lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1=C[C@@H](O)[C@@H](O)[C@H](Cl)C1=O
InChIKey: CWWMIHWIAQHISI-ATRFCDNQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Non-competitive inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 190.63, ALogP 0.23, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Cc1nc(SCC(=O)N(C)c2ccccc2)c(C#N)c(C)c1Cl
InChIKey: RMTRDJCQYPWYTO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ PD (unknown origin) (1819 to 2590 residues) incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.86, ALogP 3.98, HBA 4, HBD 0, PSA 56.99, QED 0.79
Compound (SMILES): CO[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: AKDDFJQZKGAQEM-RHBSABBPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.61, ALogP 3.07, HBA 5, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: KWDVVKUGWLQPKD-RDHIYWLCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 517.42
Compound (SMILES): O=C(Cc1ccncc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: ZTBJNQADVKEYEQ-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.37, ALogP 2.13, HBA 5, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(/C=C/C(N)=O)cc1)c1ccccc1
InChIKey: HFYDGYDTYLPINY-YGCRUXFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full-length recombinant ER alpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescent polarization based-competition binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 369.46, ALogP 5.26, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: NTYRAXKJQKLKLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 410.41, ALogP 0.79, HBA 5, HBD 1, PSA 95.48, QED 0.69
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc(-n5cnnn5)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: JTMKYSVFFVHGSE-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.48, ALogP -0.35, HBA 14, HBD 4, PSA 196.94, QED 0.24
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Cl)ccc2n1
InChIKey: FFAIJOWYNOZQMO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.88, ALogP 5.93, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): CC(C)c1cc(-c2ccsc2)cc(N2CCN(C)CC2)n1
InChIKey: OTYGUGGEVVLOCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 301.46, ALogP 3.69, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): N#Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C(=O)O)c4)nc32)cc1
InChIKey: PNZPTDOIEHYRHC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.35, ALogP 1.44, HBA 7, HBD 3, PSA 167.75, QED 0.47
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3c(Cl)ccnc23)cn1
InChIKey: VMJYYMFCJIJUTA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.98, ALogP 4.85, HBA 6, HBD 2, PSA 83.04, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C(C)C)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: QSEABPDFUBQTMR-VPYROQPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 496.62, ALogP 4.88, HBA 8, HBD 2, PSA 92.9, QED 0.32
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2)c1
InChIKey: SFNCMAGSVXCDJW-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 513.55, ALogP 5.34, HBA 6, HBD 2, PSA 105.23, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(Nc3nc(C(F)(F)F)cs3)c2C)cc1
InChIKey: GDRCVWFQJMBFLN-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 690.81, ALogP 6.27, HBA 8, HBD 3, PSA 120.86, QED 0.14
Compound (SMILES): N#Cc1ccc(N(Cc2ccc3c(Br)c(O)ccc3c2)n2cnnc2)cc1
InChIKey: OOIMFMVCQWLBSM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 420.27, ALogP 4.24, HBA 6, HBD 1, PSA 77.97, QED 0.53
Compound (SMILES): Cc1nn(C[C@](C)(O)C(=O)Nc2cnc(C#N)c(C(F)(F)F)c2)c2ccc(F)cc12
InChIKey: XDVHHRCENKTHRA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.35, ALogP 3.16, HBA 6, HBD 2, PSA 103.83, QED 0.63
Compound (SMILES): C#CC(CC)(CC)NC(=O)c1cccnc1NC1CC(F)(F)C1
InChIKey: UATIZTLPJAFMBY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 24 hrs by FLIPR tetra analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 321.37, ALogP 3.21, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): C[C@@H]1NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)CNC3=O
InChIKey: WESXAQBEZGPZAS-FUBVYMCLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length human Pin1 expressed in Escherichia coli assessed as dissociation constant by fluorescence anisotropy binding assay
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2150.45
Compound (SMILES): CCOC(=O)COC(=O)N(C)c1c2c(cc3c1CCC3)CCC2
InChIKey: DXMOIYIXELSGHE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 317.39, ALogP 2.8, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc(N3CCC(=O)NC3=O)cc2)cc1Cl
InChIKey: XSGVJWGNWAQBFH-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 386.84, ALogP 3.42, HBA 3, HBD 3, PSA 90.54, QED 0.75
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(S(N)(=O)=O)c3)c(=O)c2)nc(N)n1
InChIKey: CXSYTHCSTDOFTR-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 = 452.9 nM (pChEMBL 6.340000152587891)
Descriptors: MW 472.53, ALogP 2.43, HBA 8, HBD 2, PSA 157.75, QED 0.45
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: XIVOLEKHEMYRBO-UHFFFAOYSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of human DGK alpha using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.53, ALogP 4.36, HBA 6, HBD 0, PSA 71.62, QED 0.33
Compound (SMILES): Cn1ccc(-c2cc(C(=O)Nc3cc(C(=O)O)cnc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIKey: MLKKBTKDOPHWET-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using Kinase substrate 22 pre-incubated with compound for 10 mins followed by substrate and ATP addition measured after 30 mins by mobility shift assay based caliper reader analysis
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 466.42, ALogP 5.12, HBA 5, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)cnc12
InChIKey: BMWODOZNJBAVPM-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 538.31, ALogP 5.92, HBA 6, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: XXIXFZAUCITSCM-YBEGLDIGSA-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 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccncc2)CC1
InChIKey: OWDZZEHAWJUENW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 499.66, ALogP 4.76, HBA 5, HBD 2, PSA 87.22, QED 0.41
Compound (SMILES): COc1ccc(F)cc1-c1cc(C(=O)C2CCc3ccccc32)c(O)c([N+](=O)[O-])c1
InChIKey: JKCTWHRMXGGCGT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.4, ALogP 5.03, HBA 5, HBD 1, PSA 89.67, QED 0.36
Compound (SMILES): CCC(NC(=O)c1ccc(-c2cncc(Cl)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: PVVZSCXBDJSIBW-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 489.96, ALogP 4.12, HBA 6, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): Nc1nn2c(-c3cccs3)cc(-c3cccs3)nc2c1/N=N/c1ccc(O)cc1
InChIKey: NZWQSGFSIQFATB-WCWDXBQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.51, ALogP 5.89, HBA 9, HBD 2, PSA 101.16, QED 0.36
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccn(Cc3ccccc3)c(=O)c2)n1
InChIKey: WGPJNFARTMSHEZ-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 = 3907 nM (pChEMBL 5.409999847412109)
Descriptors: MW 354.41, ALogP 3.6, HBA 5, HBD 1, PSA 73.8, QED 0.61
Compound (SMILES): NC(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: SAVRLKAEBBYHRT-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 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.33, ALogP 4.71, HBA 6, HBD 1, PSA 91.1, QED 0.41
Compound (SMILES): O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: KTDDZSINHGWEKW-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 450.72, ALogP 2.76, HBA 7, HBD 3, PSA 96.09, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1c[nH]cn1)C2
InChIKey: MIDIPXUWEYWPCP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat CYP17
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 242.32, ALogP 2.77, HBA 2, HBD 1, PSA 37.91, QED 0.9
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCOC(C)C)c(=O)c2cc1F
InChIKey: RZRRHRRUKJHQHE-DTQAZKPQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Displacement of thiazole orange from His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as decrease in fluorescence intensity by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.74, ALogP 6.79, HBA 6, HBD 1, PSA 59.39, QED 0.22
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)CC12CC2
InChIKey: CYLFCGJWGAUJPE-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.57, ALogP 2.74, HBA 8, HBD 2, PSA 113.68, QED 0.57
Compound (SMILES): O=C(NCc1cn2cc(CN3CC(c4ccccn4)C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: GCVHPHAKMZVYKO-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 465.52, ALogP 2.27, HBA 8, HBD 1, PSA 96.9, QED 0.41
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)CCCn1ncc(Br)c1-2
InChIKey: CQNZXVADOZFBKD-UFRBEDTPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 507.4, ALogP 4.47, HBA 5, HBD 2, PSA 58.95, QED 0.55
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIKey: ZYCOUUZOBHDNJN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 460.59, ALogP 5.52, HBA 6, HBD 1, PSA 71.46, QED 0.38
Compound (SMILES): COc1ccccc1-c1csc(N2N=C(C)/C(=C\c3ccc(C(=O)O)cc3)C2=O)n1
InChIKey: JDEHRWMTYWBMHG-GZTJUZNOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 419.46, ALogP 4.32, HBA 6, HBD 1, PSA 92.09, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1
InChIKey: JYGQBLYXXQZCPS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 24160 nM (pChEMBL 4.619999885559082)
Descriptors: MW 408.69, ALogP 6.82, HBA 2, HBD 1, PSA 29.1, QED 0.47
Compound (SMILES): Cc1nnc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: IXSWMXRAIPXMRH-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 342.38, ALogP 0.93, HBA 7, HBD 1, PSA 100.83, QED 0.89
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccc(Cl)cc4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: DEUPFSFFZLCQPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 186.1 nM (pChEMBL 6.730000019073486)
Descriptors: MW 592.49, ALogP 6.12, HBA 9, HBD 4, PSA 134.67, QED 0.17
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(O)cccc12
InChIKey: MNMQAHKGWMLPCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 373.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 300.45, ALogP 4.67, HBA 2, HBD 2, PSA 39.26, QED 0.79
Compound (SMILES): O=C(N[C@H](CS)C(=O)Nc1nc2cc(O)c(O)cc2s1)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIKey: WJKHTZFHZXRXNI-LLVKDONJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-Arg-AMC as substrate by fluorometric analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 497.48, ALogP 3.56, HBA 9, HBD 5, PSA 136.27, QED 0.26
Compound (SMILES): Fc1ccc(CC2CCN(C/C=C\c3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: XDDGXTWISDYJAZ-UPHRSURJSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 349.45, ALogP 4.67, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1ccccc1
InChIKey: MIICEAAZLCPDAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 353.43, ALogP 4.71, HBA 3, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1
InChIKey: CKYZIZADCYQEMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 370.41, ALogP 1.59, HBA 7, HBD 2, PSA 113.68, QED 0.84
Compound (SMILES): COc1cccc(CC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)Cc2nnn[nH]2)c1
InChIKey: AFMDUVFVMUUFKZ-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.41, ALogP 2.74, HBA 5, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): O=S(=O)(c1cccc2c1OCCC2)N1CC(c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: KTFHMSQWYRSVMF-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UVM3
Assay: Inhibition of SLICK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 2.99, HBA 6, HBD 0, PSA 85.53, QED 0.65
Compound (SMILES): CC1(C)CCCC(O)(C(F)(F)F)C1Cc1cccc(F)c1
InChIKey: BUZFDVGJMBLEGQ-UHFFFAOYSA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 304.33, ALogP 4.49, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(F)c(F)c3c(=O)[nH]2)cc1
InChIKey: LGJAZBSCAZODHR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 345.31, ALogP 2.14, HBA 4, HBD 2, PSA 84.08, QED 0.76
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc2c(c1)OCO2
InChIKey: BVKWBSRNZNHGCS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 577.6, ALogP 2.97, HBA 11, HBD 3, PSA 173.85, QED 0.23
Compound (SMILES): CCC(C)n1ccc2c(C(=O)NCc3c4c(c(C)[nH]c3=O)CCCC4)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: HXTUCBQDEKFSDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 537.66, ALogP 5.26, HBA 5, HBD 3, PSA 104.68, QED 0.28
Compound (SMILES): Cc1nc(-c2cc(C#N)c3c(c2)CC2(CCCC2)O3)[se]c1C(=O)O
InChIKey: VJVQNLIXKRUVBZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO measured after 30 mins
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 387.3
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCC(=O)OCc1no[n+]([O-])c1C
InChIKey: FFPRZHBDUMRUEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.56, ALogP 2.31, HBA 10, HBD 1, PSA 137.49, QED 0.31
Compound (SMILES): C[C@H](c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1cc(-c2cc(C#N)ccn2)cc(F)c1=O
InChIKey: UDDRTVZAZBIBBN-HXUWFJFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 524.6, ALogP 4.71, HBA 8, HBD 0, PSA 96.93, QED 0.35
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc2n1
InChIKey: CIICGXXZCWRFQE-UWVJOHFNSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): CCOC(=O)c1nc(NCc2cccc(F)c2)c2c(C)noc2n1
InChIKey: YDXOLAZEKHRUDP-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.32, ALogP 2.85, HBA 7, HBD 1, PSA 90.14, QED 0.72
Compound (SMILES): CC(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: ROPVDBWPZAWUNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 10221 nM (pChEMBL 4.989999771118164)
Descriptors: MW 324.39, ALogP 2.38, HBA 4, HBD 3, PSA 89.7, QED 0.69
Compound (SMILES): C=C(Cl)C(=O)NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(CO)c12
InChIKey: OVIHDIFRRBKOFL-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of His-tagged TEAD1 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.78, ALogP 3.18, HBA 6, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): CCCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: WSXRJELNJIKQMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 108.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.56, ALogP 3.8, HBA 7, HBD 2, PSA 101.8, QED 0.54
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CXRDTOPRYXCMRJ-GDNBJRDFSA-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 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2ncccc2C(F)(F)F)c1
InChIKey: CXWIZISXDRGDRF-VMPITWQZSA-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 344.31, ALogP 2.95, HBA 5, HBD 0, PSA 69.15, QED 0.85
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ccc(C#N)cn3)cc2)cc1N(C)C
InChIKey: PJGRVKUGIDBUEG-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 2768 nM (pChEMBL 5.559999942779541)
Descriptors: MW 464.6, ALogP 4.7, HBA 7, HBD 3, PSA 110.15, QED 0.42
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2cccc(C3(C(=O)O)CC3)c2)cc1
InChIKey: VRHXHXSLFCJVNR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 537.53, ALogP 7.73, HBA 5, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CCC(c2ccccc2)C1
InChIKey: YVUGRSDTNXBWNT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 582.13, ALogP 4.24, HBA 7, HBD 5, PSA 131.51, QED 0.16
Compound (SMILES): CC[P@@](C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)nc3)c2n1
InChIKey: AKQUDLWSSHHWTM-SSEXGKCCSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-Blue hTLR7 cells assessed as activation of NF-kappaB incubated for 20 hrs by SEAP reporter gene based quanti-blue reagent spectrophotometric analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.45, ALogP 0.54, HBA 9, HBD 2, PSA 126.03, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2ccccc2)nc2cc(O)c(O)c(O)c2c1=O
InChIKey: FOCDZSKFLONADN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.4, ALogP 2.1, HBA 7, HBD 4, PSA 124.68, QED 0.51
Compound (SMILES): Cn1ccc(CNc2nc(N)nc3cc(-c4cc[nH]n4)ccc23)n1
InChIKey: CQCCWHOVLLBKPH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 320.36, ALogP 1.95, HBA 7, HBD 3, PSA 110.33, QED 0.53
Compound (SMILES): Cc1cccc(F)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CCC1
InChIKey: FWUHPICZVGESMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.59, ALogP 4.78, HBA 7, HBD 3, PSA 85.42, QED 0.42
Compound (SMILES): C[C@H](OP(=O)(O)O)[C@H]1NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
InChIKey: DUXZCIKSLVJXQJ-UDLURZPGSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 922.93, ALogP -0.61, HBA 11, HBD 9, PSA 316.2, QED 0.11
Compound (SMILES): Cc1cccc(CC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)Cc2nnn[nH]2)c1
InChIKey: BRETYRXSLHIQPL-KRWDZBQOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.41, ALogP 3.04, HBA 4, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): CCCCc1cccc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)c1
InChIKey: NLLPXTDFEQSFOI-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.49, ALogP 5.05, HBA 4, HBD 2, PSA 94.99, QED 0.4
Compound (SMILES): CCc1c(-c2cccc(F)c2)c(C(C)C)nn(CC(=O)Nc2ncncc2F)c1=O
InChIKey: KUQDOEJQRUDXCW-UHFFFAOYSA-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 measured after 1 hrs by ELISA assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.43, ALogP 3.3, HBA 6, HBD 1, PSA 89.77, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC(N)=O)c1ccc(C(F)(F)F)nc1
InChIKey: MTKBTTUHIBRUCK-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 562.38, ALogP 5.78, HBA 5, HBD 2, PSA 102.9, QED 0.3
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)s1)NO
InChIKey: CPJURHDGOWYMTO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 415.44, ALogP 4.01, HBA 5, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)Oc1ccccc1
InChIKey: TWJBHNZGYXQYGH-HSZRJFAPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 413.48, ALogP 4.18, HBA 3, HBD 3, PSA 83.22, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5ccc(Br)cc5)n4)CC3)cc2c1
InChIKey: UXWNPWSLYCGFLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 585.48, ALogP 4.6, HBA 7, HBD 3, PSA 129.31, QED 0.29
Compound (SMILES): O=C(NC1(c2ccc(F)cc2)COC1)C1CC12CCc1ccccc12
InChIKey: GEJYZHSOUJPGMG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 337.39, ALogP 3.07, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): C[C@](O)(Cn1cnc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: KKVTUUMVGVLXKB-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 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 372.79, ALogP 3.09, HBA 5, HBD 2, PSA 90.94, QED 0.74
Compound (SMILES): CC(c1ccccc1)n1cc(-c2c(F)ccc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: XBGGTJBZHPMJNZ-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.35, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): C[C@](O)(CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XLTPDLMRLFAGHJ-IBGZPJMESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.34, ALogP 2.5, HBA 5, HBD 2, PSA 110.5, QED 0.74
Compound (SMILES): Cc1c(N2CCc3cnc(Nc4ccc5c(c4)CCOC5)nc3C2)cnc2c1NCCO2
InChIKey: HQPJGLFPROVJRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells preincubated for 15 mins followed by MBP and ATP addition measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.51, ALogP 3.36, HBA 8, HBD 2, PSA 84.43, QED 0.65
Compound (SMILES): CNc1cc(-c2cnc3n([C@H]4CCOC4)cccc2-3)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: VNSQWAVHWLFDFU-DCPHZVHLSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as IL-12 induced p-STAT4 level incubated for 30 mins
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 461.53, ALogP 2.61, HBA 9, HBD 2, PSA 107.6, QED 0.45
Compound (SMILES): COc1cccc(-c2nc(Cn3cncn3)ccc2OC(F)F)c1
InChIKey: YWIRERSFOUEBAT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.31, ALogP 3, HBA 6, HBD 0, PSA 62.06, QED 0.69
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCCC3)nc2N1C1CCCC1
InChIKey: NLLBMFZASOCLIF-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.68, ALogP 3.72, HBA 8, HBD 1, PSA 94.14, QED 0.58
Compound (SMILES): Nc1ccc2cc(OCCCc3cn(CCCOc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: DNWRDLFGHOYTKT-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.55, ALogP 4.02, HBA 9, HBD 2, PSA 126.99, QED 0.29
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: FOKMEBMJOQIKNH-ZDXOVATRSA-N
Target: Protein arginine N-methyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2P2
Assay: Inhibition of human recombinant PRMT9 using biotinylated SF3B2(500 to 519 residues) as substrate and SAM as cosubstrate pre-incubated with compound for 30 mins followed by substrate addition measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 594.59, ALogP -0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)C(C)C)c23)c1
InChIKey: CGEXHLHDHYIOQN-HXUWFJFHSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.52, ALogP 5.11, HBA 6, HBD 3, PSA 100.28, QED 0.33
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccccc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: NRFZOEHKEBDYGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 165.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 396.44, ALogP 3.51, HBA 4, HBD 1, PSA 87.15, QED 0.76
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: RMCNRISJODHPNN-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.41, ALogP 2.18, HBA 8, HBD 1, PSA 99.28, QED 0.85
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccc4)n3)nc2)o1
InChIKey: SHHICSIFCSRFEB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 355.31, ALogP 2.77, HBA 8, HBD 0, PSA 95.41, QED 0.54
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3nc(C)sc3n1)n2Cc1ccccc1
InChIKey: RMUJKYXKGUURTR-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 421.49, ALogP 1.96, HBA 9, HBD 1, PSA 102.87, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CN5CCOCC5)cc4)c(F)c3)c2cc1OC
InChIKey: HEAZQWASILFYRR-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 532.57, ALogP 5.66, HBA 7, HBD 2, PSA 94.18, QED 0.3