lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(C)=O)cc1C(N)=O
InChIKey: KCSHJBQBKQGMNZ-OJWCNPDFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 511.97, ALogP 1.38, HBA 8, HBD 3, PSA 143.8, QED 0.33
Compound (SMILES): N#CC(C#N)=C/C=C/c1cn(Cc2cccnc2)c2ccccc12
InChIKey: VIKJQTTZBYWMNX-XVNBXDOJSA-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 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 310.36, ALogP 4.07, HBA 4, HBD 0, PSA 65.4, QED 0.54
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)C4=Cc5ccc(C(F)(F)F)cc5OC4)ccc3C2=O)C(=O)N1
InChIKey: BTYAHFGEMWWMRT-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Protac activity at CRBN/CK1alpha (unknown origin) transfected in HEK293T cells incubated for 24 hrs by flow cytometry analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.42, ALogP 2.88, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CN(C)CCN(C)C(=O)Nc1ccc(-c2ccc3ncn(-c4ccccc4)c3c2)cc1
InChIKey: IQVPYFNMXXEKMQ-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 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.53, ALogP 4.72, HBA 4, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CCCCCCN1C(=O)CC(c2ccc(N)cc2)C1=O
InChIKey: OLOJWVADNLRENI-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 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.36, ALogP 2.69, HBA 3, HBD 1, PSA 63.4, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cnc(C(F)(F)F)nc2)CC1
InChIKey: GTISOCAQPAGIFA-DUXPYHPUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 470.35, ALogP 2.81, HBA 6, HBD 0, PSA 84.86, QED 0.51
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cccc(F)c3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: OSHFUZROXZBBAF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.89, ALogP 4.72, HBA 8, HBD 0, PSA 78.22, QED 0.4
Compound (SMILES): COCCOc1ncc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
InChIKey: AWGVTRZKRCWPFG-HWKANZROSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 476.44, ALogP 1.82, HBA 8, HBD 0, PSA 103.32, QED 0.44
Compound (SMILES): CCCNC(=O)c1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: LFUDPRBFEVKXOS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.34, ALogP 3.37, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2[nH]ncc2c1
InChIKey: GMMRXSMSQRTDTQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 283.36, ALogP 3.05, HBA 3, HBD 2, PSA 71.77, QED 0.73
Compound (SMILES): O=C1CN(C(=O)N2C(c3ccc4c(c3)C(=O)NCC(=O)N4c3ccccc3)=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)CCN1
InChIKey: FWVQSVLYFOJBHQ-AJQTZOPKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 667.55, ALogP 5.5, HBA 5, HBD 2, PSA 114.42, QED 0.3
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2nc3cc(C(=O)O)ccc3[nH]2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: SQKGFVMDHUZKHQ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.99, ALogP 4.56, HBA 9, HBD 2, PSA 140.81, QED 0.27
Compound (SMILES): COC(=O)c1ccc(Cn2ccc3cc(NC(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: MFUMGTUKAQSVKG-GZVDNEBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.6, ALogP 5.81, HBA 4, HBD 2, PSA 72.36, QED 0.45
Compound (SMILES): C/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
InChIKey: OIMPMZJWTSUJSS-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 494.6, ALogP 4.8, HBA 8, HBD 2, PSA 92.9, QED 0.3
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: LIJMACARAIRPNI-FOIFJWKZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.6, ALogP 3.11, HBA 7, HBD 2, PSA 119.03, QED 0.41
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIKey: OVRDWLJZSQZCBW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 560.7, ALogP 5.55, HBA 9, HBD 2, PSA 99.17, QED 0.3
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccc(N4CCS(=O)(=O)CC4)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: DYOXKTWNBYHIQN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 573.46, ALogP 3.94, HBA 8, HBD 2, PSA 121.6, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1COc1ccc([S+]([O-])CC(=O)O)cc1
InChIKey: XCWTYGIQKPQJRX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 3967 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.47, ALogP 4.03, HBA 5, HBD 1, PSA 82.48, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: RIGQOFDZINNSON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.44, ALogP 1.79, HBA 5, HBD 3, PSA 106.77, QED 0.66
Compound (SMILES): CC(C)(C)C(=O)n1nc(C2CCCNC2)cc1NCc1ccc(Cl)s1
InChIKey: FYSCPDFHLDZHKW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.95, ALogP 4.36, HBA 6, HBD 2, PSA 58.95, QED 0.83
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: LTVCUENOAJYTSE-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.39, ALogP 5.79, HBA 8, HBD 1, PSA 103.3, QED 0.33
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(NS(C)(=O)=O)c2)s1
InChIKey: RAQHMJYIAYOTTG-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 419.49, ALogP 2.54, HBA 8, HBD 2, PSA 123.17, QED 0.63
Compound (SMILES): Cn1ncc2c(NCc3cccc(Br)c3)nc(NCC3(N)CC3)nc21
InChIKey: CPMRZZAKAMYNCH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 402.3, ALogP 2.64, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(C(=O)NCC(=O)N(C)C)cc2)cc(C)c1O
InChIKey: SGCGPTPTTYPDPQ-BJMVGYQFSA-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 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.44, ALogP 2.72, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)nc4ccccc34)CC2)cc1
InChIKey: IEIROFZZDCIYSD-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 472.95, ALogP 2.99, HBA 5, HBD 1, PSA 99.68, QED 0.59
Compound (SMILES): COc1ccccc1CCNC(=O)c1sccc1NC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: BBQAVEMXEWSFJD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 465.36, ALogP 4.99, HBA 5, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(O)c2)c1
InChIKey: CSCWEEIJBZSOPY-DMHOEKEMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 4.46, HBA 5, HBD 4, PSA 103.59, QED 0.31
Compound (SMILES): CC(=O)N1N=C(C2CCCO2)CC1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIKey: DDFCCGPYHRMULU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (978 to 1408 residues) (unknown origin) using pEY (4:1) as substrate for 20 min in the presence of ATP by ELISA method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 445.48, ALogP 4.28, HBA 7, HBD 0, PSA 102.86, QED 0.43
Compound (SMILES): O=C(Nc1snnc1C(=O)Nc1cccc(Oc2ccccc2)c1)c1cncc(C(F)(F)F)c1
InChIKey: SMBQODAHFMHFFK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 485.45, ALogP 5.25, HBA 7, HBD 2, PSA 106.1, QED 0.39
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(Cl)c3cccnc23)cn1
InChIKey: KRUQRZWHJYOOJH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1443 nM (pChEMBL 5.840000152587891)
Descriptors: MW 440.98, ALogP 4.85, HBA 6, HBD 2, PSA 83.04, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc2c(c1)CCC2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: IFDXDLSMJBBZDR-SCPNEYIQSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 549.7, ALogP 3.02, HBA 7, HBD 3, PSA 135.42, QED 0.51
Compound (SMILES): Cc1sc([Se]c2sc(C)c(-c3cccc(Cl)c3)c2C(=O)NC(CO)C(=O)N2CCCC2)c(C(=O)NC(CO)C(=O)N2CCCC2)c1-c1cccc(Cl)c1
InChIKey: BOSZCJUMGAKJHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly E4Y1 and ATP as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 727.13 nM (pChEMBL 6.139999866485596)
Descriptors: MW 862.76
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(F)c1
InChIKey: QTFXTJXFJCIYHZ-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 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.29, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): Nc1cc(OCCOCCOCCOCCOCCOCCOc2cc(N)nc3ccccc23)c2ccccc2n1
InChIKey: XWRWNEALHCZIKM-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 566.66, ALogP 3.49, HBA 11, HBD 2, PSA 142.43, QED 0.15
Compound (SMILES): COc1ccc(C(=O)CCN2Cc3ccccc3C2)cc1OC
InChIKey: UAWOHGWDEXNRHG-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 311.38, ALogP 3.29, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: RKWFHTMXSAKCDK-NGSIPNKDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 648.63
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@@H]4CCCNC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: HJXJQDDRWMMLCV-FIBZFJQZSA-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 442.48, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): CC[C@H](N)CNc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: DMOSFNSALMRPDN-ZDUSSCGKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 3419 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.89, ALogP 3.09, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): OC[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)n1
InChIKey: KXGFTHNEKPQMOG-CYBMUJFWSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.39, ALogP 1.85, HBA 7, HBD 2, PSA 79.1, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])Nc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: JXEKFWXRNITVMX-FIBGUPNXSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.37, ALogP 1.52, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)n(C)c2c1)CC3
InChIKey: RTKQEPYQSOGOII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.52, ALogP 4.51, HBA 6, HBD 0, PSA 56.84, QED 0.4
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N[C@H]1CCNC1)S(=O)(=O)c1ccc(O)cc1
InChIKey: GEOSCCYNHZJRIQ-NKKJXINNSA-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(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 504.65, ALogP 1.67, HBA 6, HBD 5, PSA 131, QED 0.32
Compound (SMILES): C=CC(C)(C)C(OC(=O)C1CCCO1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: BHHAAYSWQSXXNG-KOJZRSEWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 134.59 nM (pChEMBL 6.869999885559082)
Descriptors: MW 444.48, ALogP 3.61, HBA 9, HBD 2, PSA 119.17, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: IZDVAEWMMXRQML-SFHVURJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.29
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CO[C@H]3OCC[C@H]32)s1
InChIKey: HCWXCRBMQOKVIC-BXJCWQANSA-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 487.51, ALogP 3.15, HBA 10, HBD 1, PSA 117.58, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: TZQMARCGMVCRDN-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): CC(=O)N(CC#Cc1cccc2ccccc12)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MVOMESNGLMDBFO-HVHOJJEHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 488.98, ALogP 3.42, HBA 6, HBD 2, PSA 91.48, QED 0.34
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCC(=O)NO)o2)cc1
InChIKey: FOEOGDDWIWAHOU-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 = 310.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 347.37, ALogP 2.15, HBA 6, HBD 3, PSA 113.69, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc4c(c3)OC(C)(C)CC4=O)cc2)cc1
InChIKey: RUDCEFNJOFNWFH-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 554.67, ALogP 3.81, HBA 8, HBD 3, PSA 123.19, QED 0.29
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIKey: PCKXWDAHGJFMLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 500.93, ALogP 4.92, HBA 9, HBD 2, PSA 120.56, QED 0.35
Compound (SMILES): O=C1NC2(CC2)c2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIKey: KESJHOJONKWAAO-LJQANCHMSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 455.48, ALogP 3.15, HBA 9, HBD 4, PSA 138.09, QED 0.33
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)CCCC4)cc2)[C@H]1NC(C)=O
InChIKey: AOJGOHXQTIVAOQ-FRXPANAUSA-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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 504.67, ALogP 5.18, HBA 4, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1C
InChIKey: NQAZTCASDHUAIR-MHECFPHRSA-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 554.65, ALogP 5.71, HBA 8, HBD 3, PSA 125.55, QED 0.29
Compound (SMILES): Cc1cc(OC(=O)c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: YWBPGDWWIICZLF-UHFFFAOYSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: Inhibition of His6-tagged Mycobacterium tuberculosis UDP-galactopyranose mutase expressed in Escherichia coli BL21 using UDG-Galf as substrate by Dixon plot analysis
Measurement: Ki ~ 51000 nM (pChEMBL 4.291999816894531)
Descriptors: MW 391.84, ALogP 2.7, HBA 6, HBD 1, PSA 104.28, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(OCCCOc2ccc(C(=O)/C=C/c3ccco3)cc2)cc1
InChIKey: XJZYMGDDZFPOQT-YXLFCKQPSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 468.51, ALogP 6.51, HBA 6, HBD 0, PSA 78.88, QED 0.13
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)c(F)c3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VWXCRYRQIUVDKT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 482.43, ALogP 4.67, HBA 4, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): CC1(C)CCN(Cc2ccc3nc(CNC(=O)c4cc(OCCOCCN)cc5[nH]ncc45)cn3c2)CC1.Cl.Cl.Cl
InChIKey: JXJNXTPMXWXUDL-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 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 519.65, ALogP 3.12, HBA 8, HBD 3, PSA 122.8, QED 0.26
Compound (SMILES): CCC(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: RWRZFWJWTMUPKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 481.56, ALogP 4.74, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): CCC1(C)Cc2cc(-c3nc(C)c(C(=O)O)s3)cc(C#N)c2O1
InChIKey: AHFYISHTUNBVRJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO measured after 30 mins
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 328.39, ALogP 3.79, HBA 5, HBD 1, PSA 83.21, QED 0.93
Compound (SMILES): CN1CCN(c2cc(-c3ccc4ccccc4n3)cc(CC3CCCCC3)n2)CC1
InChIKey: TUWBVBQIIXHWNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.57, ALogP 5.17, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): Cc1ccc(O)c(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)c1
InChIKey: OEBROKXGEWKVMU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 3, PSA 85.27, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: BPJQTMMXZTZZPP-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.26, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(SCCSc3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: URWRTDLCEXNINN-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 741.04, ALogP 11.08, HBA 4, HBD 0, PSA 14.24, QED 0.07
Compound (SMILES): Cn1ncc2c(NC3CC4(CC4)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: GCDVNCUJUFKUDY-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.47, ALogP 2.83, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CS(=O)(=O)N(c1cc(C(=O)Nc2cc(F)c(Cl)c(F)c2)c(Cl)cc1Cl)C1CCOCC1
InChIKey: WKNIKXGBWCWGCD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX expressed in Sf9 cells using FS-3 as substrate measured after 1 hrs by fluorescence based assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 513.78, ALogP 5.12, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cncc(C#N)c2)s1
InChIKey: MEPHRUPYVWSSFU-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 352.38, ALogP 2.44, HBA 8, HBD 1, PSA 113.68, QED 0.77
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CCN(c4cccc(OCc5ccc(Cl)c6c5OCC6)n4)C=N3)n(C[C@@H]3CCO3)c2c1
InChIKey: OEKKDPCNSYYFRZ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 607.04, ALogP 4.49, HBA 10, HBD 1, PSA 114.54, QED 0.29
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3-c3ccccn3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: VEGZNMSXXBHMPJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.37, ALogP 5.77, HBA 6, HBD 2, PSA 97.11, QED 0.31
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccs2)n2c(nc3cc(Cl)ccc32)N1
InChIKey: ZAALCNCHJWAQNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 387.89, ALogP 4.99, HBA 6, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3cccc(C(F)(F)F)c3)nc2c1F
InChIKey: IADDYWCURKVQJN-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 558.52, ALogP 4.69, HBA 8, HBD 2, PSA 96.78, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(CO)nn(-c3ccccc3)c2n1
InChIKey: HKVJPJPPGZBSPU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.46, ALogP 3.11, HBA 7, HBD 2, PSA 100.71, QED 0.5
Compound (SMILES): CC(C)N1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: IRHFZBPWDOBVQK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cc(-c3ccc4nc5c(c(N6CC[C@H](N)C6)c4c3)CCCCC5)ccn2)cc1.Cl
InChIKey: QZWBKNBOYFGYLJ-FTBISJDPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 24204 nM (pChEMBL 4.619999885559082)
Descriptors: MW 527.69, ALogP 5.25, HBA 7, HBD 2, PSA 101.21, QED 0.34
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCNc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: MYMXYDSTYJHREL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 781.87, ALogP 4.02, HBA 11, HBD 3, PSA 180.75, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C/c4ccccc4)C3=O)cc2)cc1
InChIKey: GAKYIMYUIRRPCI-PXLXIMEGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.54, ALogP 4.92, HBA 5, HBD 2, PSA 95.58, QED 0.5
Compound (SMILES): CN(C)/C=C/C(=O)c1cc2ccc(OCc3cn(Cc4ccc(F)c(F)c4)nn3)cc2oc1=O
InChIKey: YTJZWLBHUIONEM-BQYQJAHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 21710 nM (pChEMBL 4.659999847412109)
Descriptors: MW 466.44, ALogP 3.55, HBA 8, HBD 0, PSA 90.46, QED 0.22
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCS(=O)(=O)CC3)CC4)nc2N1C1CCCC1
InChIKey: BEILSCWVGFIDJL-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 597.74, ALogP 2.35, HBA 10, HBD 1, PSA 128.28, QED 0.51
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(O)c1
InChIKey: GQDAKYXTUUGGNW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 271.36, ALogP 3.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cncc2ccccc12
InChIKey: XQFMLNUPNCXPRN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.83, ALogP 4.26, HBA 3, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)O)cc2)c2c1CCC2
InChIKey: UTWONMBDFCIWRU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.34, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1
InChIKey: PNOPLSUWJWBDPM-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 ( unknown origin )
Measurement: IC50 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 406.47, ALogP 2.25, HBA 8, HBD 1, PSA 89.98, QED 0.48
Compound (SMILES): O=C(NCc1cccnc1)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIKey: FCUDWGSHVIZNIL-UIOOFZCWSA-N
Target: Peptidyl-prolyl cis-trans isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q63J95
Assay: Inhibition of TEV cleavable N-terminal His6-tagged Burkholderia pseudomallei MIP expressed in Escherichia coli BL21 gold (DE3) cells using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate by chymotrypsin based coupled assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.64, ALogP 3.09, HBA 5, HBD 2, PSA 108.47, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cccc(F)c3)nc2C)ccc1OC
InChIKey: LMZDBBJEIANLLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.61, ALogP 4.48, HBA 6, HBD 1, PSA 88.6, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccccc4C(=O)NN)n3)cc2)CC1
InChIKey: MGPNQCUHKOUGKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 40 mins by radiometric kinase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 436.5, ALogP 2.46, HBA 8, HBD 4, PSA 111.44, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cccc(F)c5)c4)c3c2)c1
InChIKey: CAYAUSGOGZJDQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 519.53, ALogP 5.62, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): CC1=NN(c2ccc(C(=O)NCCO)cc2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: VLRPMOCBBHORCH-WJDWOHSUSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 338.37, ALogP 1.54, HBA 4, HBD 3, PSA 97.79, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)c(F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: XQYXAGOVMRYFIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 25.36 nM (pChEMBL 7.599999904632568)
Descriptors: MW 588.71, ALogP 5.32, HBA 9, HBD 5, PSA 154.57, QED 0.1
Compound (SMILES): C[C@H]1CCCN1Cc1nc2ncc(NC(=O)c3ccc(-c4cnccn4)cc3F)cc2[nH]1
InChIKey: GDOHUGMONNKLJC-AWEZNQCLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 431.48, ALogP 3.79, HBA 6, HBD 2, PSA 99.69, QED 0.5
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: PRQXIAYHPMEOGI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.29, ALogP 4.71, HBA 5, HBD 2, PSA 84.22, QED 0.48
Compound (SMILES): COc1cc(C(=O)N(CC[C@H]2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OCCOCCNC(=O)CCCCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)c1OC
InChIKey: ASFACMLWNARPPP-LOXUBLDWSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to NanoLuc tagged human wild type ACKR3 expressed in HEK293G cells using furimazine as NanoLuc substrate preincubated for 1 hr in dark in presence of (R)-N-(3-(2-fluorophenyl)-2methylallyl)-3,4,5-trimethoxyN-(2-(1-methylpyrrolidin-2yl)ethyl)benzamide followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 930.92
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NCCCOCCO)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: FVTNIMUJXCXWCE-HSZRJFAPSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 534.62, ALogP 2.47, HBA 9, HBD 6, PSA 157.73, QED 0.18
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1nccc1-2
InChIKey: BRONFOWTLYKACL-OZIFAFRSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.48, ALogP 3.16, HBA 6, HBD 2, PSA 68.18, QED 0.67
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)Oc4cccc5ccccc45)CC[C@H]3[C@H]12
InChIKey: GRGLNEZWRUNMSK-WIVJGNOOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 548.76, ALogP 6.78, HBA 5, HBD 2, PSA 75.99, QED 0.31
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: WKNDNZWCVRRVOI-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.57, ALogP 5.9, HBA 2, HBD 1, PSA 49.41, QED 0.5