lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnnc1C[C@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)F
InChIKey: PPNUOLJCZIDXRV-QGZVFWFLSA-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 454.37, ALogP 4.88, HBA 4, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(F)(F)CC3)cc2F)N1CC(C)(C)F
InChIKey: OKXWJFWWRKAVIK-PUAOIOHZSA-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 = 110.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.55, ALogP 6.77, HBA 2, HBD 1, PSA 22.27, QED 0.41
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN(C)C(=O)C4)C3)[nH]c12
InChIKey: GBMLPFXWTFXSER-CABCVRRESA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 386.47, ALogP 2.43, HBA 3, HBD 2, PSA 68.44, QED 0.85
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(C(=O)O)c2)nc1C
InChIKey: PHDBFTZZCCYHLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(F)c3)nc12
InChIKey: UOMZNVKLJDMKNJ-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 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.39, ALogP 3.55, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): O=C1N[C@H](CO)C[C@@H]1NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: RQKVZUMFIRNCSN-DYIBVVGTSA-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 457.45, ALogP 3.11, HBA 3, HBD 4, PSA 94.22, QED 0.47
Compound (SMILES): CNC(=O)C(c1cccc(OC)c1)c1ncc2c(n1)CN(S(=O)(=O)c1ccc(-c3ncco3)cc1)C2
InChIKey: ODPPAZZSQPVYIZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 505.56, ALogP 2.72, HBA 8, HBD 1, PSA 127.52, QED 0.41
Compound (SMILES): O=C([C@@H](O)c1ccccc1)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)nc2C1
InChIKey: BHLSZJGDXQXETN-FQEVSTJZSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.47, ALogP 1.47, HBA 8, HBD 1, PSA 110.96, QED 0.65
Compound (SMILES): Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1
InChIKey: WWTGXYAJVXKEKL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human Gal4-fused TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP16 assessed as repressor activity of receptor by measuring decrease in reporter activity measured after 14 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.22, ALogP 2.78, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CNC(=O)CNc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIKey: KFQFCTJGGHXAIT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 382.81, ALogP 2.35, HBA 6, HBD 4, PSA 122.7, QED 0.5
Compound (SMILES): CC(O)C1CN(C(=O)c2ccnc(C(=O)Nc3cccc([C@H](C)Cc4nncn4C)c3)c2)C1
InChIKey: KLJQWRDKSDJZNN-AAFJCEBUSA-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 448.53, ALogP 2.26, HBA 7, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)cc(OC(C)C)c2)n1)OCC
InChIKey: MJSIJWAGQDTNDW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 560.55, ALogP 4.43, HBA 11, HBD 1, PSA 147, QED 0.3
Compound (SMILES): CCc1c(C(=O)Nc2cccc(CCC(=O)OC)c2)[nH]c(C)c1C(C)=O
InChIKey: JHRZKNHRGHPRLU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 domain 1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.42, ALogP 3.45, HBA 4, HBD 2, PSA 88.26, QED 0.59
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccnc(C(F)(F)F)c2)c(F)c1F)c1c(O)nn2ccccc12
InChIKey: KJFXLQVLIXWGTI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 470.3, ALogP 4.93, HBA 5, HBD 2, PSA 79.52, QED 0.33
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: MPZJJSVEYKLWMN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.56, ALogP 5.22, HBA 8, HBD 2, PSA 103.77, QED 0.35
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HMHDYGSHBWBINF-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 416.44, ALogP 4.63, HBA 2, HBD 3, PSA 65.12, QED 0.55
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1
InChIKey: LRSWBFBFWVRRKW-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 318.35, ALogP 2.19, HBA 4, HBD 2, PSA 72.46, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(-c4cccc(F)c4)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)cn2)CC1
InChIKey: PONZXJHPMSOTCH-QIMADWELSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.61, ALogP 3.26, HBA 8, HBD 3, PSA 112.3, QED 0.41
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: BEAMZXDHWORNKL-UHFFFAOYSA-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 = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 525.66, ALogP 4.16, HBA 8, HBD 1, PSA 102.4, QED 0.23
Compound (SMILES): Fc1cc(-c2ccc3c(n2)[nH]c2cccnc23)ccn1
InChIKey: LPPBTMLJURSUQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CC(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)C1
InChIKey: MCUMYAKTAXMBJK-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 453.34, ALogP 2.79, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VBGVAVOPKRZUPY-CFFNIIHUSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 129.12 nM (pChEMBL 6.889999866485596)
Descriptors: MW 941.19, ALogP -0.45, HBA 11, HBD 11, PSA 337.36, QED 0.03
Compound (SMILES): N#Cc1c(Nc2ccc3[nH]c(=O)cc(N4CCOCC4)c3c2)ccnc1Cl
InChIKey: HPISPCMULBBREF-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 381.82, ALogP 3.03, HBA 6, HBD 2, PSA 94.04, QED 0.68
Compound (SMILES): COc1ccc([C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)nn1
InChIKey: HEHOGXMZJOOBLE-HHHXNRCGSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 473.54, ALogP 5.18, HBA 8, HBD 1, PSA 90.64, QED 0.36
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCN=C=S)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=C=S)CC[C@H]21
InChIKey: HHCVJTKFQLOGEN-QLBJFCOMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 526.81, ALogP 8.42, HBA 6, HBD 1, PSA 54.18, QED 0.18
Compound (SMILES): COc1cc2c[n+]3c(cc2c(CO)c1OC)-c1c(cc2c(c1OC)OCO2)CC3
InChIKey: YBDPGYNCDXZFOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.42, ALogP 2.6, HBA 6, HBD 1, PSA 70.26, QED 0.68
Compound (SMILES): CCOc1cccc(-c2n[nH]c(=O)[nH]2)n1
InChIKey: GWUZLUWKZRZUHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.21, ALogP 0.56, HBA 4, HBD 2, PSA 83.66, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: BARVGFBUYXPLBL-IBGZPJMESA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 563.67, ALogP 3.81, HBA 8, HBD 2, PSA 115.73, QED 0.52
Compound (SMILES): O=C(NCCN1CCC(F)C1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: RQOLSOGRAATZGZ-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 404.45, ALogP 2.77, HBA 5, HBD 1, PSA 66.71, QED 0.53
Compound (SMILES): CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(OC(F)(F)F)cc2)c1
InChIKey: DRUVMLVEFSZWJD-MRXNPFEDSA-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 = 12.28 nM (pChEMBL 7.909999847412109)
Descriptors: MW 554.57, ALogP 6.26, HBA 8, HBD 2, PSA 115.05, QED 0.25
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2NC(=O)CCl)c1
InChIKey: BGUIAOGKEZGGFQ-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 498.41, ALogP 5.37, HBA 7, HBD 2, PSA 81.59, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC(C)(C)CC2)nc(N2CCC(F)(F)CC2)n1
InChIKey: YTCLZZLRDUVOHV-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 566.68, ALogP 3.63, HBA 8, HBD 3, PSA 127.76, QED 0.44
Compound (SMILES): CCn1nc(C)c(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=NC2c2ccc(C)cc2Cl)c1F
InChIKey: FLXPQIIMWJRORO-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 569.02, ALogP 4.88, HBA 9, HBD 4, PSA 135.39, QED 0.24
Compound (SMILES): CC(C)(F)CN1C2CCCC2c2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIKey: SJBOPDHPQHHVFX-ZXVUINKLSA-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 468.52, ALogP 6.33, HBA 2, HBD 2, PSA 56.33, QED 0.43
Compound (SMILES): CC(C)NS(=O)(=O)c1cccc(NC(=O)c2cccnc2N2CCC3(CC2)CC3)c1
InChIKey: SAVHZEZIUFZKRL-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 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 428.56, ALogP 3.4, HBA 5, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): CC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: QLHZJCBKHPMFBJ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.44, ALogP 3.94, HBA 6, HBD 2, PSA 83.14, QED 0.65
Compound (SMILES): COc1ccc2c(C34CN(C(=O)CO)CCC3=Nc3c4ccc(Cl)c3Cl)c[nH]c2c1
InChIKey: WRZFSLMMKNRSPT-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.32, ALogP 4.08, HBA 4, HBD 2, PSA 77.92, QED 0.64
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-FQEVSTJZSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 587.09, ALogP 4.7, HBA 4, HBD 1, PSA 103.72, QED 0.41
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6cn[nH]c6c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: TXFXBHKVLDLABM-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 457.53, ALogP 2.7, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)NCCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: NTYHHEVZGCRJNY-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 563.67, ALogP 3.53, HBA 7, HBD 3, PSA 114.87, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)Nc1ccc(F)c(F)c1)CC2)C(F)(F)F
InChIKey: WXRPVTUQVGIMAZ-MRVPVSSYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 485.33, ALogP 3.91, HBA 4, HBD 2, PSA 79.26, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=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](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SUOVMJKUHXOAHT-ACKLJAQFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1583.87
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)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(C)C
InChIKey: ZDCAXKMIRWIUAD-YQYZFQBZSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1778.99
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C
InChIKey: SCZPGKAQAVZXIX-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 35.76 nM (pChEMBL 7.449999809265137)
Descriptors: MW 424.48, ALogP 2.04, HBA 5, HBD 1, PSA 78.41, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccs2)C(=O)N1)C(N)=O
InChIKey: QWXKBJJUABXBSX-QORCZRPOSA-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 687.82, ALogP -0.62, HBA 11, HBD 5, PSA 219.74, QED 0.25
Compound (SMILES): CC1CN(Cc2ccccc2)CCC1c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIKey: LNJHUYBFNKAGSV-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 431.54, ALogP 3.07, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CCc1cc(NCCN(C)C)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: YTHNLIMARKGTNQ-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 482.59, ALogP 4.06, HBA 9, HBD 2, PSA 107.01, QED 0.32
Compound (SMILES): C[C@@H](Nc1nc(-c2n[nH]c(=O)o2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
InChIKey: FMWTUNGGFWTMAO-CTVDGRRTSA-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 = 2.137 nM (pChEMBL 8.670000076293945)
Descriptors: MW 572.71, ALogP 5.17, HBA 10, HBD 2, PSA 126.99, QED 0.29
Compound (SMILES): COc1ccc(OC[C@H](C)N2CCC(C)CC2)cc1.Cl
InChIKey: VYWSHKNNERDNJS-UQKRIMTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 263.38, ALogP 3.19, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CN(C)C(=O)C1CCN(c2cnccc2-c2ccccn2)CC1
InChIKey: REWJXLCPBULRSV-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 310.4, ALogP 2.45, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): CCc1cc(N(C)C2CC2)c2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)n3)cc2n1
InChIKey: QSXHTVXODLFSEJ-SANMLTNESA-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 536.64, ALogP 4.93, HBA 10, HBD 1, PSA 117.1, QED 0.29
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
InChIKey: WDCISMLTIYNJFE-CQOAVZOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 1 hr by scintillation counting method
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1122.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: FRROZNKYJOKDQA-JRHISNECSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 37.07 nM (pChEMBL 7.429999828338623)
Descriptors: MW 903.1, ALogP -2.6, HBA 12, HBD 13, PSA 366.38, QED 0.02
Compound (SMILES): CNC[C@H]1OCCc2ccsc21
InChIKey: ABDDQTDRAHXHOC-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 183.28, ALogP 1.58, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): c1ccc(CCNc2ccnc3ccccc23)cc1
InChIKey: FGKUOPSGOIHRAV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 248.33, ALogP 3.89, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2O)n2nc(C3CC3)c(-c3ccc(Cl)c(Cl)c3)c2[nH]1
InChIKey: POQFDLWDOCUNJB-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 446.72, ALogP 5.9, HBA 4, HBD 2, PSA 70.39, QED 0.41
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)cc3)cc12
InChIKey: KPJMNBPYRKCIGK-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.51, ALogP 4.08, HBA 5, HBD 2, PSA 67.07, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CCOC1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HDNFBOWPLBXOMY-CKEIUWERSA-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 414.43, ALogP 4.65, HBA 2, HBD 2, PSA 54.12, QED 0.65
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccnc6ccccc56)CC4)ccc3C2=O)C(=O)N1
InChIKey: IHLGPTIDKIATFF-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.56, ALogP 3.38, HBA 5, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): O=C(N[C@H](c1ccccc1)C(F)(F)F)N1CC[C@@](O)(Cn2ccc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: LVEFGKDNWGWBSX-GGXMVOPNSA-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 539.6, ALogP 5.53, HBA 4, HBD 2, PSA 74.57, QED 0.45
Compound (SMILES): O=C(C1CC1)n1ncc2c1CCC(Br)(Br)C2=O
InChIKey: XWZVNQOIERPJBR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.02, ALogP 2.55, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): COC(=O)c1cc(-c2ccco2)c(C(F)(F)F)cc1N
InChIKey: KZHVDNDSMUFNFY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential preincubated for 5 mins followed by forskolin addition by FLIPR assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 285.22, ALogP 3.33, HBA 4, HBD 1, PSA 65.46, QED 0.68
Compound (SMILES): O=C(NCc1ccn[nH]1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: CAYDGUCZNLDDOH-HDJSIYSDSA-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 424.43, ALogP 4.79, HBA 2, HBD 3, PSA 73.57, QED 0.43
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(Cl)cc(F)cc12)N[C@H]1CCNC1=O
InChIKey: VDVYBXDBBCXVAE-KRWDZBQOSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 417.84, ALogP 3.7, HBA 2, HBD 3, PSA 73.99, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCC(C)=O)c4)nc32)c1
InChIKey: IRALRETVHOBPON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 538.61, ALogP 5.06, HBA 9, HBD 2, PSA 128.1, QED 0.28
Compound (SMILES): Cc1c[nH]nc1S[C@@H](C)c1ccnc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: NSZHVDRERXUYIQ-AWEZNQCLSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 4.77, HBA 5, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCc2cccc(/N=N/c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: HEZWOHSKTQSNFY-ULIFNZDWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 495.63, ALogP 6.41, HBA 6, HBD 2, PSA 91.87, QED 0.18
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nn(CCOC)cc5c4)c(-c4c(Cl)c(C)cc5[nH]nc(N)c45)c3C)C2)C1
InChIKey: PLBFKXIQUNKTIN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 585.11, ALogP 5.29, HBA 8, HBD 2, PSA 119.88, QED 0.25
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: RZAVFYIJWWSDGM-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 530.67, ALogP 4.12, HBA 7, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): CS/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RNGASMXMRZMEMN-UHFFFAOYSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 587.09, ALogP 4.7, HBA 4, HBD 1, PSA 103.72, QED 0.41
Compound (SMILES): CC(C)C(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIKey: BJFLQGUKMCVUMZ-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 466.51, ALogP 2.21, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): O=C1CN(C(=O)c2ccc(OCCCN3CCCCC3)cc2)CCN1Cc1ccccc1
InChIKey: JJOLGSZIJVOGGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 435.57, ALogP 3.43, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): CN1CCN(c2cc(Nc3cc(C(C)(C)C)n[nH]3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)CC1
InChIKey: HTRJAODNHPAHDC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 252.25 nM (pChEMBL 6.599999904632568)
Descriptors: MW 571.71, ALogP 4.73, HBA 8, HBD 4, PSA 114.1, QED 0.23
Compound (SMILES): C[C@@H](CN1CCC2(CC1)OC(=O)Nc1cccnc12)NC(=O)c1ccc(F)cc1
InChIKey: WNUXKZOMDJPUQQ-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.44, ALogP 2.89, HBA 5, HBD 2, PSA 83.56, QED 0.83
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: KLBPFBHIAMXJAI-GMKZXUHWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.67, ALogP 7.12, HBA 4, HBD 2, PSA 73.48, QED 0.39
Compound (SMILES): C[C@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(Cl)c1)C(=O)N(C)O[C@@H](CO)C3
InChIKey: BPOHQSMAYDFMOP-CMPLNLGQSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.86, ALogP 2.03, HBA 6, HBD 2, PSA 99.93, QED 0.75
Compound (SMILES): CCCCCCCCOC(=O)NS(=O)(=O)Nc1cccc(-c2cc3ccccc3[nH]2)c1
InChIKey: LKGGPLHYSWLQPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using linoleic acid as substrate by spectrophotometric assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 443.57, ALogP 5.58, HBA 4, HBD 3, PSA 100.29, QED 0.34
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(Cl)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: UUEWJNMACHLNEM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 472.96, ALogP 3.62, HBA 7, HBD 2, PSA 126.83, QED 0.51
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=NC2c2ccc(Cl)cc2Cl)cn1
InChIKey: HJMLHZWYARFHBC-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.42, ALogP 4.78, HBA 9, HBD 4, PSA 135.39, QED 0.25
Compound (SMILES): CC(CO)Nc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: YUEYUIOKLGZTPK-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 492.53, ALogP 4.04, HBA 8, HBD 2, PSA 96.17, QED 0.48
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc([C@@H](C)N4CC[C@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: NXWFOFGFIDGMDO-HLIPFELVSA-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 515.56, ALogP 5.45, HBA 5, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): Cc1nc2cc(C(C)Sc3nncn3C)cc(N)c2o1
InChIKey: RUCPKCPJIKWYEE-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 30 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 289.36, ALogP 2.7, HBA 7, HBD 1, PSA 82.76, QED 0.59
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2ccc(/C(=N/O)Nc3cccc(Br)c3)s2)c1
InChIKey: GZAWQDKZZYRIME-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 137.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 470.35, ALogP 4.95, HBA 5, HBD 4, PSA 109.54, QED 0.18
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(CCO)CC3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)[nH]n1
InChIKey: BDPHUPZZIHXFMH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 559.65, ALogP 3.11, HBA 9, HBD 5, PSA 134.33, QED 0.19
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5cnc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: QIHMSZXYSGIFPC-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 504.56, ALogP 3.53, HBA 11, HBD 1, PSA 125.69, QED 0.36
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: HBJHIBFARBKTMT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 335.4, ALogP 4.85, HBA 3, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: IQMLNLYLVMHFKC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 553.54, ALogP 4.66, HBA 7, HBD 2, PSA 123.17, QED 0.35
Compound (SMILES): Cc1cccc(S(=O)(=O)CC2CCN(CCCc3noc4cc(F)ccc34)C2)c1
InChIKey: SYVDJXDQBYVOLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 416.52, ALogP 4, HBA 5, HBD 0, PSA 63.41, QED 0.58
Compound (SMILES): CC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12
InChIKey: QPAVKZPMZMIFLQ-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.39, ALogP 3.7, HBA 6, HBD 2, PSA 86.8, QED 0.7
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccoc6)CC5)cc4)CC3)c2c1
InChIKey: FBKQEIXRJCOJFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 8.95 nM (pChEMBL 8.050000190734863)
Descriptors: MW 577.77, ALogP 6.65, HBA 6, HBD 1, PSA 79.51, QED 0.15
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C(F)(F)F)cc3)nc12
InChIKey: PDKGKUQPFXZOAZ-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.4, ALogP 4.43, HBA 5, HBD 2, PSA 76.72, QED 0.62
Compound (SMILES): COc1cc2c(=O)[nH]c3c(C(=O)Nc4cc(Cl)cc(Cl)c4)sc(=S)n3c2cc1OC
InChIKey: MPECURPTFWVEKH-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.37, ALogP 5.15, HBA 7, HBD 2, PSA 84.83, QED 0.39