUFDXSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABAA alpha2beta1gamma2 receptor expressed in Xenopus laevis oocytes by two-microelectrode voltage-clamp assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.56, ALogP 5.04, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3c(CO)ccc3c(=O)[nH]2)cc1
InChIKey: XPFCXDCYIAOOBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 298.34, ALogP 2.01, HBA 4, HBD 3, PSA 77.73, QED 0.69
Compound (SMILES): Nc1cnc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cn1
InChIKey: XGFVOKJJQCQLJX-TYUFSLCMSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 351.41, ALogP 1.09, HBA 8, HBD 1, PSA 93.29, QED 0.88
Compound (SMILES): Cc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)S)cc1
InChIKey: DGOYOCWNRBRVGP-OUKQBFOZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.5, ALogP 4.75, HBA 4, HBD 2, PSA 55.13, QED 0.61
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)c1
InChIKey: WBKHQQZRHCECKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR d746-750 mutant using 5-FAM-EEPLYWSFPAKKKCONH2 as substrate incubated for 30 mins in presence of ATP
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 418.5, ALogP 3.46, HBA 7, HBD 1, PSA 68.74, QED 0.44
Compound (SMILES): Nc1c(-n2nnc(-c3cccs3)n2)c(=O)[nH]c2sc3c(c12)CCC3
InChIKey: AWESXODJRRKJNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.44, ALogP 2.36, HBA 8, HBD 2, PSA 102.48, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: BBRIVIRAAPNZBF-JREFTJHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as ERK phosphorylation incubated for 2 hrs by Alphascreen surefire method
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1016.27
Compound (SMILES): CCOc1ccc(Nc2cc(C)nc3ccc(Cl)cc23)cc1
InChIKey: NQNAQPVPGUVZAF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 312.8, ALogP 5.34, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: FNDFWBANYDEWBA-MVIMOGLESA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD2 domain (unknown origin)
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 958.68, ALogP 7.2, HBA 13, HBD 4, PSA 183.8, QED 0.07
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccccc4)cs3)cs2)c1
InChIKey: CNIUXHFXCOLCIK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 895.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.35, ALogP 6.98, HBA 5, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): CCCC(C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIKey: UOXKTTLWMUQDFC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 464.61, ALogP 6.01, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)C2
InChIKey: QWVKCTINPBKQMS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using KKRPQRRYSNVF as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in presence of ATP by Z'-LYTE fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 4.14, HBA 6, HBD 2, PSA 78.96, QED 0.54
Compound (SMILES): COC(=O)/C=C/c1ccc(OCCCNc2cc3c([nH]c4ccccc43)c(-c3ccc(OC)cc3)n2)c(OC)c1
InChIKey: GYNSNDXSMWEHDL-MHWRWJLKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys (Ac)-AMC as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 537.62, ALogP 6.47, HBA 7, HBD 2, PSA 94.7, QED 0.11
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)[C@H]2C[C@@H](F)C2)c1
InChIKey: LWBQXWADRRVTID-WOVMCDHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.86, ALogP 4.74, HBA 4, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): Cc1cc(Cc2cccc(Br)c2)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: BCPHDSQOXGPWEK-HZPDHXFCSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.25, ALogP 3.67, HBA 3, HBD 0, PSA 45.79, QED 0.84
Compound (SMILES): Cc1cncc(Cn2c(=O)c3cncn3c3ccccc32)c1
InChIKey: CAWMQQWIOZELOK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CN1CCN(CCCOC(=O)c2cccc3ccccc23)CC1
InChIKey: WIHUWBXGYFTMSY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO cells assessed as inhibition constant by scintillation counting method
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 312.41, ALogP 2.63, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccccc2F)OC[C@H]1O.[Cl-]
InChIKey: GQYDIEFLYLYTNA-IZZWIDMSSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.44, ALogP -1.32, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): O=C(CCCCCCNCc1cc2ccccc2[nH]1)NO
InChIKey: KZPHOMXAZIKWEU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 289.38, ALogP 2.71, HBA 3, HBD 4, PSA 77.15, QED 0.33
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccccc1OC.O=C(O)C(F)(F)F
InChIKey: RHMKWAMPMNHASD-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 279.3, ALogP 0.09, HBA 4, HBD 5, PSA 115.34, QED 0.4
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(Cl)cc3)S2)s1
InChIKey: XQVMZRZJENHXSZ-POHAHGRESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 336.83, ALogP 3.39, HBA 6, HBD 1, PSA 67.24, QED 0.85
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(CC2CCOCC2)O3)cc1
InChIKey: XUGZSZVPACAPNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.66, ALogP 5.1, HBA 5, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): CC1(C)O[C@H]2O[C@H](NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: LORDNJPNOIOTPN-FXSWLTOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BuChE
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.63, ALogP 4.26, HBA 7, HBD 3, PSA 84.87, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: HEDMOEAQWTUYFV-XMMPIXPASA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 459.55, ALogP 3.98, HBA 4, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: RDQXAQYEABCNQH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His6-tagged Gst fused recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate expressed in insect Hi-5 cells measured after 24 hrs by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.51, ALogP 2.86, HBA 6, HBD 3, PSA 130.83, QED 0.36
Compound (SMILES): CCN(CCCCCCCCCCCCn1cc(C=O)c2cc(OC)ccc21)Cc1cccc(O)c1
InChIKey: OESTWNDKVZPZBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.7, ALogP 7.59, HBA 5, HBD 1, PSA 54.7, QED 0.15
Compound (SMILES): Cc1cccc2c3ccccc3n(C)c12
InChIKey: TZWDSQCTTKKNEW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RNA as substrate incubated for 3 mins under shaking condition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 195.26, ALogP 3.64, HBA 1, HBD 0, PSA 4.93, QED 0.52
Compound (SMILES): CC(C)(O)C#Cc1cc2c(ccn2-c2ccnc(N)n2)cn1
InChIKey: ZHHNQRZGMYWFNK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 293.33, ALogP 1.52, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): CCCCCC(=O)N[C@@H](COCc1cccc(-c2ccccn2)n1)[C@H](O)c1ccccc1
InChIKey: OOIDUPZQOKFSOW-AZGAKELHSA-N
Target: Sphingomyelinase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P11889
Assay: Competitive inhibition of Bacillus cereus SMaseC assessed as inhibition constant
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.55, ALogP 4.46, HBA 5, HBD 2, PSA 84.34, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(OCCCN4CCCC4)cc3)nc12
InChIKey: HHNIHOCVIXALIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.01, ALogP 5.97, HBA 7, HBD 2, PSA 83.4, QED 0.29
Compound (SMILES): CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: IRRAJDSFKJVYNN-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.59, ALogP 0.86, HBA 6, HBD 3, PSA 148.47, QED 0.44
Compound (SMILES): Cn1ncc2cc(CN3CCO[C@H](COc4ccc(F)c(F)c4)C3)ccc21
InChIKey: JAKIOOTWQGBKAJ-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 373.4, ALogP 3.13, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): CN1CCC(CCN2CCN(c3ccccc3)CC2)CC1c1ccccc1
InChIKey: XMMGSSDPMICNSD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes assessed as inhibition constant in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.55, ALogP 4.28, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3nc[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: ZWXFZYUVBCAQID-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cccc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: GLJGKAWQDIIYEL-ODAIFMRVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 588.84, ALogP 5.84, HBA 6, HBD 2, PSA 66.07, QED 0.42
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(Cl)c3Cl)n2)cc(N2CCCC2=O)c1
InChIKey: WLOGGINYGSTRAN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.39, ALogP 4.43, HBA 7, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: NBVPHNBDESFHFB-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: IC50 < 3.5 nM (pChEMBL 8.456000328063965)
Descriptors: MW 518.66, ALogP 5.47, HBA 7, HBD 1, PSA 97.56, QED 0.32
Compound (SMILES): C[C@@H]1COCCN1c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: ITOKNBPWGKEKPE-CYBMUJFWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.44, ALogP 2.3, HBA 6, HBD 2, PSA 96.45, QED 0.83
Compound (SMILES): COc1cccc(CN2C(=O)CN(Cc3ccc(C(=O)NO)cc3)C(=O)[C@H]2Cc2ccccc2)c1
InChIKey: WPNBQZUEGUZARL-XMMPIXPASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 473.53, ALogP 2.8, HBA 5, HBD 2, PSA 99.18, QED 0.39
Compound (SMILES): CC[C@H](C)n1nc(N2CC(C(C)(C)O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: RDWYRIOEHIKPRE-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del (746 to 750) mutant autophosphorylation in human PC-9 cells harboring harboring EGFR del (746 to 750) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.68, ALogP 3.35, HBA 12, HBD 2, PSA 143.95, QED 0.32
Compound (SMILES): COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1O
InChIKey: CNMVOPXKKWCJHT-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric assay
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 274.23, ALogP 2.07, HBA 6, HBD 3, PSA 100.13, QED 0.59
Compound (SMILES): Cc1n[nH]c2cc(N(C(=O)NCCCn3cncc3C)C3CCCCC3)ccc12
InChIKey: DWKOIVNSZJZOOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 4.32, HBA 4, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: NGWDAWTZAYXPLB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.5, ALogP 5.68, HBA 2, HBD 1, PSA 27.63, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(c2ccc3c(c2)CCCN3C(=O)c2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: BWZWPDAHMTYUOQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 582.66, ALogP 4.47, HBA 8, HBD 0, PSA 123.43, QED 0.3
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(C3CCCC3)CC2)cc1
InChIKey: KIYHHLJJAXHOTQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 zinc finger ubiquitin binding domain (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 394.49, ALogP 2.09, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: ZSHWOZAWKHAWKL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 657.91, ALogP 6.21, HBA 8, HBD 0, PSA 78.22, QED 0.17
Compound (SMILES): CCCCc1nc2c(NC(=O)CCC)nc3ccccc3c2s1
InChIKey: BCOHTAAOUORPQF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 327.45, ALogP 4.93, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: NTFKMMZGMLEXET-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 549.5, ALogP 3.24, HBA 9, HBD 1, PSA 100.27, QED 0.47
Compound (SMILES): O=C(/N=c1\scc(-c2ccc(C(F)(F)F)cc2)n1-c1ccccc1)c1cccs1
InChIKey: APUIWZKNZHKCFJ-QQTULTPQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 430.48, ALogP 6.03, HBA 4, HBD 0, PSA 34.36, QED 0.39
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: UPACSVRRIRUWJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.86, ALogP 4.53, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CCC(=O)CNC(=O)Nc1nc2ccc(-c3oc4c(OC)c(O)c(O)c(OC)c4c(=O)c3O)cc2s1
InChIKey: MRGBLPQQHOOJIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 515.5, ALogP 3.3, HBA 11, HBD 5, PSA 180.45, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1
InChIKey: QZAFKCISRNOJGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)CCCN3C(=O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KWRQTKAOLXKOHO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 550.66, ALogP 5.07, HBA 6, HBD 0, PSA 104.97, QED 0.33
Compound (SMILES): COc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC)c3c2C=C[C@@](C)(CCC2=C(C)CCCC2(C)C)O3)c2c1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2
InChIKey: ZABFGDYTNLMKSZ-CRKOEVGVSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of his-tagged SARS-COV2 S-RBD binding to C-terminal Fc-tagged human ACE2 expressed in HEK293 cells incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 767.02, ALogP 12.16, HBA 8, HBD 0, PSA 89.52, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(CO)c(C(=O)O)c3ccccc32)cc1
InChIKey: ZCQLIUTYPMTSHL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 345.38, ALogP 2.38, HBA 5, HBD 2, PSA 96.6, QED 0.76
Compound (SMILES): Cc1cn(-c2ccccc2F)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: OBHFQERJBPUJPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc21
InChIKey: WZTHHXBUGHRRQX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.88, ALogP 4.24, HBA 6, HBD 1, PSA 122.76, QED 0.45
Compound (SMILES): COc1cccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: YQXARSVRDPJIEQ-RCJYHZQCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 64470 nM (pChEMBL 4.190000057220459)
Descriptors: MW 518.56, ALogP 4.43, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): Cc1cccc2c1N(Cc1ccccc1)C(C)(C)CN2C(N)=O
InChIKey: OOCUDZBLXFBFLB-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 309.41, ALogP 3.68, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc2cc([N+](=O)[O-])ccc2n1Cc1ccc(-c2ccccc2)cc1
InChIKey: FMXPLCOPRJODRZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) after 5 mins by colorimetric method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 474.48, ALogP 5.46, HBA 6, HBD 0, PSA 98.34, QED 0.19
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3F)cc2)nc2cnccc12)C(N)=O
InChIKey: UAFHHPALEOOBTA-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.47, ALogP 4.65, HBA 5, HBD 2, PSA 104.69, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: MSQGPWMOQMTFAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 467.5, ALogP 5.22, HBA 6, HBD 3, PSA 72.11, QED 0.37
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)ncc3c2)CC1
InChIKey: RPBSUTHPHZRROA-WKILWMFISA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.45, ALogP 2.96, HBA 5, HBD 2, PSA 88, QED 0.88
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NC2(Cc3ccccc3C2)C(=O)N1
InChIKey: YFKXNEKIMXIPLT-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 564.64, ALogP -0.94, HBA 7, HBD 7, PSA 205.74, QED 0.24
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD4 bromodomain 1 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COc1cc(N(C)C)ccc1/C=C1\C(=O)N(c2ccccc2)C(=S)N1C
InChIKey: CWJPOARFKDXYGC-SFQUDFHCSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 367.47, ALogP 3.37, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2cccc(Cl)c2)OC[C@H]1O.[Cl-]
InChIKey: LLMPEMQHRPKWLO-IZZWIDMSSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 407.89, ALogP -0.81, HBA 7, HBD 5, PSA 119.61, QED 0.4
Compound (SMILES): COc1cccc(Cl)c1NCc1cc(=O)n2nc(-c3ccccc3)nc2[nH]1
InChIKey: PEPOAHRJJMETTF-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to human FABP4 expressed in Escherichia coli assessed as degree of fluorescent shift by temperature-dependent fluorescence thermal shift assay
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.82, ALogP 3.36, HBA 6, HBD 2, PSA 84.31, QED 0.55
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
InChIKey: HLMMTQCQDCOGLJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 438.55, ALogP 5.02, HBA 4, HBD 1, PSA 79.62, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(Oc3ccccc3C(C)(C)C)c(NC(=O)Nc3ccccc3F)c2)cc1C(=O)O
InChIKey: XAJOXNWLUKPUDW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK cells
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 528.58, ALogP 7.93, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1OC
InChIKey: ZMTTVTGSKOFZGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.4, ALogP 4.38, HBA 7, HBD 1, PSA 87.56, QED 0.52
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc12
InChIKey: UOLMOXTZYVGLLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.98, ALogP 4.49, HBA 7, HBD 2, PSA 94.48, QED 0.44
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccn7nccc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: GAXRSLAUXVLRCM-USGALAMMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.01, ALogP 3.44, HBA 9, HBD 2, PSA 113.91, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4cccc(OC)c4)cs3)cs2)cc(OC)c1
InChIKey: WYFQLTFGHOLASO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 301.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 425.54, ALogP 5.7, HBA 8, HBD 1, PSA 65.5, QED 0.41
Compound (SMILES): CC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DJXDSLNVWJGLIS-IAVJCBSLSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of APC (303 to 739 residues) (unknown origin) assessed as inhibition constant preincubated for 60 mins followed by substrate addition and measured after 60 mins using Ac-GGGGEQLAINELISDGK-FITC as substrate by fluorescence polarization assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 673.68, ALogP -3.83, HBA 10, HBD 10, PSA 315.6, QED 0.06
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: ROJYDYHGBJZLCS-MEQWQQMJSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Competive inhibition of full length human METTL3/METTL14 expressed in Sf9 cells using single strand RNA 5'-AAGAACCGGACUAAGCU-3' and SAM as substrate incubated for 40 mins by HTRF assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 377.41, ALogP -1.76, HBA 10, HBD 4, PSA 151.65, QED 0.49
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCCc1ccc2c(c1)OCO2
InChIKey: YBWJGSABCCVGGV-HRQSHJORSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using p-nitrophenyl glycopyranoside as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 411.5, ALogP 0.29, HBA 8, HBD 4, PSA 111.85, QED 0.38
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(NCC(F)(F)F)ccc3c2)CC1
InChIKey: WOULUCUQPGBWEN-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 410.44, ALogP 3.66, HBA 5, HBD 3, PSA 87.14, QED 0.7
Compound (SMILES): O=C(Nc1cnccc1N1CCOCC1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: KZAWBYUYDLDFQY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 400.44, ALogP 2.88, HBA 7, HBD 1, PSA 84.65, QED 0.57
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1
InChIKey: ITGWQDKBZORLFI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 488.97, ALogP 5.19, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O)C1CCCCC1
InChIKey: DSRIHZWECPNXKK-JRADREEXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as ERK phosphorylation incubated for 2 hrs by Alphascreen surefire method
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1002.24
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig isolated trachea assessed as change in histamine-induced contraction
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): Cc1cc(Nc2ccc3nc(C)n([C@@H]4CCc5ccc(F)cc54)c3c2)[nH]n1
InChIKey: UVLUWTAFWTTZGT-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Lanthascreen kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.42, ALogP 4.79, HBA 4, HBD 2, PSA 58.53, QED 0.55