lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1OCCN1CCC(C)CC1
InChIKey: WACPZLYNUGHUAM-VMPITWQZSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 477.6, ALogP 5.59, HBA 6, HBD 1, PSA 68.23, QED 0.39
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC[C@H]6CC[C@](C)(O)CC6)c(Cl)c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: FIZCAKIZMHKRLU-OPOGQNKXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-xL expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1027.13
Compound (SMILES): CCOc1ccccc1S(=O)(=O)N1CC(c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: MJVGZACAADGCBZ-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 403.44, ALogP 3.06, HBA 6, HBD 0, PSA 85.53, QED 0.63
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(C(C)(C)O)cn2)nc(S(C)(=O)=O)c1
InChIKey: HXQVZOBVKQEION-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (561 to 860 residues) (unknown origin) by HTRF assay
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 471.54, ALogP 2.88, HBA 9, HBD 3, PSA 143.4, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)C2(NCCCn3ccnc3)CCCC2)cc1OC
InChIKey: WDXHJZKKBLAFLI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of N-terminal his6-tagged human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-AMC as substrate incubated for 60 mins in presence of pyroglutamyl peptidase
Measurement: IC50 = 14190 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.47, ALogP 2.83, HBA 6, HBD 2, PSA 77.41, QED 0.66
Compound (SMILES): CC1(C)CC(O)(C(=O)N2CC3(CC3)C[C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)COC(F)(F)F)C1
InChIKey: NMYPUIWPZPTQLW-KKUMJFAQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 503.52, ALogP 1.04, HBA 6, HBD 3, PSA 125.04, QED 0.45
Compound (SMILES): CN(C)CCNC(=O)Cc1ccc(-c2ccc3ncn(-c4cccc(NS(C)(=O)=O)c4)c3c2)cc1
InChIKey: DZHDSOXVAVSOIE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 491.62, ALogP 3.28, HBA 6, HBD 2, PSA 96.33, QED 0.37
Compound (SMILES): CCc1cc(OCCc2ccc[n+]([O-])c2)ccc1Cl
InChIKey: NAMFYSYGSRGACK-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 inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 277.75, ALogP 3.16, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: MWODWUTVASOFEU-XOBPEWDSSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as dissociation constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 957.87
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1Cc2ccccc2C1
InChIKey: MDAJQCKPXONTKY-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 281.31, ALogP 2.61, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)c3cc[nH]c3c2)cc1
InChIKey: VJDGPTRYCVXDQS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.45, ALogP 3.89, HBA 4, HBD 4, PSA 103.45, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3=C[C@H]4CNC[C@@H]4C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: STFZGVYZMIBXTL-UIOOFZCWSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 499.53, ALogP 7.51, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4c(N(C)C)cccc34)cc2)CC1
InChIKey: LEWOHKFPAVVDEJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.55, ALogP 4.95, HBA 5, HBD 1, PSA 34.64, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)Nc2ccc(B(O)O)cc2)cc1
InChIKey: CAJDRYXWRXLULL-SFHVURJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.35
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnc(C5CC5)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: ANBGYPQYNYZOCK-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 497.56, ALogP 4.27, HBA 9, HBD 4, PSA 138.09, QED 0.28
Compound (SMILES): O=C(NCc1cn2cc(CN3CCCCC3)ccc2n1)c1cc(=O)c2ccccc2o1
InChIKey: TUFPKMAIKQJRHA-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 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 416.48, ALogP 3.36, HBA 6, HBD 1, PSA 79.85, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(NC(C)=O)cc3)nc(Oc3c(Cl)cccc3C(F)(F)F)n2)cc1
InChIKey: OCWLVYOLBJNQRN-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 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 529.91, ALogP 6.71, HBA 7, HBD 2, PSA 98.26, QED 0.27
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCN(C)CC2)C1
InChIKey: SVQUCCGWWXMXEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 415.53, ALogP 3.65, HBA 4, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CCCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: FIBCANQMNSDCGQ-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.66, ALogP 5.45, HBA 7, HBD 1, PSA 113.6, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YEYKXBYFHNTEPF-VNPODFCCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTSR1 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 818.98, ALogP -1.98, HBA 11, HBD 11, PSA 358.29, QED 0.02
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: UPQYWBXQXMFFFJ-UFYCRDLUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.56, ALogP 3.25, HBA 5, HBD 2, PSA 100.73, QED 0.67
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3cccc(C(N)=O)c3)c(=O)c2cc1OC
InChIKey: WYJPEPDUVRJMPD-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 2.73, HBA 6, HBD 1, PSA 103.86, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BRCVWXPHWLJUIS-UYAXBUCQSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1689.92
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NCCO)CC1
InChIKey: WDIOFTRCNILKDA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 537.06, ALogP 4.77, HBA 6, HBD 2, PSA 80.26, QED 0.43
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCCOCC)c3CN1CC2
InChIKey: RMKVCRINIVDQQR-FQEVSTJZSA-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 492.41, ALogP 4.72, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): Cc1cccc(C(=O)N2Cc3c[nH]c(=O)c4c(C)cc(n34)-c3cc(CS(C)(=O)=O)ccc32)c1
InChIKey: CQXQRTHFNZSVQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.54, ALogP 3.62, HBA 5, HBD 1, PSA 91.72, QED 0.5
Compound (SMILES): CNc1nc(=O)n(-c2ccccc2Cl)c2cc(C(F)(F)F)sc12
InChIKey: ADIBUTKEQPBIFP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.76, ALogP 4.16, HBA 5, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CC(C)[C@H](O)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: KAUITHCNCVKECM-RPCJCACASA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.49, ALogP 3.08, HBA 8, HBD 2, PSA 98.66, QED 0.67
Compound (SMILES): COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: LEMFQVFNSOYRPF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 516.58, ALogP 4.45, HBA 8, HBD 1, PSA 99.88, QED 0.36
Compound (SMILES): C[C@](O)(Cn1nc2ccc(F)cc2n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BXGNNOXMNCRUDQ-KRWDZBQOSA-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 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 407.33, ALogP 2.85, HBA 6, HBD 2, PSA 103.83, QED 0.65
Compound (SMILES): N#Cc1ccc2cc1COCCOc1ccccc1[C@@H](CO)Nc1nc(ncc1-c1cn[nH]c1)N2
InChIKey: CHGGYKHBYSYRSV-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 469.51, ALogP 3.54, HBA 9, HBD 4, PSA 141, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC
InChIKey: WVPHVSOHDAESMT-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 594.63, ALogP 6.37, HBA 7, HBD 1, PSA 76.16, QED 0.25
Compound (SMILES): O=C(Nc1cccc(OP(=O)(O)O)c1)c1ccc(NCc2ccc(F)cc2)c(CC2CCCCC2)c1
InChIKey: HTYRSUQXOABGFD-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.52, ALogP 6.28, HBA 4, HBD 4, PSA 107.89, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N[C@H]3CC[C@@H](C(=O)O)CC3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: MEYJHYROVIWPOC-GASCZTMLSA-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 = 381.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.36, ALogP 5.7, HBA 7, HBD 2, PSA 106.46, QED 0.44
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCCc2ccccc2)nc(Nc2ccccc2Cl)n1
InChIKey: JFYTYQLVLQNQAE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.07, ALogP 3.66, HBA 8, HBD 6, PSA 136.12, QED 0.13
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(Cl)c2)C(C)(C)C1
InChIKey: VHAXDIGWSKDFNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 166.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 425.96, ALogP 4.43, HBA 4, HBD 3, PSA 73.05, QED 0.56
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N[C@H]4CC[C@@H](C(=O)O)CC4)nn23)cc1OC
InChIKey: QCGMQWRUBUGYHC-OTVXOJSOSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.46, ALogP 2.79, HBA 7, HBD 2, PSA 115.05, QED 0.63
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc(C(N)=O)nc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: GPSBYNMHTRVBKZ-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 495.92, ALogP 2.76, HBA 8, HBD 2, PSA 149.33, QED 0.46
Compound (SMILES): CCCn1cnc2c1N=CN1C2=N[C@](C)(C(=O)O)[C@H](O)[C@@]1(C)O
InChIKey: WONHYGZKAZAWNC-FPMFFAJLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of wildtype CFTR (unknown origin) expressed in CHO cells
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 321.34, ALogP -0.06, HBA 8, HBD 3, PSA 123.54, QED 0.72
Compound (SMILES): COc1cccc(OC)c1Oc1cccc(CCc2cn3c(n2)[C@H](O)[C@@H](O)[C@H](O)[C@H]3C(=O)O)c1OC
InChIKey: WIQLQGVHVHDLCK-JSXRDJHFSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryptate as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based HTRF assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 500.5, ALogP 1.88, HBA 10, HBD 4, PSA 152.73, QED 0.34
Compound (SMILES): O=C1/C(=C/c2ccc[nH]2)CCc2cc(O)ccc21
InChIKey: JTFWBNQRPFINQB-DHZHZOJOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 239.27, ALogP 2.93, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2cccc(N)c21
InChIKey: HFUNVIYZQZDQCS-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 258.28, ALogP 0.68, HBA 5, HBD 2, PSA 90.01, QED 0.58
Compound (SMILES): COc1c(COc2ccc(CNCCO)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: LBHRQQUGESNSQJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.58, ALogP 4.87, HBA 7, HBD 2, PSA 96.63, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCCCC3)sc2c1
InChIKey: RLTJTXDLOQHGDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 430.6, ALogP 2.39, HBA 7, HBD 2, PSA 105.39, QED 0.72
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(NCCCCCC(=O)NO)c12
InChIKey: LNGIJIZQAHLDGP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 438.49, ALogP 3.87, HBA 8, HBD 4, PSA 138.19, QED 0.18
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1
InChIKey: PWAILKFEUQGCNZ-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 480.53, ALogP 2.59, HBA 9, HBD 1, PSA 107.8, QED 0.39
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(F)c(F)c2)s1
InChIKey: NYYJMMOVAPMAPN-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 362.36, ALogP 3.45, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AHVJTPYPUIHNLS-WLRLJWMZSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length wild-type human NNMT (1 to 270 residues) expressed in Escherichia coli BL21(DE3) cells assessed as apparent inhibition constant preincubated for 30 mins followed by nicotinamide addition by fluorescence-based SAHH-coupled assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 481.94, ALogP 1.37, HBA 7, HBD 3, PSA 134.57, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2-c2ccc3occc3c2)ccc1C(F)(F)F
InChIKey: NPQJPYPDLSCLCJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.78, ALogP 7.14, HBA 2, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): O=C(NCc1cn2cc(-c3ccn[nH]3)ccc2n1)c1cccc2[nH]ncc12
InChIKey: INYSTNPIVKFGHP-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 = 15820 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.38, ALogP 2.53, HBA 5, HBD 3, PSA 103.76, QED 0.46
Compound (SMILES): C=CS(=O)(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: NSWNOFFOSSTHOH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.54, ALogP 2.69, HBA 6, HBD 3, PSA 130.83, QED 0.55
Compound (SMILES): O=C(CCl)NCCSc1ccc(Cl)cc1
InChIKey: DWJLPYPCRJRTDG-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 264.18, ALogP 2.79, HBA 2, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): Cl.NCCNC(=O)c1cccc(COc2ccccc2NC(=O)c2cc(Br)c(Br)[nH]2)c1
InChIKey: IOZVINOXNXFRTH-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 536.22, ALogP 4.06, HBA 4, HBD 4, PSA 109.24, QED 0.35
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(C#N)cc1
InChIKey: UFNUJXVSGFNMOT-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 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 558.6, ALogP 3.11, HBA 10, HBD 3, PSA 179.18, QED 0.23
Compound (SMILES): Cc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(NCC(C)C)nc2n1
InChIKey: HWXMWHGHQDYUKM-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
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.29, ALogP 3.56, HBA 5, HBD 2, PSA 75.6, QED 0.71
Compound (SMILES): Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: WXZYOKABAPSHMB-UYPAYLBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 514.62, ALogP 4.74, HBA 5, HBD 2, PSA 81.69, QED 0.38
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)Nc1c[nH]c2ccccc12
InChIKey: SCWZNHJJLWSLIM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 1073.5 nM (pChEMBL 5.96999979019165)
Descriptors: MW 317.3, ALogP 4.41, HBA 2, HBD 3, PSA 66.15, QED 0.67
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc1OC
InChIKey: FCJGMZMSVIAAJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 435.48, ALogP 2.65, HBA 8, HBD 2, PSA 103.43, QED 0.44
Compound (SMILES): CC1=C2[C@@H](C)[C@@]3(C)O[C@H]3[C@]2(C)[C@H]2C(=O)[C@]34O[C@H]3[C@](O)(Cc3ccc(cc3)O[C@@H]3[C@H]5[C@@H](C[C@H](C)C[C@@H]5C)[C@H]1[C@H]32)NC4=O
InChIKey: ZIUKBARABNEIBP-AKDNCKENSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 559.7, ALogP 3.82, HBA 6, HBD 2, PSA 100.69, QED 0.28
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c([N+](=O)[O-])c[nH]c12
InChIKey: QQOBKTBWXCGTQF-ZIIMRPBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 530.58, ALogP 3.14, HBA 7, HBD 4, PSA 140.96, QED 0.29
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](NC(=O)[C@H]1O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]1O)C2
InChIKey: DRJLIJVRIGWPPF-KSPANDNISA-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 482.55, ALogP -0.23, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): Cc1cc2c(nc(O[C@@H](C)[C@H]3CCCN3C)c3c(=O)ccn([C@@H]4[C@@H]5CN[C@H]4C5)c32)c(F)c1-c1cccc2c1C(C#N)CCC2
InChIKey: XPHPTJUHJWEXPA-QOWZWFLQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 4 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 591.73, ALogP 6, HBA 7, HBD 1, PSA 83.18, QED 0.29
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N([C@H]1CC[C@H](O)CC1)C2=O
InChIKey: OYXPDKVBMCFEJF-YWTKSJFSSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.51, ALogP 2.87, HBA 6, HBD 2, PSA 94.58, QED 0.65
Compound (SMILES): C=Cc1ccn[nH]1
InChIKey: YPIINMAYDTYYSQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 94.12, ALogP 1.05, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): C[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: NGEQQUWHBWTKEQ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH peptide as substrate incubated for 10 mins measured after 90 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.64, ALogP 3.62, HBA 8, HBD 3, PSA 123.32, QED 0.31
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: KKAJAZGYTYTJBP-FAYPWJRKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 5.94 nM (pChEMBL 8.229999542236328)
Descriptors: MW 569.67, ALogP 4.31, HBA 9, HBD 2, PSA 137.49, QED 0.43
Compound (SMILES): CN1CCN(CCNC(=O)c2cccc(CN3c4ccccc4C=C4c5c(cccc53)C(=O)N4C)c2)CC1
InChIKey: SVKDWMBXFDGYBX-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 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 507.64, ALogP 3.9, HBA 5, HBD 1, PSA 59.13, QED 0.55
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cc2C1=O
InChIKey: SCUULAMPUFHHOU-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 454.53, ALogP 4.9, HBA 4, HBD 1, PSA 77.92, QED 0.55
Compound (SMILES): CCCN1CCCN(c2cc(NS(=O)(=O)c3ccc(NC(=O)c4ccccc4C)c4ccccc34)ccc2OC)CC1
InChIKey: OVPXDDIIODUZHA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 586.76, ALogP 6.13, HBA 6, HBD 2, PSA 90.98, QED 0.25
Compound (SMILES): CC1(N)CCN(c2cnc3cc(-c4cccc(Cl)c4Cl)ccc3n2)CC1
InChIKey: REDXEOYMHNDWIC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.31, ALogP 4.92, HBA 4, HBD 1, PSA 55.04, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccccc1N
InChIKey: VDBHAUJAPDEEPP-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 573.7, ALogP 5.85, HBA 8, HBD 3, PSA 143.18, QED 0.17
Compound (SMILES): N#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: IIPOJSVNSFFFPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.44, ALogP 5.3, HBA 6, HBD 1, PSA 79.42, QED 0.54
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c1
InChIKey: WYAPNYOZBFUUIA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 346.41, ALogP 4.71, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: VKZRXFKRVGAYEO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 40890 nM (pChEMBL 4.389999866485596)
Descriptors: MW 608.7, ALogP 4.23, HBA 9, HBD 4, PSA 158.19, QED 0.15
Compound (SMILES): O=C(Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)N1CCCC1
InChIKey: PJMNBZLOYGUYAN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.21, ALogP 2.85, HBA 6, HBD 3, PSA 115.88, QED 0.31
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1cn(Cc2ccccc2)c2ncccc12
InChIKey: TULNEWNRYDONGE-ZWYCGJAQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 123.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 336.4, ALogP 4.63, HBA 4, HBD 0, PSA 65.4, QED 0.5
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccc(C(=O)NO)cc2)ccn1
InChIKey: UXFFSOKSQAVGQD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.4, ALogP 2.81, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccncc5)CC4)c(F)cc3C2=O)C(=O)N1
InChIKey: MEHDFVCYLBRHRP-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 436.49, ALogP 2.36, HBA 5, HBD 1, PSA 82.61, QED 0.74
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-VPHXBNOSSA-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 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1nc(-c2ccccc2)n(-c2cccc(Cl)c2)n1
InChIKey: NWNQVFPSDTXSJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](C(=O)Nc2cc(NC3CCC3)ccn2)O1
InChIKey: KVPMBKZTBCYDRJ-HQRMLTQVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 475.51, ALogP 1.85, HBA 11, HBD 4, PSA 158.03, QED 0.33
Compound (SMILES): c1ccn2c(-c3nccc(NCc4ccc(N5CCCC5)cc4)n3)cnc2c1
InChIKey: DNWFKFIBIPHHLN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 370.46, ALogP 4, HBA 6, HBD 1, PSA 58.35, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc(C)c1O
InChIKey: KRWGROBSBQEQMW-FPYGCLRLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.32, ALogP 3.6, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): CC(C)(O)CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: MVJVHWMBYMCBQH-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 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.47, ALogP 1.13, HBA 8, HBD 3, PSA 113.03, QED 0.41
Compound (SMILES): Cc1cc(F)cc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)c1
InChIKey: JQAWVYFVGDCWMX-IGEOTXOUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant GST tagged RIPK1 (1 to 327 residues) (unknown origin) expressed in baculovirus transfected Sf21 cells using dephosphorylated-MBP as substrate preincubated for 30 mins followed by substrate addition and measured upto 150 mins in presence of ATP by ADP-glo luminescent assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 317.34, ALogP 2.63, HBA 4, HBD 0, PSA 39.82, QED 0.85
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OCC(=O)NCc4ccco4)c3)n2)cc1
InChIKey: VDSDDAAQNBGYIL-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 405.41, ALogP 3.7, HBA 7, HBD 1, PSA 99.62, QED 0.48
Compound (SMILES): CCCNC(=O)c1ccc(COCCC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1
InChIKey: JBZTWCTWCWSEEH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 521.69, ALogP 4.68, HBA 7, HBD 2, PSA 96.45, QED 0.34
Compound (SMILES): CCCCCCOc1c(O)ccc2c1CN1CCc3cc(OCCC)c(O)cc3[C@@H]1C2
InChIKey: VGIIDBWOPSJFIE-QFIPXVFZSA-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.57, ALogP 5.5, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: NUKOYJOYLNOHQH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 335.25, ALogP 1.72, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): O=C(c1ccc(F)cc1)C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: PKRNJZVCZMYDOU-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 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 374.24, ALogP 6.17, HBA 2, HBD 1, PSA 29.1, QED 0.54