lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccc2c(c1)OCO2
InChIKey: UBEDCPBQOAZGGJ-SNAWJCMRSA-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 assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 637.76, ALogP 6.3, HBA 10, HBD 1, PSA 126.67, QED 0.21
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3ccc(Cl)c(Cl)c3)c(N)n2)CC1
InChIKey: WNDVBILTLIWWJG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.29, ALogP 2.94, HBA 6, HBD 3, PSA 110.16, QED 0.74
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(Cl)cc2)cc1
InChIKey: DOVMAHAEXKUEPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 419.87, ALogP 4.37, HBA 4, HBD 2, PSA 84.22, QED 0.49
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccccc3)nc3c2cnn3-c2cccc(Cl)c2)CC1
InChIKey: WYELUCVVUXCIRT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475, ALogP 3.72, HBA 6, HBD 1, PSA 66.29, QED 0.46
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: AJXYOQYFSSSTMZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Activation of TGR5 (unknown origin) transfected in human NCI-H716 cells assessed as increase in cAMP production incubated for 24 hrs by HTR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.37, ALogP 7.4, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): Cc1ccc([C@H]2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
InChIKey: CQKFXYUMOBQSLF-OLNICLAKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.57, ALogP 6.48, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccc(F)cc1)N2
InChIKey: HJPGZDFKFSGKME-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.38, ALogP 3.04, HBA 6, HBD 3, PSA 91.65, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: MMXXEFWUHKQSJH-ZDUSSCGKSA-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 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCCO[N+](=O)[O-])c4ncnc(N)c34)ccc2o1
InChIKey: FGJFLAZFVFKOBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 9.82 nM (pChEMBL 8.010000228881836)
Descriptors: MW 456.42, ALogP 1.72, HBA 13, HBD 2, PSA 200.34, QED 0.15
Compound (SMILES): CCN(CC)c1ccc(-c2nc3cccnn3c2Cc2coc(C)n2)cn1
InChIKey: RWZXRUDXLQSJJF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.44, ALogP 3.52, HBA 7, HBD 0, PSA 72.35, QED 0.52
Compound (SMILES): O=C(O)c1cc2c(cc1F)nc(CN1CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)C=N1)n2C[C@@H]1CCO1
InChIKey: MNHUTDFHYQDMFK-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.365 nM (pChEMBL 9.4399995803833)
Descriptors: MW 583, ALogP 4.69, HBA 9, HBD 1, PSA 105.31, QED 0.3
Compound (SMILES): CCOc1cc([C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@@](CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)ccc1OC
InChIKey: UXEIWFVTAFVRHB-RSDZPJTLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 770.73, ALogP 5.85, HBA 11, HBD 2, PSA 133.5, QED 0.09
Compound (SMILES): COc1cc(-c2c[nH]c3ncccc23)cc(OC)c1OC
InChIKey: HPDQRYAMQNCXLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): CN(C)CCCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MCQVQEZKVZPHFA-KSVNGYGVSA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP -0.9, HBA 11, HBD 4, PSA 156.58, QED 0.34
Compound (SMILES): CCc1ccccc1Oc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XWPXZGSSFJNHSQ-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.47, ALogP 3.45, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC(CO)CO)cc3Cl)ncnc12
InChIKey: UUPANBDAKDMIRJ-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/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 47.18 nM (pChEMBL 7.329999923706055)
Descriptors: MW 955.9, ALogP 8.07, HBA 14, HBD 6, PSA 215.26, QED 0.04
Compound (SMILES): Cn1ncc2cc(-c3cncc(C(N)=O)c3)ccc21
InChIKey: SKFHKPOMMBETAZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 252.28, ALogP 1.73, HBA 4, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(F)c(Cl)c1
InChIKey: JRRTWTKIRYUINI-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 570.84, ALogP 6.23, HBA 6, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PVPISSZACAGNMN-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 598.05, ALogP 3.47, HBA 4, HBD 2, PSA 132.82, QED 0.41
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2OC(F)(F)F)c(=O)c2c(NC(=O)c3cc(Cl)c(O)c(Cl)n3)cccc21
InChIKey: CVBPLYJOHPQMTO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 555.3, ALogP 4.31, HBA 8, HBD 2, PSA 115.45, QED 0.36
Compound (SMILES): O=C(CCl)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: FORQWDJKTBHMGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 501.98, ALogP 4.57, HBA 7, HBD 2, PSA 98.74, QED 0.39
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VSEAUONETIOWGP-CAKRBILKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 716.65
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1
InChIKey: XTFQMLLRPXHJGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT receptor (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 471.01, ALogP 5.29, HBA 5, HBD 1, PSA 71.84, QED 0.37
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2C[C@H]3CC[C@@H]2O3)s1
InChIKey: TZCSQZGSYPUXNO-DDTOSNHZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 491.93, ALogP 4.06, HBA 9, HBD 1, PSA 108.35, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([Se]c2ccc(S(N)(=O)=O)cc2)O[C@H](CO)[C@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-SFFUCWETSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 524.41
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)C1CC1)C21CCC1
InChIKey: AFDGPAXKECFBJK-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.58, ALogP 4.02, HBA 5, HBD 1, PSA 74.35, QED 0.64
Compound (SMILES): CC(C)n1cc(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3c2)cn1
InChIKey: PLBONBOPXHPXQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 426.57, ALogP 5.63, HBA 6, HBD 1, PSA 58.87, QED 0.45
Compound (SMILES): CCCN1CCN(c2ccc(OC)c(NS(=O)(=O)c3ccc(NC(=O)c4ccccc4C)c4ccccc34)c2)CC1
InChIKey: DBCSRXRQIONWJD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.73, ALogP 5.74, HBA 6, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCCCN3CCCC3)c2)oc2cc(O)cc(O)c12
InChIKey: ICGYHALLXLIXDR-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 25660 nM (pChEMBL 4.590000152587891)
Descriptors: MW 413.43, ALogP 3.15, HBA 8, HBD 4, PSA 123.6, QED 0.45
Compound (SMILES): O=C(Nc1scnc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)n1
InChIKey: WOMRHSOHZKBVFB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 507.28, ALogP 4.63, HBA 7, HBD 3, PSA 113.44, QED 0.42
Compound (SMILES): O[C@@](CN1CCN(CCn2ccc3cc(Br)ccc32)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: MPJDYOVQYFIADA-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 545.43, ALogP 3.48, HBA 7, HBD 1, PSA 62.35, QED 0.37
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(F)cc1F
InChIKey: QDGBRJQTCNCDEP-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 349.36, ALogP 2.61, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CCOC(=O)c1coc(Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: RBNSZHDRIIINHS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 312.37, ALogP 3.57, HBA 5, HBD 1, PSA 64.36, QED 0.87
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ncccc1C(F)(F)F
InChIKey: UMXINSUIXWPPTL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 541.29, ALogP 5.57, HBA 6, HBD 2, PSA 97.11, QED 0.33
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C1CCN(C(=O)C=C)CC1
InChIKey: RJOWKASSFBQDER-BMSJAHLVSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.02, ALogP 5.87, HBA 5, HBD 2, PSA 92.79, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCON1CCOCC1
InChIKey: FBIYSNIGHDHREO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.88, ALogP 3.82, HBA 8, HBD 1, PSA 77.97, QED 0.52
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ncccn2)cc1
InChIKey: FTJJBFCHNOJGSV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.52, ALogP 2.65, HBA 9, HBD 1, PSA 115.76, QED 0.39
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NC(=O)c4ccc(I)c(F)c4)CC3)c2n1
InChIKey: MCMNYTOHUPZLOA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 534.37, ALogP 3.82, HBA 5, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: HMUYBYVCNWUNMY-QRFRQXIXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.55, ALogP 2.33, HBA 6, HBD 3, PSA 122.83, QED 0.4
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CN(C)CCO)cc3)o2)cccc1-c1ccccc1
InChIKey: XYARAVRWMCTSRR-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/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.61, ALogP 5.34, HBA 7, HBD 1, PSA 71.62, QED 0.29
Compound (SMILES): CCCCNc1ccc2c(-c3ccc(C)cc3)c(C#N)c(=O)n(Cc3ccccc3)c2c1
InChIKey: LGKXJIXCEFCRRT-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.54, ALogP 6.11, HBA 4, HBD 1, PSA 57.82, QED 0.37
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)Nc1ccc(/C=C/C(=O)NO)cc1)CCCC3
InChIKey: LXJKRSGXXQKVRV-XAYULXIRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 587.11, ALogP 5.61, HBA 8, HBD 3, PSA 121.5, QED 0.15
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1
InChIKey: YWTSZZMESOQGPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.41, ALogP 3.61, HBA 5, HBD 2, PSA 110.32, QED 0.52
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5(C#N)CC5)n4)CCOCC3)nc2)n1
InChIKey: XFNUQBBXDCWICW-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 550.6, ALogP 2.21, HBA 11, HBD 2, PSA 181.97, QED 0.4
Compound (SMILES): O=C(c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QNHOPWFOAWAAJS-HFZDXXHNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.42, ALogP 5.88, HBA 3, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NCCCCCC(=O)NO)c12
InChIKey: JTHCKXXFWSWWKK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 452.52, ALogP 4.18, HBA 8, HBD 4, PSA 138.19, QED 0.17
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1ccc(CN3CCN(C)CC3)c(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: BFTXUHWRGHJJHM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 15.12 nM (pChEMBL 7.820000171661377)
Descriptors: MW 687.77, ALogP 5.53, HBA 8, HBD 2, PSA 104.1, QED 0.27
Compound (SMILES): CNc1cc[n+](CC(=O)Nc2ccc3c(c2)ncn3-c2ccnn2C)cc1.O=C[O-]
InChIKey: JDFSRKGFUZFCMO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.42, ALogP 1.73, HBA 6, HBD 2, PSA 80.65, QED 0.53
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(OCc5cccnc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: QFKQOGGHSPKIHG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.56, ALogP 6.33, HBA 7, HBD 1, PSA 91.02, QED 0.24
Compound (SMILES): COc1cc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl)n2)cc(OC)c1
InChIKey: QESBWEAXMQUJOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 561.07, ALogP 3.77, HBA 10, HBD 6, PSA 154.58, QED 0.13
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)s1
InChIKey: NUHWNGOQAVOZIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 553.69, ALogP 4.66, HBA 9, HBD 2, PSA 103.35, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)nc1)N1C2CCC1c1ccnc(F)c1C2
InChIKey: AWEUGLSKVVNNSP-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.42, ALogP 4.7, HBA 4, HBD 1, PSA 67.35, QED 0.66
Compound (SMILES): O=C(NCCCCN1CCN(c2cccnc2)CC1)c1n[nH]c2ccccc12
InChIKey: RSKPCUCUPPJNIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 378.48, ALogP 2.29, HBA 5, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(N4CCNCC4)cc3OC)c12
InChIKey: VNEZBJQEOUIBII-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.53, ALogP 2.09, HBA 9, HBD 3, PSA 106.15, QED 0.48
Compound (SMILES): CC(C)c1cccc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIKey: DAIGHBKHNSKKNM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 1859 nM (pChEMBL 5.730000019073486)
Descriptors: MW 416.59, ALogP 4.04, HBA 4, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCOC(=O)CNc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: TVNRGNFLGBXQPZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 440.5, ALogP 4.29, HBA 6, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): COc1cc(NCc2ccc(C(=O)NO)cc2)c2ncccc2c1
InChIKey: FWUZFAXTXPIOTO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 323.35, ALogP 2.97, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OC1CCc2ccccc21
InChIKey: DCXNGPDSKDUQQO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.63, ALogP 3.72, HBA 9, HBD 3, PSA 155.39, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CNc2cccc3c2CCC3)cc1
InChIKey: ISBMNRKBWKBERC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 267.33, ALogP 3.49, HBA 2, HBD 2, PSA 49.33, QED 0.89
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]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2
InChIKey: CZXYGMMNZFMVLX-BBRYINCHSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 3360.86
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc21
InChIKey: SLKHMZQUNIHINK-WSVATBPTSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: VQLWTLFHWAMQQX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.41, ALogP 5.55, HBA 5, HBD 2, PSA 79.8, QED 0.43
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3nccs3)n21
InChIKey: ACJDTAHNIFCCHB-CQSZACIVSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin)
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 501.55, ALogP 3.59, HBA 8, HBD 1, PSA 109.66, QED 0.4
Compound (SMILES): Cn1ncc2c(NCc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CC3)nc21
InChIKey: FGHDERGHNPHOMH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.39, ALogP 2.29, HBA 8, HBD 3, PSA 106.57, QED 0.59
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(N5CCNC5=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: DCLPWLNTZCASQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.51, ALogP 4.08, HBA 7, HBD 3, PSA 104.3, QED 0.43
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(CN4CCOCC4)ccn3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: FWRPKNVNQNONLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 533.58, ALogP 4.35, HBA 8, HBD 1, PSA 79.82, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIKey: UHXNFJURQXUTTN-LRUGRNCASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused FXR LBD (unknown origin) transfected in HEK293T cells co-transfected with Peak12-Gal4UAS-luci assessed as receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 645.52, ALogP 6.2, HBA 8, HBD 1, PSA 111.1, QED 0.21
Compound (SMILES): CC(=O)N1CCC[C@@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3cc(Br)ccc32)C1
InChIKey: TWBOQOYETRQSEE-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.37, ALogP 3.73, HBA 5, HBD 0, PSA 60.13, QED 0.6
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: IQNORUMXNDXEIL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: FXIa: Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm). The measured emissions of the test batches with test substance are compared to those of control batches without test substance (only dimethyl sulphoxide instead of test substance in dimethyl sulphoxide), and IC50 values are calculated from the concentration/activity relationships.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 518.97, ALogP 3.63, HBA 10, HBD 1, PSA 121.75, QED 0.35
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCCCCCO)cc1
InChIKey: MEMVMQJOSJQPKH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 451.64, ALogP 4.87, HBA 7, HBD 3, PSA 88.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(N)cc(F)c4)c3c2)c1
InChIKey: CKPZZDUMDWGAKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.42, ALogP 3.42, HBA 5, HBD 2, PSA 101.73, QED 0.53
Compound (SMILES): Cc1cccc(-c2noc(-c3cccc(NC(=O)COc4ccccc4)c3)n2)c1
InChIKey: CDQMCXRUJVWXIM-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 385.42, ALogP 4.73, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: RVSPPVBZRQFLQY-AUWJEWJLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccncc5)c4)c3c2)c1
InChIKey: LUEXESGBMXYMQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 502.53, ALogP 4.87, HBA 6, HBD 3, PSA 129.73, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: NOMNVNGEUJJKTH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.43, ALogP 4.39, HBA 6, HBD 1, PSA 69.04, QED 0.52
Compound (SMILES): Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccccc23)cn1
InChIKey: VIHFLCXVEXDJEN-MJGOQNOKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 385.47, ALogP 4.16, HBA 6, HBD 1, PSA 64.86, QED 0.52
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]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: POJQIKDJXRBCBV-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 3367.85
Compound (SMILES): CCc1cccc(CC)c1Nc1cccc(NC(C)=O)n1
InChIKey: NDAQWPWEBMEHLI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.38, ALogP 3.91, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1COCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BKUTUHDJKXLGKQ-ZBFHGGJFSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 453.42, ALogP 0.84, HBA 5, HBD 2, PSA 110.96, QED 0.59
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)C3CC4(C3)CN(c3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5=O)C4)CC2)n[nH]1
InChIKey: SMDFSZOJUUGDPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 818.85, ALogP 3.97, HBA 13, HBD 4, PSA 203.44, QED 0.16
Compound (SMILES): O=C(O)CCc1ccc(COc2cccc3c2CCC3)cc1F
InChIKey: DCAVBOVLZYNAEI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.36, ALogP 3.91, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C1N/C(=N\c2ccccc2Cl)S/C1=C1\C(=O)Nc2ccc(I)cc21
InChIKey: JAWKETQLYUVQEK-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 481.7, ALogP 4.16, HBA 4, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: RVCUEWHONHTRDF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 319.4, ALogP 3.14, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): OCCNCc1cnc2c(N3CCc4c(-c5ccc6c(c5)OCCO6)cccc43)ncnc2c1
InChIKey: NMDZDMXMPGVXBD-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/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.52, ALogP 3.24, HBA 8, HBD 2, PSA 92.63, QED 0.43
Compound (SMILES): Fc1ccc(Cn2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)cc1F
InChIKey: UNLQHKRQXVSCFP-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 456.46, ALogP 5.28, HBA 7, HBD 1, PSA 73.18, QED 0.37
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(O)ccc2[nH]1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WHCJHWIBMCNRQS-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 550.68, ALogP 3.5, HBA 6, HBD 5, PSA 148.75, QED 0.18
Compound (SMILES): COc1c(OCc2cccc(F)c2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: WUXLSPJZBGFFHP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 607.68, ALogP 8.34, HBA 7, HBD 0, PSA 80.02, QED 0.12
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: XKWYWDRIQVQOCP-FOURXJPJSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 487.52, ALogP 7.21, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CCN(CCc3ccccc3)C2)C1
InChIKey: QJGRRDWDRPOSFY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.46, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc1C(=O)NO
InChIKey: MDJHUYDJVSPZQB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.46, ALogP 3.15, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): COc1cncc(-c2ccc(C(F)(F)F)c(F)c2)c1
InChIKey: YLLANSUFHZXCCG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 271.21, ALogP 3.92, HBA 2, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc(Nc2nsc3c(-c4ccc5c(c4)OCCO5)cccc23)c(Br)c1
InChIKey: WYPNLXJRYHWTIT-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 556.44, ALogP 4.78, HBA 8, HBD 4, PSA 112.94, QED 0.25