lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2[C@H](C)CCC[C@@H]2c2ccccc2)c1
InChIKey: AFQZJSBDHFWUKX-CRAIPNDOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.42, ALogP 3.47, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1-c1nc(-c2ccccc2)no1
InChIKey: QUVWIPWKEWECPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 370.48, ALogP 4.1, HBA 6, HBD 2, PSA 80.05, QED 0.65
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)F)c5)c4c3C2)C1
InChIKey: HSZFQJNNHWBMBO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.34, ALogP 5.17, HBA 3, HBD 2, PSA 69.22, QED 0.54
Compound (SMILES): CCNc1cc(C(=O)C2CCCC2)ccc1OC
InChIKey: TXWKZQAWLIBOLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 247.34, ALogP 3.5, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: RKDAMTQMGLWFJP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.58, ALogP 4.1, HBA 4, HBD 5, PSA 119.56, QED 0.22
Compound (SMILES): COc1ccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)cc1
InChIKey: YUPKKHKTFPHGDC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 352.44, ALogP 3.5, HBA 5, HBD 1, PSA 63.27, QED 0.76
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: WSYNLINRWAJHRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.89, ALogP 4.31, HBA 5, HBD 1, PSA 69.56, QED 0.58
Compound (SMILES): Cc1ccc(COc2ccc(/C=C/C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: ZPNNVBMYIYDTJU-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.39, ALogP 2.88, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): O=c1nc(NCc2cccc(Cl)c2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: KFYPOCIHFBNBFB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.88, ALogP 3.59, HBA 4, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)C)cc3)ccnc2[nH]1
InChIKey: IMPGMGZEUQLZQJ-GOSISDBHSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.44, ALogP 3.85, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): Cc1c(COc2ccc3c(n2)CCN(CCO)C3)cccc1-c1ccccc1
InChIKey: AIDXJUAWTKCDMT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 226.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.48, ALogP 3.99, HBA 4, HBD 1, PSA 45.59, QED 0.71
Compound (SMILES): CC1CCN(c2ccccc2CN2CCN(C(=O)C3(NC(=O)Oc4ccccc4)CCCCC3)CC2)CC1
InChIKey: CRPQEZVIEUHJNR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 126.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 518.7, ALogP 5.06, HBA 5, HBD 1, PSA 65.12, QED 0.58
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](NC(=O)CCNC(=N)N)CN2C1=O
InChIKey: KLOVFBFHFHKKJQ-ZUENRTTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1219.42
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2cccnc2)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: YRQMHWCAHZRBLS-DNQXCXABSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 310.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 470.51, ALogP 3.77, HBA 6, HBD 0, PSA 84.22, QED 0.43
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2OC)N3)ccc1F
InChIKey: ULCIVHLQFMURQB-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to recombinant his tagged EPHA2 (D596 to G900 residues) (unknown origin) expressed in Escherichia coli rosetta BL21(D3)-R3-pRARE2 competent cells assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 459.5, ALogP 3.14, HBA 8, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): O=C(Cc1ccccn1)Nc1cccc(NC(=O)c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
InChIKey: SMTDXOMEYWTOHC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 67.39 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.56, ALogP 4.06, HBA 5, HBD 4, PSA 121.45, QED 0.38
Compound (SMILES): Cl.O=C(c1ccc[nH]1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: ATCXIBXBADTBGE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 373.5, ALogP 4.37, HBA 2, HBD 1, PSA 39.34, QED 0.7
Compound (SMILES): COc1ccc2c(c1)S/C(=C\C(C)=O)N2CCN(C)C.O=C(O)/C=C/C(=O)O
InChIKey: YFJIWMCCAJQHMN-XAYIRVKOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate incubated for 60 mins in presence of ATP by ADP-glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.4, ALogP 2.6, HBA 5, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4cn[nH]c4)nc3)nc(-c3cccnc3)nc21
InChIKey: JWJSVFGSAKPIRW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.45, ALogP 3.31, HBA 8, HBD 2, PSA 110.09, QED 0.45
Compound (SMILES): CN1c2ccccc2Sc2ccc(C(=O)c3c(-c4ccc(Cl)cc4)nc4ccccn34)cc21
InChIKey: CEHRJVPAGNJNKJ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 467.98, ALogP 7.12, HBA 5, HBD 0, PSA 37.61, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIKey: QCEDMLHJEOQQBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.58, ALogP 4.41, HBA 8, HBD 2, PSA 125.59, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: NPQMLNFUSZPESN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 504.59, ALogP 2.23, HBA 6, HBD 2, PSA 144.07, QED 0.41
Compound (SMILES): COc1ccc(/C=C2\CC3(CC4C2OC(=O)C(C(C)=O)C4c2ccc(OC)cc2)OCCO3)cc1
InChIKey: CFJIQPJMDXSAQC-XSFVSMFZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.54, ALogP 4.15, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): OCCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: GXNDUQQUNKAFCI-SANMLTNESA-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 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 678.23, ALogP 6.23, HBA 10, HBD 2, PSA 114.21, QED 0.11
Compound (SMILES): CCc1nn(C(C)c2nn(-c3ccc(C(N)=O)cc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: DKXCQQQFCJDKKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.93, ALogP 3.67, HBA 8, HBD 2, PSA 130.53, QED 0.41
Compound (SMILES): CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccc2ncc(-c3ccc(C(N)=O)cc3)cc2c1
InChIKey: VDLDPRNGNVPZLP-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.52, ALogP 6.25, HBA 4, HBD 1, PSA 73.8, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CCCN2
InChIKey: KTUIHDXHABRDSX-NGSHPTGOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 382.59, ALogP 4.75, HBA 3, HBD 1, PSA 24.5, QED 0.74
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C3CCCC3)C[C@@H]21
InChIKey: JKOVQLJVSWDKKY-WOYTXXSLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.5, ALogP 0.87, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccc4c(C(=O)NC5CC5)n[nH]c4c3)cc12)c1cccc(F)c1
InChIKey: CBUOTIVMJSUFBO-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 495.56, ALogP 5.24, HBA 4, HBD 3, PSA 91.81, QED 0.3
Compound (SMILES): O=c1cc(O)cc(CCc2ccc3c(c2)Cc2ccccc2-3)[nH]1
InChIKey: MRUQZCGVIQYKRA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.36, ALogP 3.44, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(Sc1nc2cc(Cl)ccc2[nH]1)c1ccccc1
InChIKey: LLACXCGSKSLKLT-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 586.08, ALogP 5.89, HBA 9, HBD 2, PSA 147.95, QED 0.13
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC12CC(NC(=O)COC3CCCC3)(C1)C2
InChIKey: RVQWPASUHDLIRW-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.88, ALogP 2.59, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): O=C(Cc1ccc2ncccc2c1)Nc1ccccc1O
InChIKey: ZAMCVZKONRQIRK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using biotinylated histone H3 KAc peptide as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.31, ALogP 3.12, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): Cc1ncc2c(C(=O)N3CCn4ncnc4C3)c(N)n(-c3c(C)ccc(O)c3C)c2n1
InChIKey: DUNPLBXFZIMEHK-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 222.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 418.46, ALogP 1.88, HBA 9, HBD 2, PSA 127.98, QED 0.51
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCc1ccccc1
InChIKey: JVQHEJNJKMZGIQ-FVSFWJTLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current measured at holding potential of -80 mV by whole cell patch clamp analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.5, ALogP 3.11, HBA 10, HBD 2, PSA 143.48, QED 0.29
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: CXIHYKTXPXCING-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 597.75, ALogP 4.1, HBA 9, HBD 2, PSA 114.15, QED 0.26
Compound (SMILES): Nc1ncc(-c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(N)n1
InChIKey: IPSSOHLOIWTXSK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using DHF as substrate measured for 1 hr in presence of NADPH by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.32, ALogP 1.82, HBA 7, HBD 2, PSA 124.2, QED 0.65
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1
InChIKey: OVSNTAODIQQMHG-MRXNPFEDSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.41, ALogP 4.56, HBA 3, HBD 3, PSA 83.8, QED 0.6
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: CSICYBUDESSOGV-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 426.49, ALogP 4, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@H]3O
InChIKey: BQMSKLCEWBSPPY-UKRKRAMSSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Agonist activity at GPR183 (unknown origin) transfected in HEK293 cells assessed as reduction in forskolin induced cAMP generation incubated for 30 mins by Glosensor cAMP assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 418.66, ALogP 5.47, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1Cl
InChIKey: KFBWRNRNLGAXHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 319.74, ALogP 3.37, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(Br)cc4)CCCCC3)c2c1
InChIKey: JYGXMLSQXJFHRO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.44, ALogP 5.12, HBA 3, HBD 4, PSA 95.25, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3ncncc3c2)c1Cl
InChIKey: ATDRDEVUJYZLAC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.19, ALogP 4.62, HBA 4, HBD 0, PSA 44.24, QED 0.7
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(S(C)(=O)=O)ccc34)nn2)nc(N)n1
InChIKey: MRAZZSCETIEKQE-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 = 430.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 484.55, ALogP 3.1, HBA 9, HBD 2, PSA 156.23, QED 0.39
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CNC1
InChIKey: YUXAEVQPKOFNAM-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.55, ALogP 3.59, HBA 7, HBD 3, PSA 79.17, QED 0.57
Compound (SMILES): O=C(N[C@H](B(O)O)C1CCCC1)c1cn(C2CCCCC2)nn1
InChIKey: RRXAWRLAUGXLHH-AWEZNQCLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 320.2
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(OC)n1
InChIKey: DNYYSAMEGBUKGS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.46, ALogP 3.57, HBA 5, HBD 2, PSA 89.55, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Oc5cc(F)cc(F)c5)cc34)cc2)CC1
InChIKey: HTWHSWUSMBVLAB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 463.49, ALogP 4.64, HBA 5, HBD 2, PSA 73.49, QED 0.45
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: ZAEZRHQAXNPZLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 320.39, ALogP 4.5, HBA 4, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WACRGWFJGJAECA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 690.77, ALogP 7.03, HBA 9, HBD 3, PSA 158.42, QED 0.08
Compound (SMILES): CCOC(=O)[C@H]1CCC[C@@H](N2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)C1
InChIKey: CIXCZMMESQVZNW-RSVWQDTMSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 599.17, ALogP 6.19, HBA 6, HBD 0, PSA 85.38, QED 0.29
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)c3ccccc3)nc3ccccc3n12
InChIKey: WPISLGBRKJFEFJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.45, ALogP 3.21, HBA 6, HBD 2, PSA 84.21, QED 0.49
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: VONJCWNKPFFSJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 421.09 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.56, ALogP 5.97, HBA 4, HBD 3, PSA 79.04, QED 0.29
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2cccc3ccccc23)c1
InChIKey: IIOZWRHUCIVXTE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 4.43, HBA 3, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(Cl)c(OCc3cccc(C(F)(F)F)c3)ccc12
InChIKey: RCIPFOPLEVTYCR-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.77, ALogP 4.98, HBA 4, HBD 1, PSA 76.74, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1F
InChIKey: NOZFSJANGNHBHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.53, ALogP 4.59, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(C#N)c1
InChIKey: BUCUCXYWWOKADW-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha in human 786-0 cells assessed as increase in VEGF secretion incubated for 20 hrs by ELISA
Measurement: EC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 337.77, ALogP 4.43, HBA 4, HBD 1, PSA 78.92, QED 0.77
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C1
InChIKey: KMTYDGYYZOIXRG-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 477.96, ALogP 2.72, HBA 7, HBD 2, PSA 111.07, QED 0.43
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@@H](NC(=O)C(F)(F)F)c3ccc(Cl)c(Cl)c3)C[C@@H]21
InChIKey: XEECFZSCCBXVAE-GINZOMEDSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 588.41, ALogP 2.73, HBA 5, HBD 3, PSA 131.4, QED 0.45
Compound (SMILES): O[C@@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C1
InChIKey: LHGSCSVXVROEGG-VQTJNVASSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Binding affinity to human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 371.91, ALogP 3.38, HBA 4, HBD 1, PSA 39.6, QED 0.89
Compound (SMILES): O=C(NC1CCNCC12CC2)C(F)(F)Oc1ccccc1
InChIKey: KNKYRXMSMXONIQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 296.32, ALogP 1.92, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1-c1nc(Cc2ccccc2)no1
InChIKey: KRAAURHOVFFNAO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 41360 nM (pChEMBL 4.380000114440918)
Descriptors: MW 384.51, ALogP 4.02, HBA 6, HBD 2, PSA 80.05, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccc(Br)cc3)nn2)cc1
InChIKey: BAYWLNXXCPJWLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 507.44, ALogP 3, HBA 6, HBD 2, PSA 115.04, QED 0.45
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(CC4CC4)c(=O)c3c2C)c1Cl
InChIKey: NQCMGNQBWIZUQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.98, ALogP 4.8, HBA 6, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCNc2c3c(nc4cc(Br)ccc24)CCCC3)c1)N(C)C
InChIKey: FLOHVAHQZJYGNF-FQEVSTJZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 21.64 nM (pChEMBL 7.670000076293945)
Descriptors: MW 553.55, ALogP 6.87, HBA 5, HBD 2, PSA 66.49, QED 0.27
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NCCOCCOCCNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)ccc23)cc1
InChIKey: LJNIJZCOEWOQCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as dissociation constant incubated for 30 mins by fluorescence polarization assay
Measurement: Kd = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1008.38
Compound (SMILES): OC[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: UUBWUVRUWLCZIU-BXWFABGCSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 424.93, ALogP 4.13, HBA 6, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NCc3ccc(F)cc3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: JUMNBLZPOSPBHS-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 636.75, ALogP 6.12, HBA 8, HBD 2, PSA 110.91, QED 0.19
Compound (SMILES): Cl.O=C(CCc1ccsc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: CVETUNMYUBXSHO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 2101 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.61, ALogP 5.42, HBA 3, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCC[C@H](C)[C@@H]2c2ccccc2)c1
InChIKey: CUDIKPHGNNXSIE-MAUKXSAKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(C)nc21
InChIKey: BGGQMRVFAYRPSL-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 431.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIKey: IHIJJIZEEMJNAJ-GUJVFXRPSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to NRP1 (unknown origin) by MST analysis
Measurement: Kd = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 3846.43
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1F
InChIKey: SIWNXHOBDPWKBO-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 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 385.4, ALogP 5.06, HBA 5, HBD 2, PSA 75.72, QED 0.45
Compound (SMILES): [O-][S+](CCN1CCN(c2ncccn2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: HUITURDUBPCQAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 442.54, ALogP 3.42, HBA 5, HBD 0, PSA 55.32, QED 0.53
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4CC)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RUUWTDVRBGAQCD-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 475.55, ALogP 1.77, HBA 8, HBD 2, PSA 120.3, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)cn3ccnc23)cc1
InChIKey: JLVLTKCGOTVEIT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 404.4, ALogP 3.19, HBA 5, HBD 3, PSA 95.73, QED 0.35
Compound (SMILES): CCCOc1ccc(-c2c(-c3ccc(OC)cc3)noc2CC(=O)O)cc1
InChIKey: KPVYGOVUPVFOES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 367.4, ALogP 4.43, HBA 5, HBD 1, PSA 81.79, QED 0.63
Compound (SMILES): CC(C)(CCNS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1cccc(C(F)(F)F)c1
InChIKey: KXCVROIANYAWDS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293-A cells using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 4466 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.51, ALogP 2.73, HBA 7, HBD 2, PSA 118.12, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@H](C)/C=C\CCCC(=O)OC(CO)CO
InChIKey: UALQGVFKHLQMKV-PGLRJTKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor stably expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 5 mins by Lance Ultra cAMP assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCNC(=O)c2ccccc2CN3)CCNCC1
InChIKey: HXEWDPLWMXRCAA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system 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: Ki = 649.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 462.6, ALogP 3.17, HBA 8, HBD 4, PSA 108.27, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)N(c1cc(Cl)nc(OCCC(=O)O)n1)CCC2C
InChIKey: KDONKTZVXFGLDX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 361.83, ALogP 3.94, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(N)=O)c3)nc2c1
InChIKey: MOGMEJUYRKTIIK-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.18
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(S(=O)(=O)CC)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: WSIYLQSFWKMCOX-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 = 124.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 675.84, ALogP 3.82, HBA 10, HBD 2, PSA 148.29, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(OCC#Cc2ccccc2)c(CN(CC[C@H](N)C(=O)O)Cc2cc(C(C)(C)C)ccc2OCC#Cc2ccccc2)c1
InChIKey: XBGKZFCZOZXKQR-KDXMTYKHSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2 in human A549 cells assessed as reduction in glutamine uptake preincubated for 5 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 670.89, ALogP 7.95, HBA 5, HBD 2, PSA 85.02, QED 0.15
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: ABDZDGAYOUCIOR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.63, ALogP 4.97, HBA 9, HBD 4, PSA 137.3, QED 0.11
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: GBGSSFNSKISLHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 458.57, ALogP 2.25, HBA 7, HBD 2, PSA 124.27, QED 0.47
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5cc(C(F)(F)F)ccc5C)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: TVTKUQMRVFDNGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 593.05, ALogP 7.29, HBA 7, HBD 2, PSA 98.72, QED 0.18
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RDDXIDPAWAFIMB-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 519.58, ALogP 2.4, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(N3C(=O)c4cc(CNC5(C)CCC5)cc5cccc3c45)c2)C[C@H](C)C1
InChIKey: VARSHIIOTLRGIA-VYFJIZOZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.64, ALogP 6.01, HBA 5, HBD 1, PSA 63.05, QED 0.36
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccccc2)c1
InChIKey: QTEUKKSXBURGBJ-KBXCAEBGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=c1c2nnc(C3(C4CC4)CC3)n2c2c(n1CC1CC1)CCCC2
InChIKey: DAJMAHYQLJFZEY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 324.43, ALogP 2.62, HBA 5, HBD 0, PSA 52.19, QED 0.87
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCc5ccc(N)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: ZXUWYRWWPADNPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 568.13, ALogP 5.85, HBA 8, HBD 3, PSA 124.74, QED 0.13
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: KVTNKWRIIRDTBP-NSISKUIASA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 496.01, ALogP 3.78, HBA 7, HBD 2, PSA 102.16, QED 0.56
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCN(C4CCC(F)(F)CC4)CC3)nc12
InChIKey: YCMALEKADPQGHA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 362.42, ALogP 3.42, HBA 3, HBD 2, PSA 75.01, QED 0.88
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(CCc3ccccc3)c(O)cc2O)cc1
InChIKey: MELRMVMSSPWTLW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 386.45, ALogP 4.74, HBA 5, HBD 2, PSA 67.51, QED 0.5
Compound (SMILES): O=C(O)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c(F)c2)C1
InChIKey: KDERXOPPSIGTOL-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 576.53, ALogP 3.36, HBA 6, HBD 4, PSA 154.14, QED 0.33
Compound (SMILES): O=C(N[C@H](B(O)O)C1CCCCC1)c1cn(C2CCCCC2)nn1
InChIKey: SSGADSLNPZAYBK-HNNXBMFYSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 334.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: ZRKHYNZBHJKQOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 504.59, ALogP 2.5, HBA 6, HBD 2, PSA 144.07, QED 0.43
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: GFPDOXWFWOKWOV-HKBQPEDESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of N-terminal GST-tagged recombinant full length human c-Src kinase expressed in baculovirus-infected Sf9 cells preincubated for 30 mins followed by HTRF buffer addition and measured after 1 hr by HTRF KinEASE-TK assay
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 927.94, ALogP 7.18, HBA 16, HBD 3, PSA 184.75, QED 0.1