lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc1
InChIKey: DVQCGHRKXVPKEM-MTJSOVHGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 103.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 376.49, ALogP 4.21, HBA 7, HBD 1, PSA 58.34, QED 0.42
Compound (SMILES): NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1
InChIKey: RFKARSAQDWOGOR-GUHODPNCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1403.53
Compound (SMILES): COc1cccc2cc[n+](-c3ccc(Cl)cc3Cl)cc12.[Br-]
InChIKey: GBUNMMMESBLGDP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 305.18, ALogP 4.43, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccccc3CCC4)CC2)no1
InChIKey: MIKFJIZJMYELPB-JCNLHEQBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 348.45, ALogP 4.49, HBA 5, HBD 0, PSA 56.74, QED 0.68
Compound (SMILES): CN(C)CC1CN(C(=O)Nc2ccccc2)CCC1(O)c1cccc(O)c1.Cl
InChIKey: XIIXRLYEEBMXML-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in CHO cells incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 369.46, ALogP 2.7, HBA 4, HBD 3, PSA 76.04, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: HLAUDNCPVIQLIS-SDMRNOOHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 15784 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1007.08
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIKey: IICXTPOQWARWOV-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 460.54, ALogP 3.01, HBA 6, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: AKLFYJQLYZYBEY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 455.47, ALogP 5.36, HBA 7, HBD 2, PSA 83.79, QED 0.35
Compound (SMILES): C#CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
InChIKey: SEAKQGYJVIVQFU-MPGAHLTBSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 480.57, ALogP 4.37, HBA 3, HBD 4, PSA 103.09, QED 0.23
Compound (SMILES): Cc1c(Cc2ccc(Cl)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: DOEMAFYCXVHKMC-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.98, ALogP 3.28, HBA 6, HBD 2, PSA 106, QED 0.48
Compound (SMILES): C[C@@H]1CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: ALPNZWTZGINNPH-RYUDHWBXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CCCCCCCCCCCCNC(=O)CCC
InChIKey: UGKPYYLENXGYNW-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.45, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4C[C@H](N(C)C)CC4=O)c(C=O)nc32)ncc1C#N
InChIKey: LWBSWJUHXCHFLP-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.58, ALogP 1.83, HBA 9, HBD 1, PSA 140.99, QED 0.39
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC(C)(C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LIHNVBFOGLATFW-VEIVPZTASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Displacement of [3H]-neurotensin from NTS1 in mouse brain membrane incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 817.05, ALogP 0.8, HBA 10, HBD 10, PSA 263.73, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(=O)N3CCCC3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: QOGAIBDVXSUQRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 430.92, ALogP 3.08, HBA 5, HBD 1, PSA 98.29, QED 0.69
Compound (SMILES): COc1cc(/C=c2\sc3nc4ccc(NC(C)=O)cc4n3c2=O)ccc1O
InChIKey: UMXZNPKOBFVKOT-IUXPMGMMSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase-1 beta incubated for 2 hrs by ELISA
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 381.41, ALogP 2.13, HBA 7, HBD 2, PSA 92.93, QED 0.57
Compound (SMILES): Cc1cnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)n1
InChIKey: JEEYVSHDTRPKQR-ZAOIQFLMSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.98, ALogP 4.17, HBA 5, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): COCCn1cc(C(=O)Nc2nc3c(OC)ncc(N4CCOCC4)c3s2)cn1
InChIKey: FYWAHNQAQWOTDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells assessed as reduction in NECA-induced cAMP level incubated for 15 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.48, ALogP 1.63, HBA 10, HBD 1, PSA 103.63, QED 0.62
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(C)C1=O
InChIKey: QEHPEXFTPOUOLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 1.94, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(N)=O
InChIKey: IHSIDPJROSRIEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 556.56, ALogP -0.07, HBA 9, HBD 5, PSA 231.64, QED 0.18
Compound (SMILES): CCCCCn1nc(C(=O)N[C@@H](C(=O)OC)C(C)(C)C)cc1C(C)(C)C
InChIKey: YFEMRXYRYCUZJF-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 365.52, ALogP 3.69, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCNCC4)cc3C(F)(F)F)nc12
InChIKey: IGPMZLFRZABUAK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 527.57, ALogP 5.61, HBA 7, HBD 3, PSA 88.17, QED 0.3
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2Cc1cccc(OCC(F)F)n1
InChIKey: JIMSQILLWCPUDF-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.72, ALogP 2.15, HBA 7, HBD 1, PSA 91.74, QED 0.72
Compound (SMILES): O=C(CNc1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FOHJALUDXUYGRI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 359.45, ALogP 5.01, HBA 4, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: HKQRKEYAWXZEOA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 608.69, ALogP 5.31, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)c2)cc1
InChIKey: KAPDFZAZMGIWJL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using methylcoumarin-labeled peptide as substrate in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 4.1, HBA 5, HBD 4, PSA 128.87, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(c1ccccc1)S(=O)(=O)O
InChIKey: RMJPWMUVULWQOI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 431.9, ALogP 4.49, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(-c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WYEVKHLMQBAGRD-UVLLPENVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 505.47, ALogP 1.62, HBA 10, HBD 5, PSA 172.08, QED 0.28
Compound (SMILES): COc1ccccc1/C=C/C=C/C(=O)c1ccc(O)cc1
InChIKey: BMCVFSDYJURTAK-JHMJBTLWSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 280.32, ALogP 3.85, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C(C)C
InChIKey: CGBLOHAPMBCAMC-SDSZKIDWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1178.4
Compound (SMILES): CC1CCN(CCCCCOc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)CC1
InChIKey: OQBDNCOEWGLQTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.95, ALogP 5.88, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccc(N4CCN(C)CC4)cc3)c(C(=O)OC(C)(C)C)c21
InChIKey: GMOKSFVJZZUMGI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.73, ALogP 5.7, HBA 6, HBD 2, PSA 56.84, QED 0.41
Compound (SMILES): Cc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIKey: JOIIFBPFECVQDT-VIFPVBQESA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.33, ALogP 2.68, HBA 7, HBD 1, PSA 98.73, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)ccc1OCCO
InChIKey: RCOWTORYMLCNEG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 557.01, ALogP 5.49, HBA 8, HBD 4, PSA 134.28, QED 0.16
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(Cl)cc1
InChIKey: ALXBEXAMSVWNKU-UVTDQMKNSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 18810 nM (pChEMBL 4.730000019073486)
Descriptors: MW 314.72, ALogP 3.52, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): CCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc(OCC)c2cc[nH]c2n1
InChIKey: XCQZSMPJFKRMEC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.46, ALogP 2.97, HBA 7, HBD 2, PSA 101.6, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: YPKRVRIUJKRNPT-RCCMQYOBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1326.58
Compound (SMILES): O=C(NC1CCN(c2ncnc3[nH]ncc23)CC1)c1ccc(Br)cc1
InChIKey: ZZNDEDONZAXBGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 401.27, ALogP 2.51, HBA 5, HBD 2, PSA 86.8, QED 0.7
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)Cc1ccccc1I
InChIKey: YVFPJFVEQPRRJJ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIA using Mes-dArg-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.2, ALogP 2.41, HBA 6, HBD 1, PSA 86.69, QED 0.68
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CCCCC2C(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIKey: YUKIHHRUZDAIFS-WJDWOHSUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 689.85, ALogP 6.47, HBA 9, HBD 2, PSA 116.82, QED 0.14
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(Cl)cc4C)cc23)c1F
InChIKey: YGHCRHPBSJSFCU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.95, ALogP 5.25, HBA 5, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: AWRDSSURMAQTIO-GAKNAZBISA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 2111.34
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CCC5(CCC5)NC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XODVORNLEGKQIG-CQSZACIVSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 426.45, ALogP 4.6, HBA 5, HBD 3, PSA 89.42, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc(OCCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: MNEFMHDHCVMLFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 420.4 nM (pChEMBL 6.380000114440918)
Descriptors: MW 545.58, ALogP 1.59, HBA 10, HBD 3, PSA 176.7, QED 0.25
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2cccc3c2CCC3)c1
InChIKey: HORCRWKZWUCATI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.42, ALogP 2.51, HBA 5, HBD 3, PSA 108.64, QED 0.77
Compound (SMILES): O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccoc6)ccnc5[nH]4)c3n2)c1
InChIKey: XLOPBYVWEXEJKQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 518.58, ALogP 5.15, HBA 7, HBD 4, PSA 137.41, QED 0.24
Compound (SMILES): CC1(CC#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)CC1
InChIKey: JZGSHWWLWZLYBX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 618.76, ALogP 5.96, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): CCCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1ccc(Cn2c(=O)c(F)cn(C3CCCO3)c2=O)cc1
InChIKey: PQRLBZRJTWWYHA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human full-length C-terminal Hsi-tagged HSP90alpha (1 to 732 residues) expressed in Escherichia coli measured after 2 to 3 hrs by FITC-labeled geldanamycin probe based fluorescence polarization assay
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 525.58, ALogP 4.1, HBA 8, HBD 2, PSA 114, QED 0.46
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1O
InChIKey: RVYNOQUUDOREOT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 467.6, ALogP 3.26, HBA 7, HBD 4, PSA 120.58, QED 0.39
Compound (SMILES): CCOCCC[C@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: VHKORLDZIRFKDI-ORYQWCPZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-SIP from human recombinant S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount scintillation counting method
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 411.48, ALogP 3.68, HBA 4, HBD 3, PSA 102.01, QED 0.42
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
InChIKey: NEGIWTYBODMDQN-HHHXNRCGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 509.62, ALogP 6.55, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): O=C(CN1CCN(C(=O)c2cccc(Br)c2)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: ILDAQYRXZSGPBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 570.51, ALogP 3.6, HBA 4, HBD 1, PSA 62.89, QED 0.47
Compound (SMILES): S=C(Nc1cccc2ccccc12)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: FBJIICAJQAATDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.51, ALogP 3.78, HBA 5, HBD 3, PSA 81.76, QED 0.45
Compound (SMILES): O=C(NCCCCCCCCCCNC(=O)NC1CC2C=CC1C2)NC1CC2C=CC1C2
InChIKey: ZNYMOSCHXRLSFE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 442.65, ALogP 4.63, HBA 2, HBD 4, PSA 82.26, QED 0.25
Compound (SMILES): O=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: NWUAUSABGZEYEW-WQVCFCJDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OXIR
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.9, QED 0.6
Compound (SMILES): c1ccc(Cc2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: COHHQAGWNNWQNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 17.63 nM (pChEMBL 7.75)
Descriptors: MW 387.53, ALogP 4.26, HBA 4, HBD 0, PSA 28.6, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@@H](C)N2)c1O
InChIKey: MBRIZVKVPRBXJV-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.81, ALogP 1.51, HBA 6, HBD 3, PSA 107.86, QED 0.72
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: TYIMQQGZVALTGX-BAYCTPFLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 465.79, ALogP -0.55, HBA 11, HBD 5, PSA 181.31, QED 0.26
Compound (SMILES): O=C(NCc1ccc(C(O)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIKey: CEUQUQXGOYYSOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 278.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 529.3, ALogP 6, HBA 4, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)cn4)n3)cc12
InChIKey: LSASLBFVFUJZOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 405.47, ALogP 1.71, HBA 9, HBD 2, PSA 105.79, QED 0.5
Compound (SMILES): CCc1cccc2ccc(-c3ccc(C(/C=C4\OC(=O)NC4=O)(CC)CC)c(=O)[nH]3)cc12
InChIKey: RARDFVAVOTXECL-JCMHNJIXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.5, ALogP 4.97, HBA 4, HBD 2, PSA 88.26, QED 0.54
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: QVBVFLKFEISMLZ-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.37, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2
InChIKey: RYSGMSZOVDOHJH-XMTLNCGUSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of recombinant human SK3 expressed in HEK293T cells assessed as reduction in channel current with holding potential 0 mV and ramp voltage from -100 to 100 mV by whole cell patch clamp method
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 3459.16
Compound (SMILES): Cn1ccc(-c2ncc(C(=O)NC(C)(C)c3ccccc3)c(O)n2)n1
InChIKey: DBQJDDSEWPDCHA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.38, ALogP 2.25, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): O=C(NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12)C1CCCCN1
InChIKey: DUAGCOSGEBJCDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 27660 nM (pChEMBL 4.559999942779541)
Descriptors: MW 404.47, ALogP 1.49, HBA 7, HBD 3, PSA 96.22, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc([S+]([O-])N2CCCC(Nc3ncc(SCc4cccnc4)s3)C2)cc1
InChIKey: WMPKFJAZEBFMOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.69, ALogP 4.55, HBA 8, HBD 2, PSA 93.21, QED 0.25
Compound (SMILES): COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(F)c1
InChIKey: HOBONEGVFQCZTM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.51, ALogP 2.67, HBA 9, HBD 1, PSA 102.48, QED 0.4
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LQPGVGSKBNXQDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of KDM2B (1 to 650 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIKey: YVFQPQIREVPXFB-FCNDXCBGSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1328.5
Compound (SMILES): Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC[C@@H]([C@H](C)N)C4)c(F)cc3c2o1
InChIKey: LOCSNCVSEDLFDP-GXSJLCMTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.87, ALogP 3.75, HBA 6, HBD 1, PSA 77.29, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2)cc1
InChIKey: PLECCKPJQAXIMA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 442.48, ALogP 2.68, HBA 7, HBD 2, PSA 113.24, QED 0.32
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4cccc(F)c4)cc23)c1
InChIKey: JRZCHTBWVPXHAY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.47, ALogP 4.09, HBA 7, HBD 3, PSA 143.43, QED 0.26
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(C)cc34)cc2)cc1
InChIKey: LCBHFUFPPJJGPP-LJAQVGFWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.69, ALogP 6.14, HBA 4, HBD 1, PSA 53.01, QED 0.36
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIKey: WPTZHFDBFKEDCJ-ACIRYHQQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: 15 μL of compound in 20% DMSO (serial pre-dilutions of compound are done in 100% DMSO) is pipetted to the wells of a white OptiPlate-96 (Perkin Elmer). A mix consisting of 20 nM GST-MDM2 protein (aa 23-117) and 20 nM biotinylated p53 wt peptide (encompassing aa 16-27 of wt human p53, amino acid sequence QETFSDLWKLLP-Ttds-Lys-Biotin, molecular weight 2132.56 g/mol) is prepared in assay buffer (50 mM Tris/HCl pH 7.2; 120 mM NaCl; 0.1% bovine serum albumin (BSA); 5 mM dithiothreitol (DTT); 1 mM ethylenediaminetetraacetic acid (EDTA); 0.01% Tween 20). 30 μL of the mix is added to the compound dilutions and incubated for 15 min at rt while gently shaking the plate at 300 rounds per minute (rpm). Subsequently, 15 μL of premixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads from PerkinElmer (in assay buffer at a concentration of 10 μg/mL each) are added and the samples are incubated for 30 min at rt in the dark (shaking 300 rpm). Afterwards, the signal is measured in a PerkinElmer Envision HIS Multilabel Reader using the AlphaScreen protocol from Perkin Elmer.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 604.51, ALogP 6.05, HBA 5, HBD 2, PSA 79.26, QED 0.3
Compound (SMILES): OCc1cncc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: OWSWNWFBDKDKGQ-KRWDZBQOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.48, ALogP 4.36, HBA 6, HBD 4, PSA 98.75, QED 0.35
Compound (SMILES): C=CC(=O)N(C)c1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: JLZQRZCGFZRBJQ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.49, ALogP 3.35, HBA 6, HBD 2, PSA 108.28, QED 0.39
Compound (SMILES): CC(C)OC(=O)CNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: JBKFPHCJSNRZFS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 316.4, ALogP 2.74, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): C=C(c1cccc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)c1)C(F)(F)F
InChIKey: FRJSJPOSLMFTNP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 606.62, ALogP 5.6, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(O)(O)C2=O
InChIKey: YZNPQMQPXQZXCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 238.19, ALogP -0.24, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccc(Cl)cc3)ccc12)NO
InChIKey: FFSKTCXMDQFURH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 414.89, ALogP 4.67, HBA 4, HBD 4, PSA 107.11, QED 0.23
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(F)c(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIKey: MSFHLPSHVIUHTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 624.59, ALogP 4.59, HBA 6, HBD 4, PSA 128.45, QED 0.15
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(Cl)cc2)n1
InChIKey: RKIVWBWZMAJYSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.86, ALogP 3.32, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](O)C[C@H]3C(=O)NO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: WNDFTRXTGTVQBC-IZEXYCQBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 656.14, ALogP 5.56, HBA 9, HBD 3, PSA 133.51, QED 0.15
Compound (SMILES): c1ccc([C@H]2CCO2)cc1
InChIKey: CCHJOAVOTFFIMP-SECBINFHSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 134.18, ALogP 2.15, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): NC(=O)c1[nH]c2cccc(Cl)c2c1-c1ccccc1
InChIKey: ZAZATVIISFDVAN-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.72, ALogP 3.59, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): COc1cccc2cc[n+](-c3ccccc3Cl)cc12.[Br-]
InChIKey: RXMWQDGZUHBHHB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 270.74, ALogP 3.78, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(Cl)cc1
InChIKey: BCUIEJLBBIIJID-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 331.76, ALogP 1.42, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: LEKGTHUFCFCMSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 409.38, ALogP 4.67, HBA 6, HBD 2, PSA 84.31, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(-c2ccccc2)nc1
InChIKey: YPCIIIGVOPRGRW-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 289.34, ALogP 3.07, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: SOPDPVJBRHSSHX-DPHITLOKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 to 20 mins by PNP coupled enzyme assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 547.91, ALogP 0.82, HBA 11, HBD 5, PSA 196.99, QED 0.2
Compound (SMILES): C/C1=C\[C@H](OC(=O)Nc2cc(Cl)cc(Cl)c2)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIKey: PRSSNTPAOWQING-LDZVPHBSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase domain (unknown origin) using Tyr6 peptide as substrate measured after 1 hr in presence of ATP by Z'-lyte kinase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.5, ALogP 8.35, HBA 3, HBD 2, PSA 58.56, QED 0.42
Compound (SMILES): Cc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(Cl)c1C#N
InChIKey: ATNQGPSTVULMGA-MEMLXQNLSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.04, ALogP 4.89, HBA 7, HBD 1, PSA 109.78, QED 0.37
Compound (SMILES): CC[C@@H](Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O)c1ccccc1OCCN1CCCC1
InChIKey: DKTULZVBWSISKJ-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 515.66, ALogP 4.47, HBA 7, HBD 2, PSA 88.49, QED 0.39
Compound (SMILES): COc1ncc(-n2c(C(=O)N3CC(F)C3)cc3cccnc32)cc1Cl
InChIKey: PLMXLCVILHGCKF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.78, ALogP 2.88, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=C(CN1CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCN(CCCc2c[nH]c3ccccc23)CC1
InChIKey: KSYWHXUSXJBRNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 508.07, ALogP 3.36, HBA 4, HBD 1, PSA 62.89, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C(=O)CC3)n2nc(C3CC3)nc12
InChIKey: PHUHRFYPOWOVFT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.36, ALogP 3.41, HBA 5, HBD 0, PSA 56.49, QED 0.74