lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(-c4cccnc4)c(C=O)nc23)ncc1C#N
InChIKey: HYACOCXWYHINFX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 179.1 nM (pChEMBL 6.75)
Descriptors: MW 455.48, ALogP 3.03, HBA 9, HBD 2, PSA 134.82, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc[n+]([O-])cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: ZXMRFABCUNVKLL-VABKMULXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 528.42
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: HGMPWRAFSRXBRL-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 346.43, ALogP 2.94, HBA 4, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Cn1ccc(-c2cn(C)c(=O)c3cn(C[C@H]4CCN(Cc5ccccc5)C4)nc23)n1
InChIKey: VXGZVULSEFHJSP-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 402.5, ALogP 2.66, HBA 7, HBD 0, PSA 60.88, QED 0.51
Compound (SMILES): CNC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: CJWQNPWTSUWKLO-DZYZLUEUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 423.95, ALogP 4.11, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1-c1ccccc1
InChIKey: DILPWWRXPRYDEA-XYOKQWHBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 565.08, ALogP 6.72, HBA 7, HBD 2, PSA 92.27, QED 0.18
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccccc2F)s1)Cc1ccccc1
InChIKey: LCWHFDLDGZQUPY-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 382.5, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: YHLQULUANHMXAU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.43, ALogP 5.11, HBA 4, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1c(F)cccc1F
InChIKey: LHBXTERIEGKENK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.45, ALogP 5.18, HBA 3, HBD 1, PSA 58.22, QED 0.47
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1Br)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: MSFUFUBCMHXPCS-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 516.42, ALogP 5.78, HBA 3, HBD 4, PSA 81.84, QED 0.18
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1
InChIKey: XTVOFVYFNMNPON-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.86, ALogP 2.54, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CCCCCCC(=O)NO)cc4)ncc3F)cc21
InChIKey: GXMWQAXYHFYSNS-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Inhibition of CD4 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 565.63, ALogP 5.31, HBA 8, HBD 4, PSA 134.06, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCC(=O)NCCCC[C@@H](NC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: VCVFSJYUEWWTDK-ZLZZETJQSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 5100.78
Compound (SMILES): COc1cc(SCCCF)c(OC)cc1CCN
InChIKey: XAFVGDRNPGLCMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 273.37, ALogP 2.66, HBA 4, HBD 1, PSA 44.48, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc(C(F)F)cc2)cnc1N
InChIKey: FBWSLJYZSXAWOS-YVEFUNNKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.45, ALogP 3.85, HBA 4, HBD 2, PSA 88.32, QED 0.76
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCC(=O)Nc4ccc(N5Cc6ccc(O)cc6OC5=O)cc4)c3C2=O)C(=O)N1
InChIKey: BLWJNFIWBHIIPJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to MIF in human A549 cells assessed as inhibition constant
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 597.58, ALogP 3.14, HBA 9, HBD 4, PSA 174.45, QED 0.22
Compound (SMILES): CC(C)n1cnc2c3nc(nc21)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: SSLBNYNQLLNSCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 513.67, ALogP 3.01, HBA 10, HBD 2, PSA 114.27, QED 0.54
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length CDK2 (1 to 298 residues)/N-terminal GST-tagged Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate by stopped flow fluorescence spectrometric analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)Oc2cc(O)ccc21
InChIKey: MNMGQRVKDRTCRQ-MTJSOVHGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.37, ALogP 4.59, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): Cc1nc2sc3c(NC4CC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: VHSSFNRSSBRKFB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.81, ALogP 4.08, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1ccc(Br)cn1
InChIKey: HOIBAJHOXKMJQZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.11, ALogP 4.59, HBA 6, HBD 1, PSA 103.6, QED 0.26
Compound (SMILES): CNC(=O)[C@]1(c2cccc(-n3nc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C[C@H](C)C1
InChIKey: YRMLHYLVPLNXCV-QSAFDGGLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 515.58, ALogP 4.15, HBA 6, HBD 1, PSA 71.64, QED 0.55
Compound (SMILES): C=CCNc1nc(-c2cnc3ncccn23)cs1
InChIKey: WZTMJSDZDOBEKC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 257.32, ALogP 2.45, HBA 6, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cc2ccccc2s1)C(=O)NCCc1ccccc1
InChIKey: NRCMJHXCOWXPGH-CAPFRKAQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.97, HBA 5, HBD 1, PSA 87.03, QED 0.51
Compound (SMILES): O=C(c1cncc2ccc(F)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: WGBIKPCBZHDKAT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 418.3, ALogP 4.64, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): CNC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: HKIXPZAHPHKWJJ-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of full-length BTK (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 599.68, ALogP 3.26, HBA 12, HBD 2, PSA 171.11, QED 0.26
Compound (SMILES): COc1ccccc1C1OCCN(C2CCN(C(=O)C(=O)O)CC2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: CWXXSRJDRLWGSS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 600.11, ALogP 4.14, HBA 6, HBD 1, PSA 116.69, QED 0.41
Compound (SMILES): COc1cccc(C#CC2(OC)CCN(Cc3cnc(NC(C)=O)s3)CC2)n1
InChIKey: NEQINUMVNQRSCT-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 66.53 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.5, ALogP 2.54, HBA 7, HBD 1, PSA 76.58, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCO)c2n1
InChIKey: FWIUSGRKDAWGGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 449.94, ALogP 4.3, HBA 7, HBD 2, PSA 92.93, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIKey: DYSAFZJVBVZJJO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.54, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): COC(=O)c1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)cc1
InChIKey: LOIROCCLDWWUMW-MHBOXNGFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 606.48, ALogP 3.54, HBA 10, HBD 4, PSA 160.55, QED 0.17
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: IPASVCJCQJHPFT-ZHZULCJRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 60.03 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.49, ALogP -0.1, HBA 6, HBD 5, PSA 156.94, QED 0.11
Compound (SMILES): CN(C)c1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc2s1
InChIKey: CNPSFJASCVGGJB-BJMVGYQFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 499.43, ALogP 4.12, HBA 5, HBD 0, PSA 56.75, QED 0.51
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1
InChIKey: DOKILESCUSCJJG-HHHXNRCGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 585.75, ALogP 4.01, HBA 6, HBD 3, PSA 105.83, QED 0.35
Compound (SMILES): C#CCCCNC(=O)c1ccc(-n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)cc1
InChIKey: LSHAYFDZIOIKII-KRWDZBQOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of 6His-tagged human UCHL1 using Ub-Rh110Gly as fluorogenic substrate preincubated for 1 hr followed by substrate addition by plate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.45, ALogP 1.76, HBA 6, HBD 2, PSA 103.05, QED 0.43
Compound (SMILES): Cc1cccc(Cc2c(C)nc3ncnn3c2N(C)C)c1
InChIKey: VTWDOQRDYOXWPJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 281.36, ALogP 2.4, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: IKFWZENRPDGHAA-RTBQAPNASA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.55, ALogP 2.49, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: BNWUUGRLOVBMPC-BYRISHOASA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 5037.72
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C#N)c(F)c2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BUAWRPLKRNQTJW-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 805.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 475.45, ALogP 3.1, HBA 6, HBD 2, PSA 103.39, QED 0.64
Compound (SMILES): Cc1ccc2c(n1)OCCCCCC1(CCNCC1)CNc1nc(n3ncc(C(C)C)c3n1)NC2
InChIKey: CWZJJLMGMPZMDY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 478.65, ALogP 4.3, HBA 9, HBD 3, PSA 101.29, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(Cc2sc(N)nc2C(=O)O)cc1
InChIKey: AYYRKHOAVHMIBU-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 92140 nM (pChEMBL 4.039999961853027)
Descriptors: MW 290.39, ALogP 3.31, HBA 4, HBD 2, PSA 76.21, QED 0.91
Compound (SMILES): O=C(CO)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: ZNUGWHPANVBLEO-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 475.59, ALogP 1.63, HBA 6, HBD 3, PSA 117.2, QED 0.45
Compound (SMILES): CCOc1cccc(Nc2nc(NC3CCCCC3N)c(F)c3cn[nH]c(=O)c23)c1
InChIKey: RHONRRXZHKGULI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of N-terminal His-tagged recombinant human FER using FL-Peptide22 as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 412.47, ALogP 3.28, HBA 7, HBD 4, PSA 117.95, QED 0.49
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(c2ccc(C)cc2)C2CCC2)c2ccccc21
InChIKey: JNJAYXULQACSHK-QUWDGAPNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.63, ALogP 6.36, HBA 4, HBD 1, PSA 42.94, QED 0.33
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2sccc2C)c1
InChIKey: AMNYJTDKYHWCRC-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.57, ALogP 4.91, HBA 4, HBD 3, PSA 53.16, QED 0.55
Compound (SMILES): OC1c2c(C(F)(F)F)cn(-c3cncc(F)c3)c2CC(F)C1F
InChIKey: VJPWMMFXJAEPAX-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.24, ALogP 3.3, HBA 3, HBD 1, PSA 38.05, QED 0.81
Compound (SMILES): NCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: SESKEEYEKCXIOS-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 663.22, ALogP 5.81, HBA 10, HBD 2, PSA 120, QED 0.16
Compound (SMILES): COC(=O)c1ccc2c(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c[nH]c2c1
InChIKey: VTAQVASXCUBRCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.49, ALogP 3.48, HBA 9, HBD 2, PSA 148.39, QED 0.38
Compound (SMILES): Cc1ccc2c(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc(=O)[nH]c2c1
InChIKey: UMEBYRJAVPRJEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his6-tagged EGFR (unknown origin) (641 to 1186 residues) expressed in baculovirus Sf9 cells incubated for 1 hr in presence of ATP and MgCl2 by DELFIA/Time-Resolved fluorometry analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.45, ALogP 5.36, HBA 3, HBD 1, PSA 50.68, QED 0.46
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CCCCC1)C(C)(C)C
InChIKey: ZBWCAPBPHSAJFD-WPFOTENUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 612.76, ALogP 4.25, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIKey: QEHJHLXNTGNJHH-QPJJXVBHSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A N24 deletion mutant transpeptidation using IsdA64-323 as substrate preincubated for 20 mins followed by substrate addition and measured after 1.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.36, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCOCCCCOCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: NDNKGWXVUQLCMA-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) by fluorescence polarization method
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 847.99, ALogP 3.73, HBA 13, HBD 4, PSA 214.14, QED 0.13
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: DWZIHGHEWITDKK-HOJAQTOUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 528.51, ALogP 2.43, HBA 8, HBD 2, PSA 151.43, QED 0.31
Compound (SMILES): COc1cc(CCCNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc(OC)c1OC.Cl
InChIKey: APLXAMNWJJROOH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.47, ALogP 2, HBA 8, HBD 4, PSA 118.51, QED 0.33
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(C)C)cc1)NC2(C)C
InChIKey: OFGLINJVHQFFRW-QRVBRYPASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 283.46, ALogP 5.21, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CCCCC3)nn12)c1ccc2ccccc2c1
InChIKey: TWRWZGITFVHFTN-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.64, ALogP 4.7, HBA 7, HBD 2, PSA 104.68, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: YMOKYFTVZVHRSA-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) by fluorescence polarization method
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.54, ALogP 1.06, HBA 9, HBD 3, PSA 152.37, QED 0.3
Compound (SMILES): CNC[C@@H](O)CN(C)Cc1ccccc1OCc1cccc(-c2nccs2)c1
InChIKey: WYAODYBTCNOEPW-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC1CCN
InChIKey: PTWAMJRFMLXZPR-UFXYQILXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.21
Compound (SMILES): CCCCCCCC#Cc1cc(O)cc(=O)[nH]1
InChIKey: FGWRYKCDOKCVPJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 233.31, ALogP 2.79, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](CO)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: PBBZMQSTYBBLDS-GTNSWQLSSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 456.83, ALogP 3.53, HBA 5, HBD 1, PSA 80.46, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1
InChIKey: PBBHWCHDMSNZHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 433.49, ALogP 2.98, HBA 4, HBD 3, PSA 118.36, QED 0.54
Compound (SMILES): O=C(NC1(C(=O)Nc2ccc(F)cc2)CCCCC1)Oc1ccccc1
InChIKey: ROBQBFFNCGTMLM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 356.4, ALogP 4.26, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4cccc(F)c4)cc3c2)cs1
InChIKey: AJQDBEKAFCLMQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCc3nccnc3C2)c2nc(C)c(C)nc21
InChIKey: GLMBDKLIDHCXRV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 2.93, HBA 8, HBD 2, PSA 123.05, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](C#N)CC(=O)N[C@@]3(C)CC[C@H]21
InChIKey: ZTQLHQMUCAVYEK-ZVFDJVLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 435.61, ALogP 4.41, HBA 4, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)n[nH]c3c2F)c1F
InChIKey: GTWIXNVMRVUZIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 5 mins in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 534.91, ALogP 4.9, HBA 6, HBD 3, PSA 125.65, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: RNYOIAIBUHJEAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 471.52, ALogP 2.11, HBA 9, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)nc2)n1
InChIKey: VCZRYZZCLOMGOV-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.55, ALogP 3.24, HBA 9, HBD 2, PSA 94.99, QED 0.47
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)OC(c3ccccc3)c3ccccc3)C[C@@H]21
InChIKey: SEAMCLKHBPMBQU-LSBAASHUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 503.6, ALogP 3.08, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): Cc1cnc(NC2CCC(N)CC2)nc1-c1cnc2ccc(-c3ccccc3)cn12
InChIKey: OVOYRPVIZNJKHS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity FLT3-ITD mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.51, ALogP 4.45, HBA 6, HBD 2, PSA 81.13, QED 0.53
Compound (SMILES): O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1)C(F)(F)F
InChIKey: ZNHGDHMRDUGHAZ-ZTFGCOKTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.93, ALogP 4.57, HBA 6, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): Cc1cc(C)cc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)c1.Cl
InChIKey: GFVJDFLVEWAWSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.45, ALogP 5.5, HBA 3, HBD 1, PSA 48.14, QED 0.63
Compound (SMILES): Cc1ccc(-c2cncc(NCCN(C)C)n2)cc1CC1SC(=O)NC1=O
InChIKey: IZFOGLBXKOXECB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.49, ALogP 2.32, HBA 7, HBD 2, PSA 87.22, QED 0.76
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1
InChIKey: JMCPTKALNGXCPF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 337.39, ALogP 4.92, HBA 4, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): Clc1ccc(-c2cc(-c3ccco3)no2)c(Cl)c1
InChIKey: JHBNDRPRPWRMJU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 280.11, ALogP 4.91, HBA 3, HBD 0, PSA 39.17, QED 0.67
Compound (SMILES): COc1ccc(/C=N/OC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)c(OC)c1OC
InChIKey: SSKJEIYVCFBVQJ-ODCIPOBUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.3, ALogP 2.86, HBA 8, HBD 1, PSA 126.51, QED 0.38
Compound (SMILES): Cc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1
InChIKey: LVQUCOHNPYQDRR-FGZHOGPDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-arachidonoyl[14-C]-ethanolamine as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 1631 nM (pChEMBL 5.789999961853027)
Descriptors: MW 433.49, ALogP 3.53, HBA 5, HBD 0, PSA 71.33, QED 0.59
Compound (SMILES): COc1cc(C(C)(C)C)c(OC)cc1CCN
InChIKey: MHNFTGKRRUDUST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 237.34, ALogP 2.5, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): O[C@@H](CNc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: WGNHFGLWDANFBX-NRFANRHFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: HEIJPGKBFFCUHF-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.46, ALogP 8.82, HBA 6, HBD 2, PSA 102.69, QED 0.17
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)Cc2ccc(C(C)(C)C)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: SNHJAZWMZSZXFM-XJKSQIOZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to human V1A receptor expressed in CHO cells by radioligand displacement assay
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1255.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Cl)c1
InChIKey: ARQACZBYYYOQIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)cc1.Cl
InChIKey: RTJUXLWOPBMFTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 306.37, ALogP 4.11, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(NCCN(C)C)nc2cc1OCCCN1CCCC1
InChIKey: CRBKCQHDUOARFT-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 513.73, ALogP 3.76, HBA 9, HBD 2, PSA 78.02, QED 0.39
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4ncccc4[N+](=O)[O-])ncc3c2)c1Cl
InChIKey: WLMGRXHXIUSBQM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of full length nanoluc-fused FGFR1 transfected in HEK293T cells assessed as target engagement incubated for 3 hrs in presence of K10 tracer by Nano BRET assay
Measurement: EC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 472.29, ALogP 5.67, HBA 8, HBD 1, PSA 112.3, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2nccc3ccccc23)cc(B(O)O)c1)C1CCCCC1
InChIKey: BFWQJUTWCNOUDE-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 488.35
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(/C=N/N3CCCCC3)nc2)c(F)c1
InChIKey: KUJPSLMNNBMNDC-SZMVHAFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfap-henazolum as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 398.44, ALogP 3.03, HBA 6, HBD 1, PSA 78.26, QED 0.78
Compound (SMILES): CO[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: BDVRJCQREJAPSI-ATZDWAIDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 424.93, ALogP 4.53, HBA 6, HBD 0, PSA 62.06, QED 0.62
Compound (SMILES): COC(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIKey: TUTGNQMQDNHSIK-VWLOTQADSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 588.71, ALogP 3.87, HBA 7, HBD 3, PSA 128.89, QED 0.29
Compound (SMILES): NC(=O)N1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(NC4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: LGICVDGDWJJCIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 527.42, ALogP 3.45, HBA 7, HBD 2, PSA 122.27, QED 0.52
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIKey: ATWJOSDBVRWRHS-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.55, ALogP 4.57, HBA 7, HBD 2, PSA 95.93, QED 0.44
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DRRCLPRPNIMFKT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 368.44, ALogP 5.39, HBA 2, HBD 1, PSA 45.33, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(C)c3ccccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: JMRCKNYZVBEWCU-DEOSSOPVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.38
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: DFTHVIQRRSAPMS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.59, ALogP 5.56, HBA 7, HBD 2, PSA 112.25, QED 0.21
Compound (SMILES): COC(=O)[C@@H](CCCCN)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: RSTDFWAADKCXJV-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.49, ALogP 3.18, HBA 5, HBD 2, PSA 86.35, QED 0.43
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(N)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: JHKSWNQMNVDRNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 528.64, ALogP 3.95, HBA 8, HBD 2, PSA 124.9, QED 0.33
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
InChIKey: CHSUEEBESACQDV-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at HA-tagged human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.56