lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: UDWJKRQQWNNMFM-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 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 404.47, ALogP 2.11, HBA 7, HBD 1, PSA 84.01, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: ATSWPXLAIPHFLB-FQEVSTJZSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20s immunoproteasome beta-1i subunit
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 492.34
Compound (SMILES): CCOc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)nc1
InChIKey: VQYYUOPEKYOICF-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.55, ALogP 2.62, HBA 6, HBD 1, PSA 91.84, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4ccc(OC)cc4OC)c3)n2)cc1
InChIKey: CHBOMMCWIAPXIS-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 461.47, ALogP 4.45, HBA 8, HBD 1, PSA 104.94, QED 0.39
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCC[C@@H]1C1CC1
InChIKey: YRLBOSSSZSLHJB-CQSZACIVSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 296.37, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): FC(F)Oc1cccc(-c2nc(Cc3cn[nH]c3)ccc2OCc2ccccc2)c1
InChIKey: VNFHHYICHPQQSG-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 407.42, ALogP 5.24, HBA 4, HBD 1, PSA 60.03, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C)n3)nc3ccccc23)cc1
InChIKey: AHJDZDZMBVOSKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.75, HBA 5, HBD 1, PSA 59.93, QED 0.58
Compound (SMILES): Cc1ccc(NCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3cc(O)ccc3sc12
InChIKey: DTVPCBIZJATWPE-LAUBAEHRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.59, ALogP 5.5, HBA 5, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: XGRLHCCHDAZYII-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.58, ALogP 3.4, HBA 7, HBD 1, PSA 77.79, QED 0.7
Compound (SMILES): Cn1cc(COc2cc(Cl)cc(-n3cc(-c4ccc[nH]c4=O)c(=O)n(-c4cccnc4)c3=O)c2)c(C(F)(F)F)n1
InChIKey: GBIKCOGWNDAHSK-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 using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 570.92, ALogP 3.72, HBA 9, HBD 1, PSA 116.8, QED 0.33
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1NC(=O)c1cc2cc[nH]c2cc1Cl
InChIKey: BPNJHVGVFWCRNG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to Nurr1 LBD (unknown origin) assessed as dissociation constant by Isothermal titration calorimetry
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.29, ALogP 4.67, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): Nc1nc2ccn(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: IBENGLXKAUDADJ-HNNXBMFYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 13360 nM (pChEMBL 4.869999885559082)
Descriptors: MW 441.44, ALogP 0.99, HBA 7, HBD 5, PSA 180.4, QED 0.31
Compound (SMILES): CC(C)(C)n1nc(-c2nc3cc(Cl)ccc3[nH]2)cc1-c1ccco1
InChIKey: MDMLYQRLSMYAKZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 5.914 nM (pChEMBL 8.229999542236328)
Descriptors: MW 340.81, ALogP 5.09, HBA 4, HBD 1, PSA 59.64, QED 0.55
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3cc(=O)n4cc(Cl)ccc4n3)cn2c1
InChIKey: JHUFTSAEEZXAAV-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.8, ALogP 2.23, HBA 6, HBD 1, PSA 80.77, QED 0.6
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)CCNC6)c4)C3)c2)CC1.Cl.Cl.Cl
InChIKey: GUJYVUMROFDPHA-NWFGNCPBSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 538.7, ALogP 3.64, HBA 6, HBD 2, PSA 80.81, QED 0.52
Compound (SMILES): OCCCNc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: IPEDHLRODLJLBJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.37, ALogP 2.11, HBA 7, HBD 3, PSA 99.61, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CC[C@@H](N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: KNIFTHFMWAAWND-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 708.65, ALogP 5.84, HBA 11, HBD 2, PSA 111.64, QED 0.2
Compound (SMILES): CC(c1ccc(F)cc1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: LMEGWTNEOLAVKJ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.31, ALogP 3.23, HBA 3, HBD 1, PSA 54.86, QED 0.79
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccncc1
InChIKey: LYFZPAXTPPYSEC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 PWWP1 domain (unknown origin) assessed as inhibition constant by SPR analysis
Measurement: Kd = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 292.39, ALogP 3.22, HBA 4, HBD 1, PSA 56.73, QED 0.81
Compound (SMILES): CC(=O)N1Cc2ccccc2C1
InChIKey: FPULJIHNWKBSCZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 161.2, ALogP 1.55, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4cnn5cccnc45)c3Cl)CC2=O)CCO1
InChIKey: JJZRRGVNSJYDPM-NPGVVQFXSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 452.95, ALogP 3.59, HBA 6, HBD 2, PSA 95.61, QED 0.63
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NC1(CC1)c1nnc(C)n1-3
InChIKey: TYWPEJXMRXSRDD-KRWDZBQOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR overexpressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 508.09, ALogP 5.49, HBA 6, HBD 0, PSA 63.38, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCN(Cc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3)CC2)s1
InChIKey: WKWRVOAPXWHQPL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 594.66, ALogP 4.99, HBA 7, HBD 2, PSA 90.46, QED 0.28
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCCN3CCCCCC3)c2)oc2cc(O)cc(O)c12
InChIKey: FZGKDRBRIMWWBU-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 37430 nM (pChEMBL 4.429999828338623)
Descriptors: MW 427.45, ALogP 3.54, HBA 8, HBD 4, PSA 123.6, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(S(=O)(=O)CCC(=O)N(C)C)C3)cc1C#N
InChIKey: OCHHMTLURBYHCZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 453.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.61, ALogP 3.09, HBA 6, HBD 0, PSA 99.94, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2cc(-n3nnc4c3-c3ccccc3N(C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)c3ccc(C5c6ccc(N)cc6OC6=CC(=N)C=CC65)c(C(=O)O)c3)Cc3ccccc3-4)ccc2[nH]1)C(=O)Nc1nccs1
InChIKey: QRXGZFKWTWLPGJ-ICUBTYBPSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Binding affinity to HspA1A (unknown origin) assessed as dissociation constant by FP assay
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1265.42
Compound (SMILES): Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[nH]c3Cl)cc2F)nc1C(C)(C)O
InChIKey: PAEUBOSKPQOSHM-NSHDSACASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO and CoQ6 as substrate by DCIP dye based spectrophotometric analysis
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 503.88, ALogP 4.81, HBA 6, HBD 3, PSA 105.06, QED 0.42
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC(OC)C5)cn4)sc23)c(F)c1
InChIKey: JCOMDBGTRJUFPZ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 709.77, ALogP 7.45, HBA 10, HBD 1, PSA 107.81, QED 0.15
Compound (SMILES): CN[C@H](C)Cc1ccc2occc2c1
InChIKey: ZOVRTIPCNFERHY-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5HT1B receptor in forskolin induced CHO-K1 cells incubated for 60 mins by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 189.26, ALogP 2.58, HBA 2, HBD 1, PSA 25.17, QED 0.8
Compound (SMILES): Cn1c(COc2ccc3c(Cc4ccc(F)c(C(=O)N5CCN(C(=O)C6CC6)CC5)c4)n[nH]c(=O)c3c2)cnc1[N+](=O)[O-]
InChIKey: BICAJCDASZYQAQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 589.58, ALogP 2.57, HBA 9, HBD 1, PSA 156.56, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C[C@@H](C(=O)N[C@@H](C)C(=O)O)N3Cc4ccccc4C3=O)cc2)cc1
InChIKey: IOGOXNIINIMCBE-GKVSMKOHSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 485.54, ALogP 3.47, HBA 4, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC(F)F
InChIKey: VNWAWEZKWMFEJY-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 455.47, ALogP 4.27, HBA 7, HBD 1, PSA 83.2, QED 0.43
Compound (SMILES): O=C(O)CC[C@H](CC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CCC(=O)CO/N=C/c2ccc(F)cc2)C(=O)O)cc1)C(=O)O)C(=O)O
InChIKey: IGYPBSDTLZXFQV-PLONXXMRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [18F]PSMA-1007 from human PSMA expressed in human LNCaP cells by competitive binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 921.93, ALogP 2.26, HBA 12, HBD 8, PSA 313.49, QED 0.03
Compound (SMILES): Cc1ccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)cc1
InChIKey: UQBQXBGBYGJTAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (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 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 353.43, ALogP 4.63, HBA 3, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): COc1cccc2cc(C(=O)NCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)oc12
InChIKey: UQKZOBQLNWJEFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of pacific electric ray AChE
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.97, ALogP 5.75, HBA 5, HBD 2, PSA 76.39, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2coc3cccc(O)c3c2=O)cc1C
InChIKey: LNUVNZARJGHRFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 309.32, ALogP 3.37, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CCn1c(C(Cc2ccccc2)n2ccnn2)c(C)c2cc(Br)ccc21
InChIKey: ANZMRDBCZJAHTQ-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 = 3273.41 nM (pChEMBL 5.489999771118164)
Descriptors: MW 409.33, ALogP 5.16, HBA 4, HBD 0, PSA 35.64, QED 0.46
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(CN(C)C)c2)s1
InChIKey: MTAGYUYOPSLTPA-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 383.48, ALogP 3.23, HBA 7, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): CCNC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: HJCXUWLZLJJIDB-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 transfected in HEK293T cells assessed as inhibition of PMA-induced superoxide production preincubated for 15 mins followed by PMA stimulation and measured after 10 mins by Amplex-red based analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 475, ALogP 4.88, HBA 6, HBD 2, PSA 74.56, QED 0.42
Compound (SMILES): C=CS(=O)(=O)NC1CCCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)C1
InChIKey: ZFOCKHPFZXELIK-JJKBQAIRSA-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.64, ALogP 3.8, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): CC1(N)CCN(c2cnc3c(Nc4ccnc(N)c4Cl)n[nH]c3n2)CC1
InChIKey: GLGDLTZCUDBGKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.85, ALogP 2.04, HBA 8, HBD 4, PSA 134.66, QED 0.55
Compound (SMILES): C=CC(=O)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: QGUPBQZDCJPXTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 545.52, ALogP 6.42, HBA 6, HBD 3, PSA 113.08, QED 0.17
Compound (SMILES): Cc1cccn2c1nc1c3ccccc3nc(-c3ccccc3)c12
InChIKey: JMKXPTGMMOTVOP-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 309.37, ALogP 5.01, HBA 3, HBD 0, PSA 30.19, QED 0.44
Compound (SMILES): CCOc1cc(F)c2c(-c3ccc(C(=O)O)c(C(C)C)c3)ncnc2c1
InChIKey: GFADNMXBCPZLOT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) star cells incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.38, ALogP 4.66, HBA 4, HBD 1, PSA 72.31, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2nc(NCCc3ccc(O)c(Cl)c3)sc2c1
InChIKey: TWPDQEUAVWDQBQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.85, ALogP 4.27, HBA 5, HBD 3, PSA 74.25, QED 0.63
Compound (SMILES): COc1cc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)ccn1
InChIKey: FWROMNZPDNHNMW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 374.34, ALogP 3.54, HBA 4, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): Cc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(-c2ccc(F)cc2)cc1O
InChIKey: ZSRJFTLOEAHIKN-LJQANCHMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by ATP addition measured after 18 hrs
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 392.48, ALogP 4.47, HBA 5, HBD 2, PSA 61.28, QED 0.69
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(O)cc4Cl)nn(C4CCCC4)c3c2)cc1
InChIKey: BKBWJNCDGHKDQZ-SFHVURJKSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 505.01, ALogP 7.33, HBA 5, HBD 2, PSA 84.58, QED 0.26
Compound (SMILES): Cc1c(/C=C/c2ccc(CNC(C)(CO)C(=O)O)cc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LTBVXFNODPCWRI-CMDGGOBGSA-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/PD-L1 interaction incubated for 24 hrs by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 527.54, ALogP 5.55, HBA 5, HBD 3, PSA 88.02, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccc(O)cc3[nH]2)cn1
InChIKey: SHMAISMEAXLGJB-AHKZPQOWSA-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 using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 566.68, ALogP 3.33, HBA 7, HBD 4, PSA 144.85, QED 0.21
Compound (SMILES): Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3c2C2C=CC3CC2)c(O)c1
InChIKey: WPPGZHHQAAIBTD-OFLPRAFFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by nigericin addition measured after 30 mins by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.5, ALogP 4.19, HBA 5, HBD 2, PSA 61.28, QED 0.79
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(O)c2)c(F)c1
InChIKey: TVPFILVZIKRHNL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 260.26, ALogP 3.39, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): O=C(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: KVBJLZXDLNODEU-UHFFFAOYSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 365.45, ALogP 4.23, HBA 3, HBD 1, PSA 48.99, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)NCCNc2cccc(NS(=O)(=O)c3cc(C(=O)C(F)(F)F)c4ccc(C(=O)N(C)C)ccc3-4)c2)c1
InChIKey: QMVUDKZZVFDMIL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 626.66, ALogP 5.19, HBA 6, HBD 3, PSA 124.68, QED 0.16
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3F)cc2/C1=C/c1cnc[nH]1
InChIKey: IAJVWMAWMQNCEM-APSNUPSMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 352.34, ALogP 3.79, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ncccc4C)cc(c23)C1=O
InChIKey: MROBFNGHOYCXLF-ZBAGWQJHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 604.57, ALogP 3.54, HBA 11, HBD 2, PSA 162.09, QED 0.32
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCC2)s1
InChIKey: HPHUYUWGRLOECT-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 431.91, ALogP 4.15, HBA 8, HBD 1, PSA 99.12, QED 0.58
Compound (SMILES): COc1ccc(-c2cncc(-c3ccc(C#N)c(F)c3)n2)cc1
InChIKey: RBRCBCUBYIDWOF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 305.31, ALogP 3.83, HBA 4, HBD 0, PSA 58.8, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)cc1
InChIKey: NSVJHAIFKLYTIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 491.01, ALogP 2.19, HBA 5, HBD 1, PSA 104.02, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cnc(C(=O)NCCCCCCC(=O)NO)s1
InChIKey: UOHDOMHFPFSSAI-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.47, ALogP 3.3, HBA 5, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(CC#N)c2)s1
InChIKey: KDNOMWCOSQUJQQ-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 365.42, ALogP 3.24, HBA 7, HBD 1, PSA 100.79, QED 0.74
Compound (SMILES): COc1ccc(CCCCN2C[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: VZOBZZMYDUEVSV-BZUAXINKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.38, ALogP 0.42, HBA 5, HBD 3, PSA 73.16, QED 0.64
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cccc(-c2ccc(C(=O)O)cc2)c1.Cl.Cl
InChIKey: IFTIRDWHXYKSAO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 348.41, ALogP 3.16, HBA 5, HBD 3, PSA 115.12, QED 0.65
Compound (SMILES): c1cncc(-c2noc(-c3ncon3)n2)c1
InChIKey: BNAQZFZCZSVWEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 215.17, ALogP 1.18, HBA 7, HBD 0, PSA 90.73, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC)c23)c1
InChIKey: OEMKNTRZINNBSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.41, ALogP 4.72, HBA 5, HBD 2, PSA 80.05, QED 0.5
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: JEVQKVZXSCKPKC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 368.26, ALogP 4.01, HBA 3, HBD 3, PSA 66.15, QED 0.76
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2ccccc2c1
InChIKey: SKZXHMNXAHPKMA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 585.7, ALogP 6.77, HBA 6, HBD 2, PSA 92.61, QED 0.15
Compound (SMILES): Cc1c(C(=O)O)cccc1N1CC(CN[C@H](C)c2cccc3ccccc23)Oc2ccccc21.Cl
InChIKey: ZKNJVWVZLGXEIP-DWUQZJAVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.55, ALogP 6.1, HBA 4, HBD 2, PSA 61.8, QED 0.37
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1ccc(Br)cc1
InChIKey: REASVJUGEBBOAJ-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 331.17, ALogP 3.85, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2CC(=O)c1ccc(CO)cc1
InChIKey: YSAJHVIJSDWCTH-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 ( unknown origin )
Measurement: IC50 = 277.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 464.51, ALogP 1.58, HBA 10, HBD 2, PSA 127.28, QED 0.35
Compound (SMILES): CC(C)n1nnnc1C(c1ccccc1F)N1CCC(c2cccc(Cl)c2)CC1
InChIKey: ZUPFIILOXAPRPN-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 413.93, ALogP 5.02, HBA 5, HBD 0, PSA 46.84, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(Cl)c2)[C@H]1NC(C)=O
InChIKey: UPWGSLSIIGJVOY-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 475.03, ALogP 4.86, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCCCC4)C3)n2)sn1
InChIKey: RILOFFQNUDZMEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 383.53, ALogP 3.25, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(N)=O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: GYAVGPZVDLMKFT-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 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 482.33, ALogP 5.49, HBA 7, HBD 2, PSA 112.25, QED 0.36
Compound (SMILES): O=c1[nH]c(CCCN2CCN(c3ccccc3)CC2)nc2cccc(Cl)c12
InChIKey: DXBJWAWQZDLDNB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.9, ALogP 3.33, HBA 4, HBD 1, PSA 52.23, QED 0.73
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N3CCC(CCCc4ccccc4)CC3)c2)o1
InChIKey: LTOOGBXCZJZMCX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 446.55, ALogP 5.59, HBA 4, HBD 1, PSA 85.77, QED 0.51
Compound (SMILES): OC(CCN1CCC(Cc2ccccc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: DLLHDEONAMMACT-UHFFFAOYSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)c1cnccn1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: ZRRWMEFESXZOHU-HNNXBMFYSA-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 427.27
Compound (SMILES): Oc1cc2c3c(c1Cl)-c1ccccc1CC3NCC2
InChIKey: GBNNMKRWZDUAHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C (unknown origin)
Measurement: EC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 271.75, ALogP 3.46, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): CCCSc1nc(Oc2c(OC)cc(CN[C@@H]3C[C@H]3c3ccccc3)cc2OC)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: AIYDNYYBNDOMGF-UKILVPOCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 617.18, ALogP 6.88, HBA 10, HBD 1, PSA 96.21, QED 0.11
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2C)cc1
InChIKey: KSABFAADNGFILM-QWOOXDRHSA-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 713.93, ALogP 6.62, HBA 9, HBD 3, PSA 133.75, QED 0.11
Compound (SMILES): c1ccc(-c2ccc(Nc3nc(Oc4cccc5ccccc45)nc4c3ncn4C3CCCCC3)cc2)cc1
InChIKey: IQVDCUGAQAFKQE-UHFFFAOYSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Negative allosteric modulation of SCTR (unknown origin) overexpressed in CHO cells assessed as decrease in SCT-induced cAMP production by measuring secretin EC50 at 100 uM incubated for 20 mins by Lance cAMP assay
Measurement: EC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 511.63, ALogP 8.69, HBA 6, HBD 1, PSA 64.86, QED 0.24
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccsc2)n1
InChIKey: STSHWXDLVLGWBP-CQSZACIVSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 377.54, ALogP 3.93, HBA 6, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): COc1ccccc1-n1cnc2ccc(-c3ccc(NC(=O)NCCN(C)C)cc3)cc21
InChIKey: HDYXODXWVRDPTB-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 429.52, ALogP 4.38, HBA 5, HBD 2, PSA 71.42, QED 0.46
Compound (SMILES): Nc1ncnc2ccc(N3CCCC3)cc12
InChIKey: CBOZBVJSMAXQPR-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 214.27, ALogP 1.81, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): COCC(=O)NC1CCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)CC1
InChIKey: JUZZQWXLYDALTR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to human wildtype full length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 676.66, ALogP 6.83, HBA 7, HBD 3, PSA 118.65, QED 0.16
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1NCCC2
InChIKey: VDZXTSOINJESSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 217.22, ALogP 1.86, HBA 4, HBD 2, PSA 62.47, QED 0.66
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: NKTZDNGCNLRYRB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.38, ALogP 5.66, HBA 4, HBD 2, PSA 83.66, QED 0.61
Compound (SMILES): Cc1nc(Nc2ccc(NS(C)(=O)=O)cc2)c2ccsc2n1
InChIKey: WSGHONSBVMLNRA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.43, ALogP 3.11, HBA 6, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CCC4)nc3)n2)cc1OC
InChIKey: RXGAIMQDSNVYKD-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.46, ALogP 1.97, HBA 8, HBD 1, PSA 119.68, QED 0.57
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCC(c2ccccc2)CO3)cc1
InChIKey: QEHXWPHILAGKIT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to S1R (unknown origin)
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 323.44, ALogP 3.81, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): O=C(O)c1cccc([N+](=O)[O-])c1NCCc1c[nH]c2ccccc12
InChIKey: XEFTWEXMOFWWNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 325.32, ALogP 3.43, HBA 4, HBD 3, PSA 108.26, QED 0.48
Compound (SMILES): Nc1nc(N2CCCC2)ncc1C(=O)Nc1ccccc1
InChIKey: KEWZERFRUDPVFA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.34, ALogP 1.91, HBA 5, HBD 2, PSA 84.14, QED 0.9
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CCCC2)c1ccccc1F
InChIKey: CZFZJRLJRGARHR-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 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 477.61, ALogP 4.98, HBA 4, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): N#CN1Cc2ccc(F)c(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: REXPRRRRXYZDCK-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD1 (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.28, ALogP 4.38, HBA 3, HBD 1, PSA 39.06, QED 0.66
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)cc1
InChIKey: SOTHPCKNRDXOPZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 444.53, ALogP 4.75, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCCCN(C)C)cc4C3)ccc2O)cc1C
InChIKey: LVZNTNSSUCFIFW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 490.67, ALogP 6.04, HBA 5, HBD 1, PSA 53.01, QED 0.37
Compound (SMILES): C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCCc2ccccc21)C(C)(C)C)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: ASMXVFULAKANJS-UHJHLBKOSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 617.63, ALogP 4.82, HBA 4, HBD 3, PSA 127.25, QED 0.3