lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: NYMJWFNXDSNHQX-MKWYYWOJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 3905.64
Compound (SMILES): Nc1nnc(N[C@@H]2CCN(c3ccc(NC(=O)Cc4ccccc4)nn3)C2)s1
InChIKey: MWHBKHKZJGBFTJ-CYBMUJFWSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.48, ALogP 1.78, HBA 9, HBD 3, PSA 121.95, QED 0.58
Compound (SMILES): Nc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1
InChIKey: WIEMOFKMOGPXQF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 552.14, ALogP 5.31, HBA 5, HBD 1, PSA 83.71, QED 0.42
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIKey: LWHCFTAODRDWKN-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.47, ALogP 3.45, HBA 6, HBD 1, PSA 98.56, QED 0.6
Compound (SMILES): NS(=O)(=O)Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: MMQDIKYBKCWPCB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using QF-24 as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.45, ALogP 2.36, HBA 5, HBD 5, PSA 150.62, QED 0.19
Compound (SMILES): CCOC(=O)c1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc12
InChIKey: YKLDWRFVFUDXIL-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 459.42, ALogP 4.1, HBA 6, HBD 2, PSA 104.35, QED 0.54
Compound (SMILES): CCCCCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: FHTYDBVPTBCPSV-ZAGWXBKKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 9835 nM (pChEMBL 5.010000228881836)
Descriptors: MW 474.69, ALogP 6.15, HBA 3, HBD 3, PSA 60.16, QED 0.14
Compound (SMILES): COc1cc(/C(N)=C(\C#N)C(=O)NCc2ccncn2)cc([N+](=O)[O-])c1O
InChIKey: RVSVGRGTIPEPRR-KAMYIIQDSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 370.33, ALogP 0.61, HBA 9, HBD 3, PSA 177.29, QED 0.28
Compound (SMILES): O=C(C1CCCCC1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: AUHTXVYDYYFURI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.49, ALogP 3.76, HBA 3, HBD 0, PSA 52.98, QED 0.82
Compound (SMILES): O=C(OC1C[N+]2(CCCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: PVJQAZLKFFFUBU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 456.61, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: PPNGSPBFURONAJ-CHIBXQJLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1759.03
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(S(=O)(=O)c4ccccc4)[C@H](C2)C1=CC[C@@H](N(C)C(=O)/C=C/c1ccoc1)C3
InChIKey: QNMJGMSVODEQFY-WAUKSKDSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 544.67, ALogP 4.81, HBA 5, HBD 0, PSA 80.06, QED 0.33
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2cc1C(N)=O
InChIKey: DFCKZXBDTTURLE-ABFWCBLXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 0.099 nM (pChEMBL 10)
Descriptors: MW 936.19, ALogP 6.49, HBA 11, HBD 5, PSA 215.17, QED 0.05
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cccnn1
InChIKey: LAKZYLPABTVKJL-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by absorbance detection assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.47, ALogP 0.95, HBA 7, HBD 3, PSA 127.76, QED 0.33
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cccc(C(F)(F)F)c3C2)CC1
InChIKey: KECLJXDGQOFDIE-JCNLHEQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 397.49, ALogP 4.28, HBA 2, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3)CC2)c1=O
InChIKey: XWEIGIRSDZGKOT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.48, ALogP 3.7, HBA 6, HBD 1, PSA 87.36, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZRMXDHLJPHYHCN-MGLMZPSSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1411.63
Compound (SMILES): O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1ccc(F)nc1
InChIKey: MYLUZRMICFZVDT-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 587.29, ALogP 5.03, HBA 7, HBD 1, PSA 89.77, QED 0.24
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIKey: CKRHLZMDRXHBSI-NYKUHLLHSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 538.02, ALogP 0.36, HBA 9, HBD 5, PSA 148.43, QED 0.23
Compound (SMILES): COc1ccc(C(Cc2cccnc2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: SDXQVEGPKFOXAU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 408.5, ALogP 3.14, HBA 6, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): CCOc1ccccc1C(=O)Nc1c(Cl)cccc1Cl
InChIKey: OKJYSCRPDGEZKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins under dark condition by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 310.18, ALogP 4.64, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCC(=O)OCc1csc(/C=N/NC(N)=S)c1
InChIKey: UEUGTSAIDQEVMY-UUILKARUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate measured for 150 secs by spectrophotometric analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 271.37, ALogP 1.37, HBA 5, HBD 2, PSA 76.71, QED 0.37
Compound (SMILES): CC1(c2ccc(C(=O)O)cc2)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-]
InChIKey: BQXANNGKSMFIQB-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 329.27, ALogP 0.16, HBA 5, HBD 1, PSA 132.58, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CNS(=O)(=O)c3cc4ccccc4[nH]3)cc2)cc1
InChIKey: DUIUDFJWVOCDQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.46, ALogP 4.01, HBA 3, HBD 3, PSA 99.26, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
InChIKey: PANCPEKDFVTEGM-UKOKCHKQSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 736.32, ALogP 3.88, HBA 10, HBD 5, PSA 205.9, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NO)cc1
InChIKey: BBTXLOZXLJRPEK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 194.19, ALogP 0.76, HBA 3, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: CWNLGMSAMCSVFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 498.93, ALogP 1.21, HBA 9, HBD 5, PSA 212.15, QED 0.33
Compound (SMILES): CSc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2C)cc1
InChIKey: LEJCXZHYDVKREP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.52, ALogP 4.87, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1.Cl
InChIKey: QPQXXOWUWIINLL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 599.03, ALogP 3.56, HBA 7, HBD 1, PSA 100.43, QED 0.51
Compound (SMILES): Cc1c(CC(N)=O)c(=O)oc2c(C)c(OCc3cccc(Br)c3)ccc12
InChIKey: GBNHAQMXNAUIRQ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.27, ALogP 3.78, HBA 4, HBD 1, PSA 82.53, QED 0.64
Compound (SMILES): CCCCc1nc(C)c(Cc2nc(Cc3ccc(F)cc3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: NJOPHQXHSKMQCH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 606.66, ALogP 5.66, HBA 9, HBD 1, PSA 132.7, QED 0.2
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCc2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: FEBHCRJBENHQJT-YIPNQBBMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 746.83, ALogP -1.48, HBA 8, HBD 10, PSA 294.79, QED 0.07
Compound (SMILES): CC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1
InChIKey: UOYMKJRPIIMBTR-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA
Measurement: IC50 = 39920 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.72, ALogP 3.33, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3o2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CUCJZMCQSJRQDO-LMYWXWJPSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 321.33, ALogP 0.03, HBA 6, HBD 4, PSA 112.16, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: UDUNFCKIHFTHDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 550.83, ALogP 7.91, HBA 5, HBD 3, PSA 92.07, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: IZKFRPWDMYBAMS-YGESQRHESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1027.25
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccc3cc(C(=O)O)oc3c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: SGNPHVOOGCBUKG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]prostaglandin E2 from human EP2 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 478.57, ALogP 5.21, HBA 5, HBD 1, PSA 100.71, QED 0.39
Compound (SMILES): O=C(/C=C/C1=Cc2ccccc2OC1)c1ccc(Br)cc1
InChIKey: SCUSXAUOCPFXCC-BJMVGYQFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 341.2, ALogP 4.66, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC(C)COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: CSGSAXIKNVQUSZ-ACAGNQJTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 386.27, ALogP 3.86, HBA 5, HBD 1, PSA 66.84, QED 0.8
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: TZRFHFUXONTXLS-SYAPJKQTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 2838.44
Compound (SMILES): C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LRBKEDCCFKXTGP-BJLOMENOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 447.62, ALogP 4.24, HBA 5, HBD 1, PSA 95.69, QED 0.56
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIKey: XSPJMGSKTISLCS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 167.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 372.83, ALogP 3.88, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(C)C)C4)c1
InChIKey: LSDMZBDLXHEDCE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.55, ALogP 3.26, HBA 7, HBD 0, PSA 73.66, QED 0.59
Compound (SMILES): CCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: HVCLESPOTQVFGN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 447.54, ALogP 5.41, HBA 7, HBD 3, PSA 123.89, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(Sc1nnc3ccccn13)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: SKAPFPJAQNLYLE-YRWRXJCHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.49, ALogP -0.58, HBA 14, HBD 3, PSA 198.66, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(Nc3cccc4cccnc34)nc(C)n2)cc1
InChIKey: NZVOPXOBXHQLKB-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.4, ALogP 5.05, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): O=C(CCCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO
InChIKey: JFLHJFXOCSNLAL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus infected Sf6 insect cells using tertbutyloxycarbonyl (Boc)-(Ac)-Lys-7-amino-4-methylcoumarin as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 350.4, ALogP 0.92, HBA 5, HBD 5, PSA 119.56, QED 0.16
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(C(C)C)c5)c4F)nn3)cc12
InChIKey: RDDZCQXKIJXMQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 525.54, ALogP 4.42, HBA 8, HBD 2, PSA 127.68, QED 0.32
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl
InChIKey: XEJDPJHQCIGMPE-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: QBIXTGAEHXGKRQ-PDUOPKCZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 741.02, ALogP 7.69, HBA 6, HBD 4, PSA 159.1, QED 0.09
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1ccc2c(ccn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)c1
InChIKey: DUHIQIKQJPPKAX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 536.59, ALogP 7.48, HBA 3, HBD 2, PSA 71.33, QED 0.23
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccccc1F)C2
InChIKey: BEVCVHALRZQTTA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 493.6, ALogP 3.23, HBA 5, HBD 2, PSA 72.88, QED 0.55
Compound (SMILES): Cc1cnn(C(=O)N2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: WVODQAHSUWSQJB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 404.51, ALogP 3.95, HBA 5, HBD 0, PSA 50.6, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HYHOPUNKUSHEOT-HYFUDARCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 4229.9 nM (pChEMBL 5.369999885559082)
Descriptors: MW 3081.69
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)OC(C)C)c(C)c1
InChIKey: LUXBYALRYCXAJI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.57, ALogP 6.23, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): O[C@@]1(c2ccccc2)CCCC[C@@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIKey: IDEHKJXWAPTFBV-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 374.46, ALogP 5.03, HBA 3, HBD 1, PSA 38.05, QED 0.68
Compound (SMILES): Cn1nc(C(=O)N(CCNc2cc(C(=O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(F)ccc1OC2
InChIKey: YMOMNUUERLHSSV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 536.51, ALogP 4.85, HBA 6, HBD 2, PSA 96.69, QED 0.33
Compound (SMILES): FC(F)(F)C1(Nc2nc(-c3ccncc3)cc3cnccc23)CC1
InChIKey: WNBNLESOAUCHBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 330.31, ALogP 4.2, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1nonc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: RMRCDAWNFMASNL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.42, ALogP 3.83, HBA 7, HBD 1, PSA 104.28, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)N3c4nc5ccccc5n4CC3C)nc2n1
InChIKey: FWIWLYXORKTJJN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.41, ALogP 2.07, HBA 7, HBD 0, PSA 81.21, QED 0.55
Compound (SMILES): O[C@@H]1CCC[C@@H]1Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: KLRVBQBFDCULDA-DZGCQCFKSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 307.36, ALogP 2.41, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@@H](C)N4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: DHKNWWNHNHJFPH-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 563.72, ALogP 3.43, HBA 9, HBD 2, PSA 119.45, QED 0.4
Compound (SMILES): c1ccc(Oc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: YFUUDEMBYNORKZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 298.35, ALogP 5.09, HBA 3, HBD 0, PSA 35.01, QED 0.53
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
InChIKey: GGHDLTTYBDFOEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.6, ALogP 7.14, HBA 5, HBD 2, PSA 89.01, QED 0.23
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)N/N=C2\CCc3cccc(O)c32)cc1
InChIKey: DDKORFFCQJYSLI-HEHNFIMWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.49, ALogP 2.5, HBA 5, HBD 2, PSA 99.07, QED 0.73
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2cccnc2)C2CCCC2)n1
InChIKey: AYOBDPAMJLXDSG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 365.44, ALogP 1.92, HBA 8, HBD 0, PSA 91.06, QED 0.79
Compound (SMILES): COc1ccc(CCc2nc(CCC(=O)NO)cs2)cc1OC
InChIKey: QCRSLSTWSPYKAJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 61.42 nM (pChEMBL 7.210000038146973)
Descriptors: MW 336.41, ALogP 2.38, HBA 6, HBD 2, PSA 80.68, QED 0.57
Compound (SMILES): CCNc1nc(-c2ccccn2)ncc1OC
InChIKey: NIYFSYFQRHYTCS-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.27, ALogP 1.98, HBA 5, HBD 1, PSA 59.93, QED 0.87
Compound (SMILES): Nc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)cn1
InChIKey: JCGFOLAVHNRMLI-ACAGNQJTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 475.3, ALogP 3.97, HBA 8, HBD 2, PSA 111.22, QED 0.55
Compound (SMILES): O=C(CCc1csc(/C=C/c2ccccc2)n1)NO
InChIKey: UFBNMOINGGJCIV-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 274.35, ALogP 2.75, HBA 4, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OCCCC3CCCCC3)c3ccccc23)ccc1F
InChIKey: ULJCSPAOYXUFFB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.58, ALogP 6.22, HBA 4, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(-c2cn(Cc3ccc(-c4cncnc4)cc3)nn2)cc1
InChIKey: WMMIWDCIFRAQFR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.36, ALogP 4.47, HBA 5, HBD 0, PSA 56.49, QED 0.52
Compound (SMILES): Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3F)n2)c1N1CCC[C@H](N)CC1
InChIKey: YJMUKULIAJBLOM-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 432.5, ALogP 3.39, HBA 7, HBD 2, PSA 89.07, QED 0.66
Compound (SMILES): CC(C)N(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LAJJCIGFDXFHKR-JDTILAPWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 429.69, ALogP 6.21, HBA 2, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1
InChIKey: KZUPFZKALLNBBV-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 510.61, ALogP 2.42, HBA 7, HBD 1, PSA 85.01, QED 0.66
Compound (SMILES): Cl.Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: JDPFLTTTZILSHX-KHZPMNTOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 518.11, ALogP 5.91, HBA 4, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): CC(=O)NS(=O)(=O)Cc1ccccc1NC(=O)c1cccc(-c2cccc(CN)c2)c1
InChIKey: PKXQSIAKGCCJFW-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 437.52, ALogP 3.03, HBA 5, HBD 3, PSA 118.36, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: YSWXLIPRJRKKFM-XOTJHHADSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1904.26
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)CCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: GGFVLRSVUUJEPJ-TURQNECASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.24, ALogP -2.16, HBA 9, HBD 6, PSA 208.61, QED 0.26
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(C)=O)C4)c3c2)cc1NS(C)(=O)=O
InChIKey: YZHHYILCGVQSKU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 456.53, ALogP 2.1, HBA 8, HBD 2, PSA 126.41, QED 0.58
Compound (SMILES): CCc1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LKNGGQMCMXETMP-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 488.68, ALogP 7.22, HBA 2, HBD 0, PSA 23.55, QED 0.26
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC
InChIKey: FPYPCCMYCGEALM-XIJSCUBXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of His6 tagged human FKBP12 expressed in Escherichia coli BL21(DE3) cells using succinylALPF-p-nitroanilide as substrate by fluorescence polarization method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 602.73, ALogP 5.63, HBA 8, HBD 0, PSA 104.26, QED 0.13
Compound (SMILES): O=C(O)CCCCC(O)C(=O)O
InChIKey: LYFNCKPMTCSLBV-UHFFFAOYSA-N
Target: 4-hydroxy-tetrahydrodipicolinate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP25
Assay: Inhibition of recombinant N-terminal His-6 tagged Mycobacterium tuberculosis dihydrodipicolinate synthase using (S)-ASA as substrate preincubated for 5 mins followed by substrate addition measured over 10 mins by spectrophotometric analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 176.17, ALogP 0.08, HBA 3, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)[nH]c3c2)cn1
InChIKey: GWUMHLZNRNHCFY-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 334.38, ALogP 1.85, HBA 5, HBD 2, PSA 89.74, QED 0.72
Compound (SMILES): COc1ccccc1-n1cc(-c2ccnc(NCCC3CCCN3C)n2)cn1
InChIKey: PCURNESJVHMDOH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged Leishmania major NMT (11 to 421 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 378.48, ALogP 3.23, HBA 7, HBD 1, PSA 68.1, QED 0.68
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)N(C)O)cc3)c2c(=O)n1-c1ccccc1
InChIKey: YGFWAIWNAHXZRX-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 575.63, ALogP 4.69, HBA 10, HBD 4, PSA 153.95, QED 0.14
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)N3CC(c4ccccc4)C3)[C@H]2C1
InChIKey: ZBZYXZNQWJSPLU-ZBFHGGJFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.37, ALogP 1.69, HBA 3, HBD 0, PSA 50.58, QED 0.74
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(N)S1
InChIKey: RYMBQNGWRCVRMM-UWJYYQICSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 417.46, ALogP 5.48, HBA 5, HBD 1, PSA 64.41, QED 0.61