lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: HGAFJBXQTDAANX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 493.54, ALogP 3.68, HBA 7, HBD 2, PSA 117.95, QED 0.38
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3OC)cc2)cc1CC(=O)O
InChIKey: WNZRKSQCSOZRSN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 631.65, ALogP 6.92, HBA 7, HBD 1, PSA 95.58, QED 0.16
Compound (SMILES): Cc1cc(OC2COC2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: WFYOFMVEOPZULS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 303.29, ALogP 1.95, HBA 5, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CCOC(=O)CCNc1ccc([C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: MGNBQDNMQGAURK-ZUFGVENISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 572.75, ALogP 5.45, HBA 7, HBD 1, PSA 69.26, QED 0.38
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UHENNKGVNLCNHJ-GLRKHBMESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 2912.52
Compound (SMILES): CCCCNC(=O)Nc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: LXFYAANLQKZEQU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.62, ALogP 5.85, HBA 4, HBD 2, PSA 62.83, QED 0.38
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(N/N=C/c3ccc(N(C)C)cc3)c2c1
InChIKey: JPPUEKXVIAFKFT-YZSQISJMSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 5.42, HBA 5, HBD 1, PSA 49.75, QED 0.35
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3c(c(=O)oc4ccccc34)C2)cc1
InChIKey: OXUKTNZACAKVRG-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.34, ALogP 2.69, HBA 4, HBD 1, PSA 87.82, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DYOXLDYEYWIIIM-WUZPERASSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1075.26
Compound (SMILES): COc1cc(OCc2cccc(Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GFNNKNVPWRADJB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 441.9, ALogP 5.45, HBA 8, HBD 0, PSA 71.02, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(C4CC4)cc32)cc1
InChIKey: GLZCWMXIUBFQEM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 455.51, ALogP 3.45, HBA 6, HBD 2, PSA 93.33, QED 0.33
Compound (SMILES): CC(C)(C)c1csc(Nc2ccc(C(=O)O)cc2)n1
InChIKey: VSPOOAGTITWKED-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.36, ALogP 3.88, HBA 4, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): C=CCCN1C(=O)[C@@H](C)N(C2CCOCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ccc21
InChIKey: YEZKKIMJJAQTOO-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.72, ALogP 3.95, HBA 8, HBD 2, PSA 99.27, QED 0.44
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=C4\SC(=S)NC4=O)cc3)nn2)cc1
InChIKey: BXOFFZDMKRHPKI-ZDLGFXPLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.51, ALogP 3.34, HBA 8, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccccc2)c1F
InChIKey: DUTMMJVUYVOSEW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.41, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ODGBMYYXCPNOIF-IHRCNICZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2598.98
Compound (SMILES): COC1CCN(Cc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIKey: QSFJRGIUYKLJPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 433.45, ALogP 5.31, HBA 4, HBD 0, PSA 30.29, QED 0.51
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)ncc4C)C3)C2)s1
InChIKey: GESPHCYALBESRP-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human full length OGA using FM-GlcNAc as substrate preincubated for 60 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 385.54, ALogP 3.22, HBA 6, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@@H]1CCc2ccccc21
InChIKey: YXKZLVVRGCYFQA-SECBINFHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.27, ALogP 1.06, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): O=C(C1CCOCC1)N1N=CCC1c1ccccc1
InChIKey: VCBLHMUYNPNWHV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 258.32, ALogP 2.37, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): NCCNc1cc2c(cc1F)c(=O)c(C(=O)O)cn2Cc1ccc(-c2ccccc2)cc1
InChIKey: IEWWOOFEECNLNI-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 431.47, ALogP 3.92, HBA 5, HBD 3, PSA 97.35, QED 0.41
Compound (SMILES): Clc1cnccc1-c1nc(NC2CCCC2)c2ccncc2n1
InChIKey: SJESHGZXDZZGON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 325.8, ALogP 4.09, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: ATAZYYILBPPDPV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 343.73, ALogP 4.3, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: YSTKCOBWCPYCLN-TUKHAALXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 739.1, ALogP 9.4, HBA 5, HBD 3, PSA 121.8, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: HJZAXUZRCQCUIN-IWFBPKFRSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 536.61, ALogP 0.19, HBA 7, HBD 6, PSA 186.94, QED 0.12
Compound (SMILES): CC(=O)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2)CC1
InChIKey: RAZBNWZNUFECAN-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 299.37, ALogP 2.2, HBA 3, HBD 0, PSA 52.98, QED 0.84
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: RFDHWTXDKIGDJD-BEAYCLROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N
InChIKey: ZDBBOXFYCRHCTR-DCAQKATOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 385.42, ALogP -2.77, HBA 7, HBD 4, PSA 159.93, QED 0.33
Compound (SMILES): COc1ccc(CNc2nn(C)c3c2sc2nnc(C)c(C)c23)cc1
InChIKey: RWAYGWYLIWQWLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.45, ALogP 3.82, HBA 7, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): CCCN(C(=O)CCCCCCC(=O)N(CCC)[C@H]1CC2=CC(=O)O[C@]23C[C@H]1N1CCCC[C@H]13)[C@H]1CC2=CC(=O)O[C@]23C[C@H]1N1CCCC[C@H]13
InChIKey: BEWQNSXDQMQWLG-PVNFQGFPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human HepG2/DOX cells assessed as doxorubicin IC50 at 5 uM measured within 48 hrs by MTT assay (Rvb = 69.3 +/- 3.9 uM)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 690.93, ALogP 5.05, HBA 8, HBD 0, PSA 99.7, QED 0.2
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nsnc3c2)n1
InChIKey: UUNISKASUMHIFH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 451.52, ALogP 4.44, HBA 8, HBD 1, PSA 109.38, QED 0.42
Compound (SMILES): Nc1ccc(C/N=C2/C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: KGMCVOGBZQPRMQ-QOCHGBHMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 2.34, HBA 4, HBD 1, PSA 56.84, QED 0.85
Compound (SMILES): Oc1ccc(-c2c(-c3ccc(Cl)cc3)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: CZSKDVLQDHVZEP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel gamma-8 subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VHW5
Assay: Negative allosteric modulation of TARPgamma8 in rat hippocampal neurons assessed as inhibition of glutamate-induced current at 10 uM at -60 mV holding potential by patch-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 4.26, HBA 6, HBD 1, PSA 62.89, QED 0.55
Compound (SMILES): CO[C@@H]1CCC[C@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: XWVPFMAEIFLCFQ-IDZRBWSNSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 468.65, ALogP 4.98, HBA 5, HBD 0, PSA 63.29, QED 0.57
Compound (SMILES): N=C(N)NCC(N)(CCCCB(O)O)C(=O)O
InChIKey: ICORRWRAEWOINO-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human arginase 1 using L-arginine as substrate measured after 60 mins in presence of manganese chloride by o-phthaldialdehyde/primaquine diphosphate reagent based colorimetric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 246.08
Compound (SMILES): NC[C@H](CCCCNC(=O)c1ccccc1O)NC(=O)c1ccccc1O
InChIKey: SOFCRXWKHRVUSZ-AWEZNQCLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins followed by susbtrate addition and measured after 10 mins by reverse phase HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 1.76, HBA 5, HBD 5, PSA 124.68, QED 0.43
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)C(N2CC4CCC(C2)N4C(=O)C2CCCC2)CC3)c1
InChIKey: KYGDDUXGUSBEGS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 207.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.6, ALogP 4.66, HBA 4, HBD 1, PSA 76.44, QED 0.71
Compound (SMILES): Nc1ncnc2c1c(-c1ccn[nH]1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: GUQZYTMTEXUJIM-ZRFIDHNTSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 412.39, ALogP -2.36, HBA 12, HBD 5, PSA 217.38, QED 0.3
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: NDYZIXIMAPJNMH-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.54, ALogP 4.14, HBA 7, HBD 2, PSA 104.53, QED 0.52
Compound (SMILES): CNCCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1
InChIKey: OCFTWEQEAQHUFX-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.85, ALogP 3.21, HBA 7, HBD 3, PSA 115.3, QED 0.5
Compound (SMILES): COc1ccc2c(=O)n(C)c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc2c1
InChIKey: XENPZBJDQVYEKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His-tagged HDAC1 (482 residues) expressed in baculovirus infected insect cells using FLUOR DE LYS SIRT1 as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.53, ALogP 4.07, HBA 7, HBD 2, PSA 99.24, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: KEZPSMLWHXAJHN-NDZZTSIMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated N-terminal His6-tagged recombinant KRAS G12C mutant (unknown origin) by BLI method
Measurement: Kd = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 2302.62
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
InChIKey: KZHCODPYMRDEJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Inhibition of FES (unknown origin)
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 537.65, ALogP 3.99, HBA 10, HBD 4, PSA 145.36, QED 0.26
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1CC(=O)Nc1ccccc1
InChIKey: GFHMJMAAURBLTF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 415.45, ALogP 3.22, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): CN(CCC(=O)Nc1ccc(O)c2ncccc12)c1ccccc1
InChIKey: STCVZOOEXOQGHB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.41, HBA 4, HBD 2, PSA 65.46, QED 0.71
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: AAENFZKMGPEDRU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.44, ALogP 3.44, HBA 6, HBD 2, PSA 105.56, QED 0.49
Compound (SMILES): CN1C(=O)c2cc(-c3cnn(C4CC4)c3)cc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIKey: KRSQXGKXNOKHJV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 665.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 478.96, ALogP 5.08, HBA 5, HBD 1, PSA 84.3, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SGIDMYDYTBFBSN-TYRZRTKUSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 4071.7
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2c1SCC2
InChIKey: LSQBARLEVVWISB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 550.71, ALogP 4.13, HBA 9, HBD 2, PSA 134.23, QED 0.45
Compound (SMILES): Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: AMOTYPIBGOJIMI-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP -0.87, HBA 8, HBD 1, PSA 89.63, QED 0.74
Compound (SMILES): COCCN1C[C@@H](Cc2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIKey: LWDWGBYGZZWHRU-CYBMUJFWSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 372.38, ALogP 1.14, HBA 6, HBD 2, PSA 109.07, QED 0.79
Compound (SMILES): CC(C)CCc1c(-c2ccccc2C(C)C)cnc2c1c(=O)n(CCCO)c(=O)n2C
InChIKey: DLCPODWJCYQZPQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 423.56, ALogP 3.86, HBA 6, HBD 1, PSA 77.12, QED 0.6
Compound (SMILES): CC(=O)c1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIKey: ABQAARMKWWSMGM-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 637.68, ALogP 4.75, HBA 8, HBD 1, PSA 93.57, QED 0.21
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)Cc1cccnc1
InChIKey: YNNPMYLHWVPUDB-SSDVNMTOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.82, ALogP 3.09, HBA 5, HBD 2, PSA 96.44, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@H](c2ccc(C)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(=O)CN1S(C)(=O)=O
InChIKey: RUACOAMJVHCUGA-RBUKOAKNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 513.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 481.55, ALogP 0.53, HBA 7, HBD 1, PSA 144.15, QED 0.61
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCc4ccccc4C3)cc2oc1=O
InChIKey: FIZCTLFFIOOEEU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.48, ALogP 4.63, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O)c1nnc(C)n1-2
InChIKey: WVDIPPMCQKBWHV-NLMANCKPSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 745.21, ALogP 2.19, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Cl)cc12
InChIKey: HMZRQPIDURBHOJ-YRNVUSSQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 430.93, ALogP 5.88, HBA 4, HBD 1, PSA 41.05, QED 0.43
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)CN3C)c2)c1
InChIKey: ASCMQTSVWSFRKT-AZUAARDMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 359.46, ALogP 3.87, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): Cl.Cn1cc2c(nc(NCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: LYNLNGFEBUUGKF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.31, ALogP 0.64, HBA 9, HBD 2, PSA 112.09, QED 0.57
Compound (SMILES): CCCCCCC(O)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: JZTXDXUREYZCFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.97, ALogP 7.33, HBA 3, HBD 1, PSA 37.53, QED 0.3
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCC4)cc3)cc(=O)c2c1
InChIKey: NDDYCWJCTGXGIS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor stably expressed in HEK293 cell membrane after 90 mins
Measurement: Ki = 228.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.57, ALogP 6.19, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): COC(OC)C(C)(C)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: HKNPLLGGSODIDZ-JWZPTIOASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12070 nM (pChEMBL 4.920000076293945)
Descriptors: MW 518.78, ALogP 6.31, HBA 5, HBD 2, PSA 75.99, QED 0.31
Compound (SMILES): O=c1nc(SCc2ccc(C(F)(F)F)cc2)nc(SCc2ccc(Cl)cc2)[nH]1
InChIKey: GZWMLZNQQXSGNL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 443.9, ALogP 5.42, HBA 5, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2s1)C(=O)O
InChIKey: BJOXHGZHSVWGQV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 499.08, ALogP 6.27, HBA 6, HBD 2, PSA 96.36, QED 0.24
Compound (SMILES): O=C(NCCc1ccccc1F)c1ccc(-c2ccsc2)cn1
InChIKey: JESIHYGSRBYUFX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.4, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(NCCN1CCCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: MLNGLWWCXHUBMT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant N-terminal His-tagged STAT3 (unknown origin) expressed in baculovirus infected Sf9 insect cells by SPR analysis
Measurement: Kd = 110.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.39, ALogP 2.27, HBA 5, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): COCCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIKey: FSZBWUFOVGIKHN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 411.88, ALogP 4.5, HBA 4, HBD 2, PSA 63.25, QED 0.66
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: OJHWSNCMRXXDGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 534.93, ALogP 7.23, HBA 5, HBD 2, PSA 80.04, QED 0.25
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5cc(OC)ccc5nc4s3)cc2)c1
InChIKey: AHCRVXPNTLOVJQ-AWNIVKPZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.57, ALogP 6.62, HBA 6, HBD 1, PSA 77.52, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
InChIKey: PUEWTSRRADWACB-AQTBWJFISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 363.42, ALogP 2.15, HBA 5, HBD 1, PSA 75.87, QED 0.85
Compound (SMILES): CN(c1ccc(-c2ccccc2)cn1)C1CCN(C#N)C1
InChIKey: JBKBOQDILPUBTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 540 nm; Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 278.36, ALogP 2.74, HBA 4, HBD 0, PSA 43.16, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)N2CCSc3ncccc32)ccc1Br
InChIKey: GKRROGJIUIHUSX-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.27, ALogP 4.3, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): O=C1C(=C2C=Nc3ccccc32)Nc2ccc(Br)cc21
InChIKey: HZERURQYNLLHGV-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 325.17, ALogP 4.18, HBA 3, HBD 1, PSA 41.46, QED 0.74
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccnn1
InChIKey: AFFIXUGBNXJKEL-RUDMXATFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 284.23, ALogP 1.86, HBA 7, HBD 2, PSA 133.17, QED 0.38
Compound (SMILES): N#CN1CCC(N2CCCN(c3ccccc3)S2(=O)=O)C1
InChIKey: BTZIMHAIFNHYRF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 306.39, ALogP 1, HBA 4, HBD 0, PSA 67.65, QED 0.76
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: XYCCNFSNSXYSMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 468.6, ALogP 5.15, HBA 3, HBD 2, PSA 72.2, QED 0.29
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(OCC(C)C)c(Cl)c1
InChIKey: IAWNWMDZDAMTKU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.9, ALogP 3.13, HBA 6, HBD 1, PSA 94.59, QED 0.75
Compound (SMILES): CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(SC(F)(F)F)cc2)CC1
InChIKey: XHXWKIVHEZATAN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.45, ALogP 3.89, HBA 6, HBD 0, PSA 41.37, QED 0.46
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)N1CCOCC1
InChIKey: BXTKCAQATANWLJ-LYZKPYIFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-AMC as substrate after 5 mins by fluorimetric method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 829.5, ALogP 4.66, HBA 6, HBD 3, PSA 125.04, QED 0.24
Compound (SMILES): Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(C)C
InChIKey: TXNKCKSCKJDZTK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 230.27, ALogP 1.4, HBA 4, HBD 1, PSA 73.95, QED 0.85
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)C(c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)c1OC(F)(F)F
InChIKey: LFTVZMVEPZJEEN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.97, ALogP 7.23, HBA 4, HBD 2, PSA 88.52, QED 0.3
Compound (SMILES): COc1cc(CNC(C)=O)ccc1F
InChIKey: JKYGSENSNPJFBY-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 197.21, ALogP 1.47, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): O=c1[nH]ncc(N2CCN(CC3CCCCC3)CC2)c1Br
InChIKey: KWAXXVGLFADKRW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.28, ALogP 2.23, HBA 4, HBD 1, PSA 52.23, QED 0.9
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccc(F)cc2)cccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1
InChIKey: DFEGXLJVPDWUGH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.51, ALogP 6.02, HBA 5, HBD 2, PSA 83.47, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncn(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: HTFSQZHIWGSTMP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURORA A (unknown origin) expressed in baculovirus infected Sf9 cells using MBP as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.35, ALogP 1.64, HBA 7, HBD 2, PSA 119.97, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC1CCSCc2cccc(c2)CSCCC(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC
InChIKey: QZQAJXCSMQILLA-VZAMYNNQSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 hrs by luciferase assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 2759.21
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: AXVLQOCBWGDELE-GOEBONIOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 350.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.84, ALogP 2.17, HBA 4, HBD 2, PSA 117.77, QED 0.82