lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCC3)c12
InChIKey: AIBBQHCKTYBAIQ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 366.42, ALogP 3.47, HBA 5, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCS)cc1
InChIKey: FLTWPGFIIPWCOH-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 223.3, ALogP 2.15, HBA 3, HBD 2, PSA 46.17, QED 0.61
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CCCC2)C1
InChIKey: JGCNNAMRMGVQGL-VWRCBCJMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 509.67, ALogP 5.18, HBA 5, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)nn2)c1COC(=O)N(C)C1CCCC1
InChIKey: BFGBNKKSGPOOBU-RDJZCZTQSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.52, ALogP 3.97, HBA 8, HBD 1, PSA 127.88, QED 0.66
Compound (SMILES): O=C(NO)c1cccc(/C=C/c2ccnc(-c3ccccc3O)c2)c1
InChIKey: DJOMXKUTPIXRRB-CMDGGOBGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F)C(=O)O
InChIKey: UDURFPMCOBALGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 386.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 489.37, ALogP 4.36, HBA 6, HBD 1, PSA 86.35, QED 0.52
Compound (SMILES): O=C(Cc1nc(NS(=O)(=O)C2CC2)ncc1F)Nc1ccc(-c2cccnc2)cc1
InChIKey: IDCWGJJUBQVAJO-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.46, ALogP 2.76, HBA 6, HBD 2, PSA 113.94, QED 0.6
Compound (SMILES): COCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccc1
InChIKey: WPFUJFQBOHAMPJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 393.53, ALogP 3.02, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): O=C(COc1cc2oc(=O)c3c(c2cc1Br)CCCC3)NO
InChIKey: JMTOQWXZNVZTBJ-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 368.18, ALogP 2.32, HBA 5, HBD 2, PSA 88.77, QED 0.49
Compound (SMILES): O=C1CC[C@H](NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: JRSZJTNWOMQVCE-ZQIUZPCESA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 426.44, ALogP 4.98, HBA 2, HBD 2, PSA 61.96, QED 0.62
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(S(=O)(=O)C(F)F)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: KOFDFAVYZZNRQF-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.58, ALogP 2.82, HBA 6, HBD 1, PSA 103.86, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)c2cnc(NCc3cccnc3)nc2)c1
InChIKey: QUFWCLLJSUHQDF-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 304.35, ALogP 3.02, HBA 5, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): COC(=O)c1cccc(CNC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1
InChIKey: AFPIYEUZHUUASN-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 529.98, ALogP 4.97, HBA 8, HBD 3, PSA 117.85, QED 0.3
Compound (SMILES): CC1NC(=O)[C@@H]2C[C@@]2(F)CCCC(F)(F)Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)[C@H]5C)cc(F)c4n3C3CC3)cc3ccc1nc32
InChIKey: BEBWDQKWFGMXJE-JJRALNOCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate incubated for 30 mins by spectrophotometric based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 665.74, ALogP 6.2, HBA 7, HBD 2, PSA 111.07, QED 0.25
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCCC1
InChIKey: VFWODWHGHVWSIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 377.44, ALogP 3.74, HBA 3, HBD 2, PSA 74.43, QED 0.71
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: KCYAMRUAMDALQG-YPEPVTSYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1657.84
Compound (SMILES): FC1CN(C2COC2)CCC1c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl
InChIKey: YYNLEHYVCWETRD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 513.35, ALogP 4.98, HBA 7, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): O=C(C(O)c1cccc2c1CCO2)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: FTAHUGLHLCZGMI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.52, ALogP 0.66, HBA 8, HBD 1, PSA 118.5, QED 0.63
Compound (SMILES): Nc1ncnc2c1c(-c1cc(F)cc(C(F)(F)F)c1)nn2CCCCCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIKey: FAJMNJHLDPNTLS-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 573.52, ALogP 4.67, HBA 7, HBD 1, PSA 93.17, QED 0.24
Compound (SMILES): CCc1cc(N)c2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: PVZLUCGJHLBIJG-PCEGQDSGSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 518.55, ALogP 2.78, HBA 11, HBD 3, PSA 152.15, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNc1nn2c(=O)c3ccccc3nc2c2ccccc12
InChIKey: VFERCLJCXMSMKJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.57, ALogP 4.98, HBA 7, HBD 3, PSA 114.41, QED 0.12
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCOC[C@@H]1c1ccccc1
InChIKey: LCXVRXUWGQXRMG-DLFZDVPBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.65, ALogP 4.1, HBA 6, HBD 1, PSA 87.9, QED 0.55
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)C2(C(F)(F)F)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: ITUNJHCHKQDDSR-KCHLEUMXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 772.78, ALogP 6, HBA 7, HBD 4, PSA 151.93, QED 0.17
Compound (SMILES): OC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: NKXUAADXAUNSRR-HTICZQJRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 410.91, ALogP 3.88, HBA 6, HBD 1, PSA 73.06, QED 0.71
Compound (SMILES): O=C1CCC(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: JRSZJTNWOMQVCE-KDMJMNFUSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.44, ALogP 4.98, HBA 2, HBD 2, PSA 61.96, QED 0.62
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](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)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HWCALPUXMJFFAV-PRJNJZJZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2325.64
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NCCC2=CCCCC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: AZSZUTMCQVWMCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 546.63, ALogP 7.23, HBA 9, HBD 2, PSA 125.11, QED 0.2
Compound (SMILES): Cn1c(NCCCCCCCNc2c3c(nc4cc(Br)ccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: YEIZLHNZAKCJCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 575.56, ALogP 6.51, HBA 7, HBD 2, PSA 84.73, QED 0.2
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2nccnc2s1
InChIKey: XIUKPVVODCPELK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.59, ALogP 3.97, HBA 7, HBD 1, PSA 74.25, QED 0.65
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccccc1F
InChIKey: ZRVRVLXRGSBCGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 366.4, ALogP 5.56, HBA 4, HBD 1, PSA 61.6, QED 0.51
Compound (SMILES): Cc1sc2ncnc(Oc3ccccc3)c2c1C
InChIKey: PPXVROZJDAUPPS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.33, ALogP 4.1, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): Cc1c(COc2ccc(CNCCO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: HRKIBUAWBISQIO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 392.46, ALogP 4.23, HBA 5, HBD 2, PSA 84.63, QED 0.32
Compound (SMILES): CN(C)CCn1c(=O)c2c(O)c(O)ccc2c2ccc3cc4c(cc3c21)OCO4
InChIKey: XUTUHTLBEJPJOI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-Cy5-GATCTAAAAGACTT-pY-3' as substrate measured after 15 mins by gel based fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 392.41, ALogP 3.01, HBA 7, HBD 2, PSA 84.16, QED 0.41
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCN(CCO)CC1
InChIKey: UNMQAFMBAMUIFD-QAQDUYKDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.5, ALogP 3.88, HBA 3, HBD 2, PSA 59.57, QED 0.61
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccc(F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: RLSBDFZEBZBCSD-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 425.41, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): Fc1ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c2c1F
InChIKey: AJFBBMKGWRICFR-BGYRXZFFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 560.62, ALogP 5.21, HBA 7, HBD 1, PSA 66.41, QED 0.36
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1F
InChIKey: OIPMVVIBKQVFHF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 337.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.44, ALogP 5.56, HBA 5, HBD 3, PSA 88.17, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCCO)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: YWARQJPFUPDNSF-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 558.71, ALogP 2.77, HBA 9, HBD 3, PSA 136.99, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)/C=C/c3ccc(C(=O)NO)cc3)c2c1
InChIKey: HIOZEWIRWUKCJY-RUDMXATFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 379.42, ALogP 2.67, HBA 4, HBD 4, PSA 103.45, QED 0.29
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cnn(C)c3)nc(-c3cncs3)c2)CC1
InChIKey: WKBLUKVFPQWFBO-IYARVYRRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of His-tagged human CD38 using etheno-NAD as substrate preincubated for 30 mins followed by substrate addition and further incubated for 10 mins by fluorometry analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 441.56, ALogP 3.31, HBA 8, HBD 1, PSA 91.16, QED 0.54
Compound (SMILES): C[C@@H](Sc1nncn1C)c1ccc(F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: RLSBDFZEBZBCSD-SNVBAGLBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.41, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)Cc3ccncc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: WIANBLHLJZGLLG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 663.8, ALogP 5.98, HBA 7, HBD 3, PSA 129.73, QED 0.13
Compound (SMILES): COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)/C=C/c2ccccc2)cc2c1OCO2
InChIKey: RVLALFABWNVGIS-HKRYAFHYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 512.61, ALogP 4.35, HBA 5, HBD 0, PSA 68.31, QED 0.44
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)cc(F)c1
InChIKey: VYPMHYDJGVUYNW-JTSJOTPCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 581.64, ALogP 4.09, HBA 6, HBD 2, PSA 90.7, QED 0.48
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.Cl
InChIKey: IJFVJTYKUDGWFW-BTQNPOSSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 400.4, ALogP 4.34, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): CS/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RNGASMXMRZMEMN-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 587.09, ALogP 4.7, HBA 4, HBD 1, PSA 103.72, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(NCCO)n1
InChIKey: JAAAJOAGRJJCFB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 459.57, ALogP 2.23, HBA 8, HBD 3, PSA 124.52, QED 0.58
Compound (SMILES): COC(=O)c1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIKey: GGEWGDSOPKRVBG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 566.69, ALogP 5.73, HBA 12, HBD 0, PSA 116.45, QED 0.1
Compound (SMILES): CN(C)C(=O)C(CCNCCc1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: MYMOYRKEPVSSAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.54, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(Br)cc12
InChIKey: NLFGYEWFXMYSDZ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 462.35, ALogP 4.6, HBA 6, HBD 2, PSA 75.6, QED 0.44
Compound (SMILES): OC1CCN(Cc2ccc3onc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1
InChIKey: YYOVKSJDZLWFCM-UHFFFAOYSA-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 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1280.8 nM (pChEMBL 5.889999866485596)
Descriptors: MW 477.95, ALogP 5.23, HBA 7, HBD 2, PSA 79.99, QED 0.41
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCC(NS(N)(=O)=O)CC3)cc2)nc2c1COC2
InChIKey: ULRLWKPTWVCAGP-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 561.67, ALogP 3.96, HBA 9, HBD 3, PSA 155.49, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccc(F)c2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: ZFVKFCCCOBGVHQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.42, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): Nc1nc(N2CCCCC2)c2nc(Cc3ccccc3)ccc2n1
InChIKey: ZYCSLKOEJNXKTH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.41, ALogP 3.19, HBA 5, HBD 1, PSA 67.93, QED 0.8
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cc(C6CC6)[nH]n5)CC4)ccc3C2=O)C(=O)N1
InChIKey: SMLLWPJNCZTVJW-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.54, ALogP 2.43, HBA 5, HBD 2, PSA 98.4, QED 0.69
Compound (SMILES): NC/C=C/CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: CRXFBKUIHWNRJC-JBMYQSJSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.51, ALogP 2.39, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): O=C(O)Cn1nc(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: VBGQQCRXEBOHKL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.87, ALogP 3.16, HBA 7, HBD 1, PSA 98.72, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: NHRAIJWEWMAHHK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 479.95, ALogP 4.67, HBA 9, HBD 3, PSA 117.33, QED 0.39
Compound (SMILES): O=C(N1CCC(O)(Cn2ccc(-c3ccccc3)c(F)c2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: VBRSCBZUUQMAFU-BSXJZHEVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.67, ALogP 4.42, HBA 5, HBD 2, PSA 77.81, QED 0.51
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4cc(C5CC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ZWTKGGYKSMRESV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 436.52, ALogP 5.05, HBA 7, HBD 2, PSA 90.88, QED 0.39
Compound (SMILES): COc1cc(-c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(Cl)c2)ccc1C(=O)O
InChIKey: QOKPJGWOJYKXGT-WVDZOPJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 539.02, ALogP 7.42, HBA 3, HBD 2, PSA 65.56, QED 0.27
Compound (SMILES): Cc1nc(N2CCCC2)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: SIYMHXUYRZSBLQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 292.39, ALogP 3.9, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(C2CCN(Cc3ccccc3)CC2)C1=O
InChIKey: OLZPOCYBXYWLNE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.4, ALogP 3.84, HBA 3, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): COc1cc(-c2cccc3c2CSC[C@H](C(=O)N(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)COC3=O)ccc1C(=O)O
InChIKey: LPYVFVOKPKLPHQ-SDHSZQHLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 640.72, ALogP 1.53, HBA 9, HBD 3, PSA 171.65, QED 0.39
Compound (SMILES): CC1(C)CCN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C1
InChIKey: RFQNTTNHZABRHH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 492.67, ALogP 4.53, HBA 7, HBD 3, PSA 93.62, QED 0.52
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1c[nH]c2ncccc12
InChIKey: IUNFVCUQVDDZRS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 390.43, ALogP 2.71, HBA 7, HBD 3, PSA 94.65, QED 0.49
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccc(Cl)c(Cl)c3)nn12
InChIKey: DYBIDXYUMDMCON-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.17, ALogP 2.88, HBA 5, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: AMTLIKTUPVVWCX-KRCBVYEFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 717.83, ALogP 0.08, HBA 10, HBD 5, PSA 219.74, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)cc1
InChIKey: MUTATTUIKWFIMI-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 3.72, HBA 4, HBD 2, PSA 88.41, QED 0.69
Compound (SMILES): CN1CCN(c2nc(C(=O)Nc3cccc(C4(Cc5nncn5C)COC4)c3)cc(C3CC3)n2)CC1
InChIKey: OVHBHUGNGHWFGZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.6, ALogP 2, HBA 9, HBD 1, PSA 101.3, QED 0.54
Compound (SMILES): O=C([C@@H](O)c1ccc2c(c1)NCCO2)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)nc2C1
InChIKey: GDYAFTMBEVHHMC-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.52, ALogP 1.27, HBA 10, HBD 2, PSA 132.22, QED 0.55
Compound (SMILES): FC1CN(C2CCOC2)CCC1c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl
InChIKey: CQNOXULVJITYSD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 527.38, ALogP 5.37, HBA 7, HBD 1, PSA 68.1, QED 0.48
Compound (SMILES): COc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc(C(F)(F)F)c1
InChIKey: OPBKZNMQEORIOT-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.45, ALogP 4.34, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): Cc1cccc2c1-n1c(nnc1C1CCN(c3ccccc3)CC1)C[C@H](O)C2
InChIKey: WKLUOFWDDQWQPZ-HXUWFJFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 999 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 3.42, HBA 5, HBD 1, PSA 54.18, QED 0.75
Compound (SMILES): CC[S@@](=N)(=O)c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: GWXXNOCVCAJYOK-DIPNUNPCSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 532.66, ALogP 5.08, HBA 7, HBD 2, PSA 102.28, QED 0.54
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2nc(C(F)(F)F)cs2)c1
InChIKey: QINWUZNHNAVOCS-VIFPVBQESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.45, ALogP 4.4, HBA 7, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): CCCCCCCCCc1ccc(C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIKey: OATFEKULCCLGSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.52, ALogP 6.24, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(C4CCN(S(=O)(=O)C5CC5)C4)cc3c2F)S(=O)(=O)N1
InChIKey: AYROLBLQVASEBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 469.52, ALogP 1.15, HBA 6, HBD 2, PSA 124.09, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1
InChIKey: HDUIGRFXWUQQGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 385.23, ALogP 2.37, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccc(C)s2)nc1
InChIKey: LHGRLUMLHIHNBB-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 511.61, ALogP 4.72, HBA 9, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2ccc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: KHFQPEUSVHBHRR-ABYGYWHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 490.65, ALogP 3.49, HBA 5, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): Nc1nc2c(ccn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JERWXQCLSXBDEU-BVRGIUQKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 648.55, ALogP 2.11, HBA 15, HBD 5, PSA 212.23, QED 0.2
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCCC1CCO
InChIKey: QLYDTDDXULNTDT-DBTMUERSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 5.12, HBA 2, HBD 2, PSA 56.33, QED 0.58
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c(C)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: AVJSDFBGUYPLOH-CYXNTTPDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 624.72, ALogP 1.83, HBA 8, HBD 3, PSA 162.42, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1
InChIKey: MINWBCGQSAZMGF-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.87, ALogP 4.21, HBA 3, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4Cl)c3n2)cn1)NO
InChIKey: XAKXCGFNHOIGDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 453.93, ALogP 4.14, HBA 8, HBD 3, PSA 109.89, QED 0.19
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)(F)F
InChIKey: QHTJZFWEQYRYQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 413.6 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.29, ALogP 2.53, HBA 6, HBD 2, PSA 95.64, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)[C@H](C)CO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: AHBKCTUGAXEDAY-WOJBJXKFSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 543.69, ALogP 3.06, HBA 8, HBD 3, PSA 124.1, QED 0.46
Compound (SMILES): CN1CC2CC(C1)N2c1cc(C(=O)Nc2cccc(C3(C(F)(F)c4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: AEXZBTICLDJYBU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 536.59, ALogP 2.69, HBA 9, HBD 1, PSA 101.3, QED 0.49
Compound (SMILES): CC(C)c1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: KZMKXOYMNUFFOB-QGZVFWFLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 14.74 nM (pChEMBL 7.829999923706055)
Descriptors: MW 537.59, ALogP 6.98, HBA 6, HBD 2, PSA 92.93, QED 0.25
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3ccc(Cl)cc3c2=O)C2(CCCC2)C1
InChIKey: PZAJHRJPACLWTO-JGHKVMFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.93, ALogP 4.16, HBA 5, HBD 1, PSA 75.43, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIKey: BGWQOYJXFXAQKJ-LRRCKAFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 2527.16
Compound (SMILES): CC(CC1CCCCC1)C(=O)N1CCC(O)(CN2C(=O)c3ccccc3C2=O)C(C)(C)C1
InChIKey: QYEFOVGPJPBWHX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.58, ALogP 3.88, HBA 4, HBD 1, PSA 77.92, QED 0.71