lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccccc1-n1ccnc1
InChIKey: POIGXVYPRGOWQD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 160.18, ALogP 1.58, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ncccc34)CC2)c2ccccc2o1
InChIKey: SJPPKVWCJFOONA-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 415.5, ALogP 3.36, HBA 7, HBD 1, PSA 74.5, QED 0.38
Compound (SMILES): Cc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: DVSLMYWENSQQCL-WBPUTQLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 396.89, ALogP 2.49, HBA 6, HBD 3, PSA 79.15, QED 0.73
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)cc1
InChIKey: CVWSDOROKSQLGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.32, ALogP 2.19, HBA 6, HBD 3, PSA 96.35, QED 0.64
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(C(C)C)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: AJSRUMZYMTXVLN-IJYBGXRCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 806.96, ALogP 6.52, HBA 11, HBD 1, PSA 163.84, QED 0.09
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CC(F)(F)CN3)cc2)cc1
InChIKey: BOKLUKKTSGRCJO-OALUTQOASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human DPPI using H-Gly-Arg-AFC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.4, ALogP 2.77, HBA 4, HBD 2, PSA 88.71, QED 0.83
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(Cl)c3)cc2)c1
InChIKey: GVAZXNHECYFLDI-CQSZACIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.85, ALogP 4.9, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1N
InChIKey: WPAZYCXBZKZHBO-HUKYDQBMSA-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 424.25, ALogP -1.67, HBA 11, HBD 6, PSA 229.16, QED 0.29
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(N)cc2)cc1
InChIKey: DMWLCBSJFMTCMX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using Boc-Val-Pro-Arg-AMC as substrate preincubated with enzyme for 15 mins followed by addition of substrate by fluorescence plate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.29, ALogP 1.79, HBA 4, HBD 4, PSA 114.22, QED 0.22
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3ncnc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: JILXKKKBOFQHHM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 514.3
Compound (SMILES): CC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)Cc4ccccc4)CC32)nn1-c1ccccc1
InChIKey: HHBXZUNQLWOTOK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel (unknown origin) by whole cell patch clamp method
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 456.59, ALogP 3.63, HBA 4, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CN1CCc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: ZJCBDHUMJJHXSF-BOXHHOBZSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 431.51, ALogP 4.24, HBA 5, HBD 1, PSA 44.29, QED 0.77
Compound (SMILES): CCCCC1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)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]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)C(CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NSOOEOTXXCETSK-LWTRXAEOSA-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 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 2891.43
Compound (SMILES): CCCCCCN(C)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: BWZLNBMQELZRRW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 225.29, ALogP 1.08, HBA 3, HBD 2, PSA 68.96, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: XOWCMOXFCILKHO-QBYKQQEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 537.66, ALogP 5.22, HBA 5, HBD 3, PSA 108.8, QED 0.3
Compound (SMILES): CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: GOZDCTWHBMXGIS-MMQNSPEOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 739.09, ALogP 9.55, HBA 5, HBD 3, PSA 121.8, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ZHWIKUYCPQHTGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 538.55, ALogP 3.08, HBA 8, HBD 1, PSA 116.75, QED 0.35
Compound (SMILES): NCc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(CN)cc2)cc1
InChIKey: ITMNTGSOXHQAAV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.63, ALogP 4.09, HBA 5, HBD 4, PSA 76.1, QED 0.44
Compound (SMILES): c1ccc(CNCc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: KJQCEGCOMRWCTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 25440 nM (pChEMBL 4.590000152587891)
Descriptors: MW 314.39, ALogP 4.78, HBA 3, HBD 1, PSA 38.06, QED 0.58
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccc(Cl)cc3)cc12
InChIKey: UHDXZSZXALTMPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 40780 nM (pChEMBL 4.389999866485596)
Descriptors: MW 360.78, ALogP 3.03, HBA 6, HBD 0, PSA 82.17, QED 0.51
Compound (SMILES): Cc1csc(N/N=C/c2ccccc2Br)n1
InChIKey: MZSWGPMYUNPSMP-AWNIVKPZSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis LeuRS expressed in Escherichia coli Rosetta (DE3) cells incubated for 30 mins followed by incubation with ATP, leucine, tRNA, iPPase for 10 mins and measured after 30 mins by BIOMOL Green reagent based plate reader analysis
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 296.19, ALogP 3.66, HBA 4, HBD 1, PSA 37.28, QED 0.69
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: ISOXRTFODGKLOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.64, ALogP 1.08, HBA 11, HBD 2, PSA 139.46, QED 0.5
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: ORBXTCYVXGXCDH-GNWTWZGESA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 612.52, ALogP 4.06, HBA 6, HBD 4, PSA 139.53, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: YKTXQIFTRIRNEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 522.59, ALogP 2.37, HBA 6, HBD 4, PSA 153.36, QED 0.33
Compound (SMILES): COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: YOPVISCCGJMDBY-XNLRYCGOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 641.77, ALogP 1.88, HBA 9, HBD 4, PSA 181.26, QED 0.18
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(O)c(C(=O)NCCCCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC
InChIKey: WSJYWRGGMDNKPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 690.93, ALogP 6.74, HBA 8, HBD 4, PSA 123.6, QED 0.06
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(Nc3ncccn3)cc2F)C1
InChIKey: PURMXILRTAGUHU-GFCCVEGCSA-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 326.34, ALogP 1.64, HBA 6, HBD 2, PSA 93.94, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(N)nc1C)cn2S(=O)(=O)c1ccc2ccccc2c1.Cl
InChIKey: RVOKWTRGVFFBKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 432.51, ALogP 4.32, HBA 6, HBD 2, PSA 103, QED 0.44
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O]
InChIKey: SPWUNHDCOAYNOQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 512.01, ALogP 5.85, HBA 6, HBD 3, PSA 102.08, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(NCCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl
InChIKey: NRLOVRNBKPYNRI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 482.61, ALogP 4.05, HBA 6, HBD 2, PSA 112.49, QED 0.45
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC1CCCO1
InChIKey: SHIWQBRKEVPYAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.47, ALogP 2.95, HBA 6, HBD 0, PSA 53.23, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C1CCCCC1)C(=O)CF
InChIKey: XNMCEFSIZLKHHV-FUDKSRODSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 609.54, ALogP 2.41, HBA 5, HBD 5, PSA 157.48, QED 0.14
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccc(F)cc1
InChIKey: KFTLBCMVGMKBHX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.46, ALogP 3.23, HBA 7, HBD 2, PSA 116.23, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cccc(N2CCOCC2=O)c1
InChIKey: XOOPQZBHAREESY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 515.98, ALogP 3.32, HBA 6, HBD 2, PSA 128.03, QED 0.5
Compound (SMILES): O=c1/c(=C\c2ccc(Cl)cc2)sc2n1CN(c1ccc(Cl)cc1)CN=2
InChIKey: UUUNLPBTYNCQGI-CXUHLZMHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.3, ALogP 3.1, HBA 5, HBD 0, PSA 37.6, QED 0.67
Compound (SMILES): FC(F)(F)c1ccccc1CC1(COc2cccnc2)CCCNC1
InChIKey: GNMADJPFYRDSMM-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 17.22 nM (pChEMBL 7.760000228881836)
Descriptors: MW 350.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Nc1ccc2oc(N3CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: KICGZMCEVMIAFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 308.38, ALogP 2.73, HBA 5, HBD 1, PSA 58.53, QED 0.75
Compound (SMILES): COc1ccncc1C(=O)Nc1ccc(C)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: TUSHMIKBWCCXKD-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.48, ALogP 4.37, HBA 6, HBD 1, PSA 76.58, QED 0.6
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C3CCCc4cc(B(O)O)ccc43)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: GFZDWTNUJBMDCC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 576.46
Compound (SMILES): COCCN(C)c1ccc2nc(C3(F)CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1
InChIKey: PUOWKWPAXWOGIH-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 464.59, ALogP 5.06, HBA 6, HBD 0, PSA 50.72, QED 0.46
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccnc(C(F)(F)F)c2)s1
InChIKey: HLBZPDIHWMEYGP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 345.35, ALogP 3.66, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): C[C@@H]1CC2=CCCC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: MOFOMNPKSTWOBW-VJNPQNOSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 286.46, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OC(C)C(=O)O
InChIKey: HKJTVUPKESCNQJ-VOTSOKGWSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.39, ALogP 2.34, HBA 6, HBD 3, PSA 128.2, QED 0.66
Compound (SMILES): COCCO[C@H]1CC(C(=O)OC)[C@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1
InChIKey: GFKWWUOQAKERHY-TWYWNPGRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption by diaphorase/resazurin-based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 597.03, ALogP 4.7, HBA 6, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(CNc2cc3c([nH]c4ccccc43)c(-c3ccc([N+](=O)[O-])cc3)n2)c1)NO
InChIKey: MIZRPIDUSWDEDH-MDWZMJQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.5, ALogP 5.42, HBA 6, HBD 4, PSA 133.18, QED 0.11
Compound (SMILES): C#CCN1CCC(CCc2ccccc2)CC1
InChIKey: RCFXHEJUWHACAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 75779.6 nM (pChEMBL 4.119999885559082)
Descriptors: MW 227.35, ALogP 2.96, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cccnc21
InChIKey: VUQBCVVSFNJLBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.52, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): C/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: JPBAUZVSYQSYPP-YFHOEESVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 513.65, ALogP 4.9, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): COP(=O)(Nc1cc(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIKey: CZVZTCQYYHIDEO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 532.56, ALogP 6.33, HBA 7, HBD 2, PSA 105.82, QED 0.24
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: XCDRGCRQJSNOSC-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP assessed as affinity constant of second step of inhibition pre-incubated for 2 hrs before addition of ZGP-pNA substrate and measured every 30 secs for first 60 mins followed by every 2 mins for next 5 hrs by dilution assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 348.4, ALogP 2.65, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C(CCC(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O
InChIKey: CERDSZSMSVOXDO-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of biotinylated-heparin binding to recombinant HIV1 3B gp120 by SPR analysis
Measurement: IC50 = 981.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1328.22
Compound (SMILES): CC(C)c1cc(-c2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)[nH]n1
InChIKey: BJIQOLGGHRAXIP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.39, ALogP 6.88, HBA 2, HBD 3, PSA 69.81, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(CN2CC[C@@H](C(F)(F)F)C[C@H]2c2ccccc2)cc1F
InChIKey: FVCDBNMBTWPAIR-QAPCUYQASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 518.53, ALogP 5.13, HBA 6, HBD 1, PSA 75.19, QED 0.46
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(N1CCCCC1)C2=O
InChIKey: VNEXOZRHKKBKEC-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Inverse agonist activity at GPR55 in human MDA-MB-231 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.79, ALogP 3.02, HBA 5, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QELHXZVXMWGTPU-KUVZEKDXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 3654.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C
InChIKey: BUEUMFSNSKFSIO-MYPMFLPQSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 4112.98
Compound (SMILES): Cc1cc(O[C@@H]2CO[C@H](C)C2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: VALFGZYIVIEKLS-RISCZKNCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.35, ALogP 2.73, HBA 5, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): C#Cc1ccc2oc(CN)cc(=O)c2c1.Cl
InChIKey: GIFYTAOEMXTVFS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 199.21, ALogP 1.23, HBA 3, HBD 1, PSA 56.23, QED 0.7
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)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: YNOZKXUJJDQIBV-CEYBZXHZSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 2914.53
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)N[C@@H](C(=O)N(Cc1ccccn1)Cc1ccccn1)c1ccccc1
InChIKey: WROBUHFVFDBMRM-RNNONYDNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 758.92, ALogP 3.55, HBA 8, HBD 4, PSA 165.73, QED 0.14
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: IUTLFZDIWVAHED-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 684.03, ALogP 7.75, HBA 4, HBD 3, PSA 111.73, QED 0.12
Compound (SMILES): CN(C)CCOc1cc(NCc2nc(-c3ccccc3)c[nH]2)ccc1C(=N)N
InChIKey: ITQRHXNRVOUJTK-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.48, ALogP 2.91, HBA 5, HBD 4, PSA 103.05, QED 0.34
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: ARDNBQBYCPXKGU-LDADJPATSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 533.65, ALogP 5.94, HBA 5, HBD 2, PSA 109.77, QED 0.18
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(F)c(-c3ccncc3)c2)C1
InChIKey: QDVVFAZLEFMOHY-CQSZACIVSA-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 310.33, ALogP 2.17, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CN(C(=O)Nc1cccc(Cl)c1)C1CCN(C#N)C1
InChIKey: MSZLDQCXRMELOS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay/Biochemical Fluorescence Intensity Assay: USP30 Biochemical Fluorescence Intensity Kinetic Assay.Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. USP30 CD (Boston Biochem E-582 or 57-517, #64-0057-050 Ubiquigent) 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, 0.0005, 0.001, 0.005, and 0.01 μl/well. Buffer was optimised for optimal temperature, pH, reducing agent, salts, time of incubation, and detergent. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555, Boston Biochem) at a final concentration of 100 nM. Reactions were incubated at room temperature and read every 2 min for 120 min. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 487 nm; λ Emission 535 nm.USP30 Biochemical Fluorescence Intensity IC50 AssayDilution 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; 2 Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 278.74, ALogP 2.36, HBA 3, HBD 1, PSA 59.37, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cc(O)c(O)c(O)c1
InChIKey: PZMFWVDTANZXBU-UHFFFAOYSA-N
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to recombinant human MD2 by SPR analysis
Measurement: Kd = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 285.3, ALogP 2.54, HBA 4, HBD 4, PSA 89.79, QED 0.64
Compound (SMILES): CCN(CC)[C@@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](c7ccccc7)N(CC)CC)[nH]6)ccc5c(=O)c43)c2)[nH]1)c1ccccc1
InChIKey: KVGZMEGPCWHQJL-JTSNZIGCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 931.1, ALogP 10.27, HBA 8, HBD 2, PSA 134.67, QED 0.08
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccccc3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: CINCLPQLCZNZEX-MSVBMEBJSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.55, ALogP 4.14, HBA 5, HBD 1, PSA 81.7, QED 0.4
Compound (SMILES): Nc1nc2cccc(-c3ccccc3)n2n1
InChIKey: LODWETPPHNUHOT-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2Cl)C1=O
InChIKey: BLXCYXQUSIEXTF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.93, ALogP 4.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): O=C(O)CCc1ccc(OC[C@H]2COc3ccc(-c4ccc(Cl)cc4)cc3O2)cc1F
InChIKey: XRMBFDKQBSYKPC-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.87, ALogP 5.38, HBA 4, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): CCCN(CCCCCc1ccc(O)c(OC)c1)[C@H]1CCc2nc(N)sc2C1
InChIKey: PXPHOMJZPNVWMG-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.59, ALogP 4.42, HBA 6, HBD 2, PSA 71.61, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3c4ccccc4C[C@H]3O)nn2)cc1
InChIKey: MEWAZRJLRMEJDV-FYZVQMPESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 663.8, ALogP 3.66, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)o2)cc1
InChIKey: DXJQMVLYVBDLDV-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 428.47, ALogP 5.27, HBA 7, HBD 1, PSA 90.14, QED 0.41
Compound (SMILES): COc1ncnc2c1ncn2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QLBDWOCJERXRAM-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 611.68, ALogP 2.18, HBA 11, HBD 2, PSA 182.68, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: KKMKTORHGQGTAW-JAICSUNTSA-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 = 37412 nM (pChEMBL 4.429999828338623)
Descriptors: MW 3523.08
Compound (SMILES): C=C(c1ccccc1C)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: HKZNZBVXJRGZCF-GKRYNVPLSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.61, ALogP 7.59, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IVVRBAHJTHZPBZ-WSFOOKTCSA-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 673.98, ALogP 9.77, HBA 4, HBD 2, PSA 92.7, QED 0.15
Compound (SMILES): COc1cccc(C2CN(C(=O)CC3CCN(C#N)C3)C2)c1
InChIKey: KIXBWBXOMKSLCW-UHFFFAOYSA-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 299.37, ALogP 1.81, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CCCCNC(=O)c1cc2ccccc2[nH]1
InChIKey: CTDCQQXDSZWWIE-HRAATJIYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 407.52, ALogP 3.12, HBA 5, HBD 3, PSA 96.27, QED 0.52
Compound (SMILES): Cc1noc(C)c1Cn1cc(NC(=O)c2ccc3[nH]ccc3c2)cn1
InChIKey: YTCGMMVFHOHSAW-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.37, ALogP 3.27, HBA 5, HBD 2, PSA 88.74, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)cc1
InChIKey: IJDNMHSXFXCCTB-SFTDATJTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.61, ALogP 2.18, HBA 5, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: NRCRRUYZIFHEBT-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73
Measurement: Ki = 0.318 nM (pChEMBL 9.5)
Descriptors: MW 563.83, ALogP 1.07, HBA 11, HBD 5, PSA 200.59, QED 0.18
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2cccc(CNC(=O)COCCOCCNC(=O)CS(=O)(=O)O)c2)CC1
InChIKey: CONBORMXGLTQFU-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in absence of PRPP by TR-FRET assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 687.82, ALogP 1.59, HBA 9, HBD 4, PSA 193.33, QED 0.09
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(CC(=O)NN)cc2)ccc1O
InChIKey: QWPLWKBEPSFENZ-WEVVVXLNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.37, ALogP 1.59, HBA 5, HBD 4, PSA 113.68, QED 0.28
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3c(C)cc(C4CCN(C5CCOC5)CC4)cc23)c1
InChIKey: XGUXGDLUCJYPNN-VGOKPJQXSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.62, ALogP 5.7, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cc3cc(OC)ccc3[nH]2)cc1
InChIKey: ZYAIUNMZKGHCRV-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.41, ALogP 2.66, HBA 4, HBD 2, PSA 80.42, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc([C@@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: CZRVPWLXPUBTMI-BGYRXZFFSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.67, ALogP 5.19, HBA 8, HBD 2, PSA 109.76, QED 0.33