lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: LCHKDHHPUMGCTM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.95, ALogP 4.37, HBA 7, HBD 0, PSA 82.15, QED 0.39
Compound (SMILES): C#CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: FZPAVYFWIIJDHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.55, ALogP 5.4, HBA 7, HBD 2, PSA 123.72, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(-c2nc(C(=O)Nc3cc4c(cc3N3CCC(CO)CC3)OC(C)(C)C4)co2)ccn1
InChIKey: ZPWGUPVNVRCMGN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.58, ALogP 3.87, HBA 8, HBD 3, PSA 129.82, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: JNPMMVXVDFOMJD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of Sirtuin-1 (unknown origin) incubated for 30 mins by luminogenic SIRT-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 331.38, ALogP 4.58, HBA 2, HBD 3, PSA 70.23, QED 0.65
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SGHYHYGWMPQFFB-QMCAAQAGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase incubated for 30 mins in presence of relaxed plasmid DNA by supercoiling based gel electrophoresis analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 600.07, ALogP 2.83, HBA 12, HBD 2, PSA 151.38, QED 0.26
Compound (SMILES): CNc1nc(Cl)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: AXLBLGXKUIWSNY-CIQYLNAISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.82, ALogP 1.75, HBA 9, HBD 3, PSA 109.23, QED 0.6
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cc(F)c(-c5nc6c(C(N)=O)cccc6[nH]5)c(F)c4)n3)cc2nn1C
InChIKey: UEEAPWCOJZPFBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 539.55, ALogP 5.1, HBA 8, HBD 3, PSA 130.64, QED 0.27
Compound (SMILES): Cc1noc(C)c1COc1ccc(Cl)cc1C(=O)NCc1ccccc1
InChIKey: OUMZLWWILNNBSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 4.45, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(OCCCCCCCCn4cc(CCN5CCC(NC(=O)c6n[nH]cc6NC(=O)c6c(Cl)cccc6Cl)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: KQYIIOGMBKKCCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 861.79, ALogP 4.82, HBA 12, HBD 4, PSA 213.61, QED 0.08
Compound (SMILES): O=C1c2nc3ccc(CCN4CCOCC4)cc3c(=O)n2C2C=CC(F)=CC12
InChIKey: BRQGUFLCBNFCHE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.41, ALogP 2.05, HBA 6, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C)ccn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: YJTZVLVAYWKODG-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 446.48, ALogP 2.23, HBA 11, HBD 3, PSA 144.66, QED 0.39
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccc1
InChIKey: NMHYYBVAUKWETK-INMHGKMJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 382.42, ALogP 1.98, HBA 5, HBD 3, PSA 125.62, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIKey: KOJXTUCOTOBKJL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 34.58 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.43, ALogP 1.93, HBA 5, HBD 3, PSA 119.83, QED 0.71
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(OC)c2F)s1
InChIKey: IJIIVZHUUBRBQR-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.4, ALogP 3.32, HBA 7, HBD 1, PSA 86.23, QED 0.74
Compound (SMILES): CCOc1ccn(-c2cccc(F)c2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: BQYUVWYIJYKDBC-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 695.75, ALogP 7.06, HBA 10, HBD 1, PSA 107.81, QED 0.16
Compound (SMILES): CONC(=O)c1cccc(C(=O)O)n1
InChIKey: FTDKHRWQIXFACU-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 196.16, ALogP 0.07, HBA 4, HBD 2, PSA 88.52, QED 0.67
Compound (SMILES): CCCCCOc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WLFXSWINOQOCKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 341.5, ALogP 4.95, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2C[C@H](c3ccc(Cl)cc3)CC2=O)C2(CCCC2)C1
InChIKey: KYTNGDBSGLPDPS-NIQGLAOKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 515.14, ALogP 5.79, HBA 3, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cscc23)c(O)c1
InChIKey: ZDOGVFLVWMQBTD-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by nigericin addition measured after 30 mins by ELISA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.48, ALogP 3.88, HBA 6, HBD 2, PSA 61.28, QED 0.75
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3cccnn3)CC2)cc1Cl
InChIKey: ZFDCNJSVTLALHX-HDJSIYSDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 60.79 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.81, ALogP 3.12, HBA 5, HBD 1, PSA 87.9, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)nc1
InChIKey: QXQVZTZWBBZTHB-QGZVFWFLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 937.6 nM (pChEMBL 6.03000020980835)
Descriptors: MW 453.52, ALogP 2.92, HBA 6, HBD 3, PSA 126.65, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC[C@H](O)CO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC[C@H](O)CO)cc3Cl)ncnc12
InChIKey: BOHITRLPZRFUBM-YATWDLPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 33.86 nM (pChEMBL 7.46999979019165)
Descriptors: MW 955.9, ALogP 8.07, HBA 14, HBD 6, PSA 215.26, QED 0.04
Compound (SMILES): NNC(=O)CNc1ncnc2sc3c(c12)CCCC3
InChIKey: OSBFRMFWWRQAEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 277.35, ALogP 0.97, HBA 6, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCCCC)c3CN1CC2
InChIKey: SLCUTXIBPDBQJC-DEOSSOPVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 453.62, ALogP 6.28, HBA 5, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ncccc3Cl)c(C)nc12
InChIKey: SVPLAKUMFGQYAY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.76, ALogP 4.77, HBA 7, HBD 2, PSA 110, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHXQYXQWZSIREQ-KSIOIDCCSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1712.01
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(N5CCOCC5)cc4)nn23)cc1OC
InChIKey: ZLQWHCFHFWYZIN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.51, ALogP 3.5, HBA 8, HBD 1, PSA 90.22, QED 0.47
Compound (SMILES): O=C(Nc1cn2cc(-c3cccc(F)c3OCCF)ccc2n1)[C@@H]1C[C@@H]1F
InChIKey: SCMGXPZOIIMCEH-HIFRSBDPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of His-tagged recombinant human c-Abl/ABL measured after 30 mins by ADP-GloTM assay
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 375.35, ALogP 3.79, HBA 4, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): O=C(O)[C@@H]1CCN(Cc2cnc3c(N4CCc5c(-c6ccccc6)cccc54)ncnc3c2)C1
InChIKey: ZAKDQWYTRRNVLY-HXUWFJFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.53, ALogP 4.29, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): COC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OC)c1Cl
InChIKey: RSSHBFUSENOMFR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 382.68, ALogP 1.58, HBA 6, HBD 2, PSA 110.8, QED 0.59
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3cccc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UTCXQOJAELJBIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 567.45, ALogP 5.14, HBA 5, HBD 2, PSA 101.45, QED 0.34
Compound (SMILES): CN(C)c1cc(Cl)c(/N=N/c2c(Cl)cc(/C=C/C(=O)Nc3ccccc3N)cc2Cl)c(Cl)c1
InChIKey: PVKMPODTVXGHOZ-XCSIPZCGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.25, ALogP 8.02, HBA 5, HBD 2, PSA 83.08, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)NC#N)CCC3)c(F)c2)c1
InChIKey: DJONDDPYRHMQEM-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.38, ALogP 3.66, HBA 4, HBD 2, PSA 91.22, QED 0.6
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(C(C)(C)F)n3)c(=O)c2)nc(N)n1
InChIKey: XUYQDVCGAIZZAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 454.51, ALogP 4.38, HBA 7, HBD 1, PSA 110.48, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: QUQMUAAJRFGNQT-NTUHNPAUSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.34, ALogP 5.45, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCNCC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: RFWOLBGSZCRRGA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.52, ALogP 4.73, HBA 3, HBD 2, PSA 71.92, QED 0.5
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ccccc1OC(F)(F)F
InChIKey: RBOVPHNKKHUJMC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 556.3, ALogP 6.06, HBA 6, HBD 2, PSA 93.45, QED 0.29
Compound (SMILES): CCCCC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC)c3)nn2)s1
InChIKey: YJMHVRVQEYTFBJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.61, ALogP 4.21, HBA 8, HBD 2, PSA 118.99, QED 0.35
Compound (SMILES): C[C@](O)(Cn1cc2c(F)cccc2n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GNKRCWCBKCBEPG-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.34, ALogP 3.46, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: CYQLJHVSXRHKFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.5, ALogP 6.04, HBA 5, HBD 2, PSA 80.05, QED 0.37
Compound (SMILES): O=C1CCC(c2cccc(OCc3ccc(CN4CCOCC4)cc3)c2)C(=O)N1
InChIKey: KXEXROVTOHCVHU-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 2.62, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): CC1(C)CCC[C@](O)(C(F)(F)F)[C@H]1Cc1ccc(F)cc1
InChIKey: XAUSPLMRLISGMX-DZGCQCFKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 304.33, ALogP 4.49, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)sc5c4)n3)nc2)CC1
InChIKey: CWGKHYILSMYODL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 463.59, ALogP 4.48, HBA 8, HBD 1, PSA 70.07, QED 0.45
Compound (SMILES): COCCOCCn1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21
InChIKey: OLCVVYVKLHVGCC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 385.45, ALogP 3.31, HBA 7, HBD 1, PSA 97.37, QED 0.6
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1)c1ccc(F)cc1
InChIKey: VCQLKSWRPZNCDC-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 352.37, ALogP 2.56, HBA 3, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): Cc1c(Cl)cc(OC[C@H]2C[C@@H]2c2ccccn2)nc1NCc1cnn(C)c1
InChIKey: OOZSMLJKZSPIOG-CVEARBPZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 383.88, ALogP 3.97, HBA 6, HBD 1, PSA 64.86, QED 0.67
Compound (SMILES): O=C(NCc1cn2cc(CN[C@@H]3C[C@H]3C(F)(F)F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: WPIGLMABLXVTJT-HZPDHXFCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 456.43, ALogP 2.31, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5csc6ccccc56)C4)ncnc3n2)cc1F
InChIKey: HWTYDHVEVWPEJE-SFHVURJKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 500.6, ALogP 5.01, HBA 7, HBD 1, PSA 75.94, QED 0.37
Compound (SMILES): c1cc(-c2cn(Cc3cn4cc(CNCC5CCCCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: AXHNJLYUBAFBQY-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 440.56, ALogP 4.19, HBA 7, HBD 2, PSA 88.72, QED 0.4
Compound (SMILES): Cc1ccnc(-c2nc(Nc3ccc4ocnc4c3)c3ccccc3n2)c1
InChIKey: USNPUXGJTMKOJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Binding affinity to PKD1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 353.39, ALogP 4.89, HBA 6, HBD 1, PSA 76.73, QED 0.5
Compound (SMILES): CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(Cl)c3)cc2)C1=O
InChIKey: YQXJESQAJQECBB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to human CYP1A1 assessed as inhibition of conversion of 7-ethoicyresorufin into fluorescent resorufin by measuring inhibition constant preincubated for 5 mins followed by NADH addition measured every minute for 15 mins by EROD assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 422.93, ALogP 4.54, HBA 4, HBD 0, PSA 66.92, QED 0.46
Compound (SMILES): CC1C2=C(CCCC2=O)Nc2cc([N+](=O)[O-])ccc2N1C(=O)CCl
InChIKey: FOBNQZDIGLBSMH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.77, ALogP 2.99, HBA 5, HBD 1, PSA 92.55, QED 0.5
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CCC[C@@H](Cn3c(-c4cc(C)c(=O)n(C)c4)nc4ccccc43)C2)CC1
InChIKey: UAGQCFLGKFVLSJ-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 489.62, ALogP 3.21, HBA 6, HBD 0, PSA 80.44, QED 0.56
Compound (SMILES): NCc1ccc2nc(CNC(=O)c3cccc4[nH]ncc34)cn2c1
InChIKey: YYUOLCUREQVQFQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 320.36, ALogP 1.6, HBA 5, HBD 3, PSA 101.1, QED 0.53
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccccc3OC)c(C)oc2cc1OC(=O)N(C)C
InChIKey: KLEMTZCAYVJNFV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 395.46, ALogP 4.79, HBA 5, HBD 0, PSA 68.98, QED 0.62
Compound (SMILES): CC(C)c1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: RTHJMMOQZHAKDU-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.58, ALogP 3.27, HBA 8, HBD 2, PSA 139.72, QED 0.5
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCc4c(-c5ccccc5)no[n+]4[O-])c4ncnc(N)c34)ccc2o1
InChIKey: ADDMBJZNTUSTIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 13.26 nM (pChEMBL 7.880000114440918)
Descriptors: MW 527.5, ALogP 2.61, HBA 13, HBD 2, PSA 200.94, QED 0.22
Compound (SMILES): O=c1[nH]c(-c2ccc(OCCF)cc2)nc2ccccc12
InChIKey: GZRSWAKQCMDQFQ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) by EROD assay
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 284.29, ALogP 2.94, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(F)cc3)c2)cc1
InChIKey: NSYLJLQFXCJXGO-IZZDOVSWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.43, ALogP 4.83, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: RWUAJNWQCLQAAA-DHDCSXOGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): COc1cc2c(Cc3ccc(N(C)S(N)(=O)=O)cc3)n[nH]c(=O)c2cc1OC
InChIKey: ZYGDQELCLBEKKS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 404.45, ALogP 1.17, HBA 6, HBD 2, PSA 127.61, QED 0.63
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC.[Na+]
InChIKey: ZVKOBPGDYHAWNZ-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.33, ALogP 4.42, HBA 5, HBD 1, PSA 64.99, QED 0.82
Compound (SMILES): CCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)CCl)cc1
InChIKey: KBRXYMSMHKLIGI-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.87, ALogP 3.32, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OCC(=O)N3C)n1
InChIKey: GBFNFOMVWVMSOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.41, ALogP 2.67, HBA 7, HBD 1, PSA 102.24, QED 0.71
Compound (SMILES): COc1ccncc1S(=O)(=O)/C=C/c1ccccc1C(F)(F)F
InChIKey: WNYGCYOUZXCJBI-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 343.33, ALogP 3.55, HBA 4, HBD 0, PSA 56.26, QED 0.85
Compound (SMILES): COC(=O)CN1CCC([C@@H](C)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c(C)c2)CC1
InChIKey: MHGPRWSOWYEIGO-LJQANCHMSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.62, ALogP 3.11, HBA 6, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CC#CC(=O)NCc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: XQUIRMCMACGABG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 493.65, ALogP 3.25, HBA 7, HBD 2, PSA 78.96, QED 0.39
Compound (SMILES): O=C1CCCC=C1CCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: GIIZXIOPWPQLLJ-JOCBIADPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 325.45, ALogP 1.45, HBA 5, HBD 4, PSA 89.79, QED 0.48
Compound (SMILES): CC(=O)NCCc1c(C(O)c2ccccc2)[nH]c2ccccc12
InChIKey: ZOLPTHUAMQXYIH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 308.38, ALogP 2.93, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@H](Nc3ccc(-c4n[nH]c(C(F)F)n4)c(C)n3)C2)c(F)cn1
InChIKey: GWYNXNIYWXAMRO-YPMHNXCESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 475.48, ALogP 3.47, HBA 7, HBD 2, PSA 108.92, QED 0.54
Compound (SMILES): [O-][n+]1cc(O)cc(CCCc2ccc(Cl)c3ccccc23)c1
InChIKey: AEDVULKXEFRMKL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 313.78, ALogP 4.01, HBA 2, HBD 1, PSA 47.17, QED 0.58
Compound (SMILES): COc1cccc(S(=O)(=O)/C=C/c2ncccc2C(F)(F)F)n1
InChIKey: WJUVFVAUYGPWPQ-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 344.31, ALogP 2.95, HBA 5, HBD 0, PSA 69.15, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C[C@H](C)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: GJJMAZZBQODLEO-NSHDSACASA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.51, ALogP 3.13, HBA 9, HBD 2, PSA 136.31, QED 0.49
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(C3CC3)cc3cccnc23)cn1
InChIKey: ZXZVSEDQEUIUHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 446.6, ALogP 5.08, HBA 6, HBD 2, PSA 83.04, QED 0.43
Compound (SMILES): CC(C)c1ccc(-n2ncc3c(C(=O)NCCN4CCN(C)CC4)cc(-c4ccccc4)nc32)cc1
InChIKey: VSYVPXWQCGKYBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 3993 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.63, ALogP 4.19, HBA 6, HBD 1, PSA 66.29, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)cc1C#N
InChIKey: VRGCCZKLCYARQU-QGZVFWFLSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 440.57, ALogP 3.13, HBA 5, HBD 2, PSA 102.3, QED 0.72
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(Cl)s2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: YNEIEJWJOCHOPA-SERUURIWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 837.43, ALogP 7.59, HBA 12, HBD 0, PSA 114.46, QED 0.09
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3c2)nnn1C
InChIKey: OXEXTHWXUSUIAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 413.53, ALogP 4.29, HBA 7, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: DVKAMIJVSYXAQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 assessed as fluorescent metabolites by CYP450 inhibition assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 760.38, ALogP 8.53, HBA 11, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(CCC(=O)O)nc3ccccc3c2=O)cc1
InChIKey: YJJSYHADCHJYBS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 395.42, ALogP 1.74, HBA 6, HBD 2, PSA 110.52, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2ccc3cn[nH]c3c2)c1=O
InChIKey: LTAIWNRTHWMZHE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 0.36, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: UPCWGTJPYHDONE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7843 nM (pChEMBL 5.110000133514404)
Descriptors: MW 518.42, ALogP 4.54, HBA 4, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@@H](C)CO)c23)c1
InChIKey: JAMLTCRXUQOWMS-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.47, ALogP 4.47, HBA 6, HBD 3, PSA 100.28, QED 0.39
Compound (SMILES): CCCN(CCc1ccc(OC)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: LSGFJABOBVDNRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 5.74, HBA 4, HBD 0, PSA 30.93, QED 0.37
Compound (SMILES): Nc1ncc(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1
InChIKey: VRLWAVVAMANIIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 391.38, ALogP 1.49, HBA 9, HBD 1, PSA 112.17, QED 0.83
Compound (SMILES): CC(C)c1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: JYOKBBBDRJDUQF-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.67, ALogP 4.06, HBA 8, HBD 3, PSA 117.65, QED 0.45
Compound (SMILES): Cn1cc(Nc2nccc(-c3cnn(CCC#N)c3)n2)cn1
InChIKey: WRNMFQOZYLNHJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 294.32, ALogP 1.73, HBA 8, HBD 1, PSA 97.24, QED 0.77
Compound (SMILES): O[C@H]1CCN(Cc2cnc3c(N4CCc5c(-c6ccccc6)cccc54)ncnc3c2)C1
InChIKey: SBEBKMMVRGBXCV-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 423.52, ALogP 3.95, HBA 6, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: PEXDJIDVENUCPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 534.33, ALogP 6.76, HBA 6, HBD 2, PSA 89.03, QED 0.28
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Cl)c1-2
InChIKey: OSBSCHBNGYCXFG-LWHGMNCYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.93, ALogP 3.81, HBA 6, HBD 2, PSA 68.18, QED 0.62
Compound (SMILES): Cc1ccnc(N2CCN(CCCc3nc4ccccc4s3)CC2)c1
InChIKey: AKCNULBSNJJBDL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 352.51, ALogP 3.75, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): CCOc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: AUPQCDZQEXHWDC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse LRRK2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 502.57, ALogP 3.71, HBA 9, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): O=C(O)c1cccc(C(O)P(=O)(O)O)n1
InChIKey: BMLFSBIYIPWZDN-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin) by spectroscopic analysis
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 233.12, ALogP -0.05, HBA 4, HBD 4, PSA 127.95, QED 0.54
Compound (SMILES): CC(c1ccccc1)n1cc(-c2ccccc2)c(=O)[nH]c1=O
InChIKey: HYELNOWBQWPEBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 292.34, ALogP 2.81, HBA 3, HBD 1, PSA 54.86, QED 0.81
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1cccc(F)c1
InChIKey: LWRXOAOGWKVAIH-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.32, ALogP 3.34, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc(-c4ccncn4)cc3)ccc2[nH]1
InChIKey: XLGJIPFUTKHAMW-INIZCTEOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.5, ALogP 4.26, HBA 5, HBD 2, PSA 86.8, QED 0.51
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cccc(Cl)n3)cc2c1
InChIKey: OOCHYMUKQFBGJE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.8, ALogP 3.72, HBA 5, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@H](Nc3ccc(-c4nc(C(F)(F)F)n(C)n4)c(C)n3)C2)c(F)cn1
InChIKey: ULQWRELSYOPZMD-OCCSQVGLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 507.49, ALogP 3.56, HBA 8, HBD 1, PSA 98.06, QED 0.51
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CC(OC)C4)cc3)n2)cc1OCC1CC1
InChIKey: BSQAXYGSJWICGL-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.56, ALogP 2.98, HBA 8, HBD 1, PSA 116.02, QED 0.42
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-c2cncnc2)nn1
InChIKey: LVKQZLWMIFVVMN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 32280 nM (pChEMBL 4.489999771118164)
Descriptors: MW 357.28, ALogP 2.16, HBA 6, HBD 2, PSA 117.96, QED 0.73