lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(N3CCC(NC(=O)CCl)CC3)cc2)ncc1F
InChIKey: AGRCPUMFBMFMPU-HRAATJIYSA-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 519.02, ALogP 4.09, HBA 7, HBD 2, PSA 99.69, QED 0.51
Compound (SMILES): CC(C)CC1CN(C(=O)c2ccc(C(=O)N3CC(CC(C)C)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: CHMVTJYQAMXOAH-YBCSGRNESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 702.94, ALogP 6.5, HBA 4, HBD 2, PSA 98.82, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@@H]1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@H]1c1ccccc1
InChIKey: FUSMULTWGDSXAX-MVBWODGOSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]UR-MK299 from human Y1 receptor expressed in human SK-N-MC cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 991.21, ALogP -1.76, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): COc1ccc(Cn2ncnn2)nc1-c1cccc(OC(F)F)c1
InChIKey: WZPUWOWFOCNUEW-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 333.3, ALogP 2.39, HBA 7, HBD 0, PSA 74.95, QED 0.69
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CC1CCOC1
InChIKey: WIQGAIWGOIZJGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.35, ALogP 0.63, HBA 7, HBD 3, PSA 136.12, QED 0.63
Compound (SMILES): C#CCN(C)CCCOc1ccc(N(CC)C(=O)c2cc(C(C)C)c(O)cc2O)cc1Cl
InChIKey: UGMCCVYCFXAQTN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.99, ALogP 4.88, HBA 5, HBD 2, PSA 73.24, QED 0.39
Compound (SMILES): CCCN1CCC(CNC(=O)c2ccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)cc2)CC1
InChIKey: NUDSBCZECCZJDE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 618.85, ALogP 5.39, HBA 8, HBD 2, PSA 99.69, QED 0.23
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CC(NC(=O)OC(C)(C)C)C4)nn23)cc1OC
InChIKey: JBUQETCUEFIUEH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.5, ALogP 2.76, HBA 8, HBD 1, PSA 107.29, QED 0.63
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5cc6ccccc6[nH]5)C4)ncnc3n2)cc1F
InChIKey: KEXCTXHAIIENRE-IBGZPJMESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 483.55, ALogP 4.28, HBA 6, HBD 2, PSA 91.73, QED 0.39
Compound (SMILES): COc1cc(-c2scnc2C)cc(OC)c1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: CALGVIRTTPEDRQ-LJFZDNNRSA-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 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 583.71, ALogP 2.55, HBA 9, HBD 3, PSA 153.88, QED 0.41
Compound (SMILES): Clc1ccc(-c2csc(N/N=C(/CSc3nc4ccccc4s3)c3ccccc3)n2)c(Cl)c1
InChIKey: GJCRCJWYRLBQBU-BRPDVVIDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of recombinant human MAO-A using tyramine hydrochloride as substrate by Ampliflu red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.53, ALogP 8.34, HBA 7, HBD 1, PSA 50.17, QED 0.13
Compound (SMILES): C[C@H]1NC(=O)c2cc(N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YBKZXQIAHZXKIW-IMAQRSJWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 935.08, ALogP -0.4, HBA 11, HBD 13, PSA 350.08, QED 0.03
Compound (SMILES): N#Cc1ccc(-c2cncc(C(F)(F)F)c2)cc1F
InChIKey: GRYUJUBIRKJUDP-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 266.2, ALogP 3.78, HBA 2, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCc1ccc(Cl)c(Cl)c1
InChIKey: RWQZPKYWDSUSTB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 454.16, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KWBWWXSANARIQL-IYERYRBDSA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 495.97, ALogP 1.76, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)=O)CC3)nc2N1Cc1cc(C)cs1
InChIKey: MCDYUDVJKXYKNA-RUZDIDTESA-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 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 632.79, ALogP 3.41, HBA 10, HBD 1, PSA 114.45, QED 0.4
Compound (SMILES): CNc1cc[n+](CC(=O)Nc2ccc3c(cnn3-c3ccccc3OC)n2)cc1.O=C[O-]
InChIKey: GRRBXILKSOWZGM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 389.44, ALogP 2.4, HBA 6, HBD 2, PSA 84.95, QED 0.49
Compound (SMILES): CC1(N)CCN(c2ncc(Sc3cccc(Cl)c3Cl)n3nccc23)CC1
InChIKey: JNNODVFSEPFIIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.36, ALogP 4.5, HBA 6, HBD 1, PSA 59.45, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(Cl)ccc3n2[C@@H]1c1cocn1
InChIKey: NNVBWAVPOXJKEF-OAHLLOKOSA-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 = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 358.79, ALogP 3.53, HBA 7, HBD 1, PSA 82.18, QED 0.72
Compound (SMILES): COc1ccc(CN(C(=O)CCl)C(C(=O)NC2CCCCCC2)c2ccc(OC)cc2)cc1
InChIKey: LTODONMYCSAEAZ-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.01, ALogP 4.85, HBA 4, HBD 1, PSA 67.87, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2F)nc1NCc1cccs1
InChIKey: QMBZOCSIYWAUBO-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.46, ALogP 4.45, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)cc1
InChIKey: BYQLOPDFWVASHS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 489.62, ALogP 4.39, HBA 8, HBD 4, PSA 103.44, QED 0.22
Compound (SMILES): CC(=O)c1ccc2c(c1)N(C(=O)CSC#N)c1ccccc1S2
InChIKey: SECRSTYVPYWRNE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 340.43, ALogP 4.23, HBA 5, HBD 0, PSA 61.17, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: MBWOZBIFKKIYPR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.59, ALogP 4.15, HBA 8, HBD 3, PSA 146.16, QED 0.23
Compound (SMILES): COc1ccccc1CN(C)C(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIKey: KICWUCVHRSAASF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6I4
Assay: Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged USP3 (1 to 131 residues) (unknown origin) expressed in Escherichia coli BirA assessed as dissociation constant by SPR analysis
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 443.89, ALogP 2.73, HBA 6, HBD 1, PSA 101.73, QED 0.57
Compound (SMILES): Cc1cccc(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1
InChIKey: HIVVWEGAEKNMBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 299.38, ALogP 4.91, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2F)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: BGVLHDSLWIGMBY-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.79, ALogP 3.83, HBA 4, HBD 2, PSA 70.56, QED 0.73
Compound (SMILES): Cc1cnn(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1
InChIKey: XVNLLFGUHDNLEI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 289.34, ALogP 3.33, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): O=C(NCc1cn2cc(C3COCCN3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: YXPYTBMCNNHPAF-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 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 404.43, ALogP 0.93, HBA 8, HBD 2, PSA 102.03, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: XWKMAYATWHDBJP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.57, ALogP 3.73, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): [3H]CC([3H])(C[3H])C([3H])[C@H](N)COc1ccc2c(c1)[nH]c(=O)c1cnccc12
InChIKey: ATCROYCGFZTPSQ-QVNZHNTOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa-tagged recombinant human AAK1 using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate assessed as reduction in AP2M1 phosphorylation incubated for 3 hrs in presence of ATP by fluorescence based assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 311.39, ALogP 2.83, HBA 4, HBD 2, PSA 81, QED 0.71
Compound (SMILES): O=C(O)CC(=O)NC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: QXOHDXHLDDURKI-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibition constant incubated for 60 mins in presence of NAAG
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 592.34, ALogP -0.01, HBA 6, HBD 7, PSA 211.23, QED 0.09
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)CCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: IIXYSQRKBXFXRH-KDXMTYKHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 897.51, ALogP 8.56, HBA 11, HBD 4, PSA 181.05, QED 0.08
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCNC(=O)c2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
InChIKey: AAGMQVFKPKFXDV-JMSRYGQUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 947.13, ALogP 7.54, HBA 11, HBD 7, PSA 223.43, QED 0.05
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(C(=O)O[C@@H]5[C@@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC[C@H]6O[C@H]5O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: SHYSVHSGJVNSLX-MQPGLQCDSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of arginase 2 in human LNCaP cells
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1571.1
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(OCCOCCOCCN)c3)oc12
InChIKey: QZLRMDUBKSOAMN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 81.67 nM (pChEMBL 7.090000152587891)
Descriptors: MW 527.55, ALogP 4.15, HBA 9, HBD 1, PSA 111.61, QED 0.2
Compound (SMILES): CC(C)n1ncc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(F)cc4)c3)nc21
InChIKey: KUPQLJMVLIYSKM-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 564.41, ALogP 3.52, HBA 8, HBD 6, PSA 199.79, QED 0.17
Compound (SMILES): CC(C)C[C@H](CF)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FIVWKNZKXNNFCW-KXQKXUNCSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.1, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): COCCOCCn1c(C(=O)O)c2c3ccc(Cl)c(c31)-c1c(cnn1C)CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCC2
InChIKey: UPBTWSJCUIGFRS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 746.3, ALogP 7.63, HBA 10, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): C=CC(=O)NCc1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: MOILERNGFUUEDE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.63, ALogP 2.81, HBA 8, HBD 2, PSA 91.85, QED 0.37
Compound (SMILES): Nc1cc2cccc(F)c2c(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1
InChIKey: LYDXJKYVKDPEOE-XWRDYELXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 610.08, ALogP 5.25, HBA 8, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): CCCOc1ccc(C(=O)/C=C/c2cc(Cl)c(OC)cc2OC)cc1
InChIKey: NGQKJSHZKCXAQJ-JXMROGBWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.84, ALogP 5.04, HBA 4, HBD 0, PSA 44.76, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCOCC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: JCALTRUJZUJVNM-OAQYLSRUSA-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 addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 548.65, ALogP 3.62, HBA 11, HBD 1, PSA 121.98, QED 0.44
Compound (SMILES): CCOc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1
InChIKey: LIZGTJPPOJGDHW-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.43, ALogP 5.05, HBA 4, HBD 1, PSA 72.31, QED 0.69
Compound (SMILES): Fc1ccc(-c2nc3ccccn3c2-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: TVNDXMCSDPZNNX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.29, ALogP 5.75, HBA 5, HBD 0, PSA 48.01, QED 0.36
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)c4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: LXTDDWSYQKHDKA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase II alpha
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.37, ALogP 6.33, HBA 5, HBD 3, PSA 104.31, QED 0.29
Compound (SMILES): Oc1ccc(Cc2cc3cccc(O)c3o2)c(O)c1
InChIKey: WKTUWWATIGJXHH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 3.14, HBA 4, HBD 3, PSA 73.83, QED 0.66
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(ccn2C(=O)c2ccc(F)cc2)c1
InChIKey: JLHKGLHELXIFEK-NIRWWMADSA-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 445.54, ALogP 5.81, HBA 3, HBD 2, PSA 63.13, QED 0.53
Compound (SMILES): COc1ccc(CCOc2c(F)ccc3nc(C(=O)NCc4ccc(F)c(C)c4)[nH]c(=O)c23)cc1
InChIKey: SDNJCCVGVQBNKQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 479.48, ALogP 4.07, HBA 5, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1c[nH]cn1
InChIKey: GOBKDOPCDPTXFF-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.29, ALogP 2.93, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): Cl.OC[C@H]1N[C@H]([C@@H](O)CCCCCCc2ccc(Cl)cc2)[C@@H](O)[C@@H]1O
InChIKey: PHFUMECMIORBCA-JYVUFNORSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.88, ALogP 1.25, HBA 5, HBD 5, PSA 92.95, QED 0.43
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: NMYGYOKYQBENRX-RTBURBONSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.55, ALogP 4.63, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(OC(=O)N3CCCCC3)cccc12
InChIKey: WPZXTEAEXAJKLC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.59, ALogP 5.94, HBA 3, HBD 1, PSA 48.57, QED 0.6
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1CO[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O
InChIKey: NHSZZUZEAANITA-IJWBKCLRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 726.64, ALogP 4.04, HBA 15, HBD 7, PSA 242.88, QED 0.06
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: PMJVDABCRNPWGO-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 575.98, ALogP 2.77, HBA 12, HBD 3, PSA 144.23, QED 0.27
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Br)[nH]c12
InChIKey: FNXKUVSFZIJUJO-MARJHAEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): Fc1ccc(-c2nn3c(c2-c2ccnc4[nH]ncc24)CCCC3)nc1
InChIKey: CQSNKLFDTUZMHM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 334.36, ALogP 3.36, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1c[nH]c2ccccc12
InChIKey: GYFPMYGXIZBADI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 330.19, ALogP 4.57, HBA 1, HBD 3, PSA 56.92, QED 0.63
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1nnccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: GQZVJOGZLKPYTR-SFHVURJKSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.41, ALogP 4.74, HBA 4, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)C[C@H](N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3ccccc3o1)C2
InChIKey: NDHJABNMYOMGPH-AREMUKBSSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 597.13, ALogP 5.61, HBA 6, HBD 1, PSA 98.08, QED 0.21
Compound (SMILES): CCN(CC)CCCC(C)NCC(=O)Nc1cc(C)cc2cccnc12
InChIKey: RNEIAGSODGPTBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 356.51, ALogP 3.58, HBA 4, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): C[C@@H](c1cccc(F)c1)n1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIKey: NJKMJALOBLNOQC-LBPRGKRZSA-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 472.3, ALogP 5.41, HBA 5, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc(Cl)cc1
InChIKey: FBQYFMLAMKZBDQ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.77, ALogP 3.86, HBA 3, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): O=C(/C=C/c1cc(O)cc(O)c1)c1ccc(O)cc1O
InChIKey: ZSMOFGFLBCKTKA-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO using xanthine as substrate assessed as decrease in uric acid level measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(-n3cnc4ccc(-c5ccc(OCCCN)nc5)nc43)cc21
InChIKey: XEPOXVVDTJYHAF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.55, ALogP 2.53, HBA 8, HBD 1, PSA 116.23, QED 0.42
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCC(=O)O)c21
InChIKey: MITKVBIKEUXHAU-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 808.86, ALogP 3.65, HBA 15, HBD 5, PSA 271.42, QED 0.06
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1coc2cccc(O)c2c1=O
InChIKey: AXRHKFNLYBYRCV-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 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 297.27, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): COc1cc(CN[C@@H]2C[C@H]2c2ccccc2)cc(OC)c1OC
InChIKey: LPWCTMNSWOZKIA-JKSUJKDBSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 313.4, ALogP 3.36, HBA 4, HBD 1, PSA 39.72, QED 0.85
Compound (SMILES): Cc1ccc(N)c(NC(=O)c2ccc([C@H](C)n3nc(-c4ccc(CN(C)C)cc4)ccc3=O)cc2)c1
InChIKey: NKZMKGOVUMGDTE-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 481.6, ALogP 4.72, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): COc1ccc2sc(C(=O)N(C)N(C)c3cc(F)cc(F)c3)cc2c1
InChIKey: VXUYNGXZVVNYDI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 362.4, ALogP 4.31, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): COc1cc(COc2cc(OCc3cccc(-c4ccccc4)c3OC)ccc2CNCCNC(C)=O)ccn1
InChIKey: IORXDYYJPKAMDT-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 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 541.65, ALogP 5.15, HBA 7, HBD 2, PSA 90.94, QED 0.21
Compound (SMILES): CN1CCN(c2cnc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: UBUJLBVNZCRWPX-NVNXTCNLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCO
InChIKey: CHPLSLUWPISLOE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.55, ALogP 4.09, HBA 7, HBD 1, PSA 73.06, QED 0.47
Compound (SMILES): CCC1CN(C(=O)NCC(F)(F)F)CC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: GSLPBTSRPLOBRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.42, ALogP 2.77, HBA 4, HBD 2, PSA 77.15, QED 0.84
Compound (SMILES): CCC(NC(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: PTAGIEIEUOQCPA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.52, ALogP 4.34, HBA 6, HBD 2, PSA 113.94, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(N[C@H]4CCC[C@H]4O)c23)ccc1N(C)CCN(C)C
InChIKey: LXNNWXIWNJJJNZ-WIOPSUGQSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 540.67, ALogP 5, HBA 8, HBD 3, PSA 106.76, QED 0.24
Compound (SMILES): COc1ccc(-c2sc(NC(=O)Cc3ccccc3)nc2C)cc1NS(=O)(=O)c1cccc(F)c1
InChIKey: IGHSXBHCGWGKMD-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 511.6, ALogP 5.25, HBA 6, HBD 2, PSA 97.39, QED 0.34
Compound (SMILES): N[C@@H]1CCN(c2ccnc3cc(Cl)ccc23)C1
InChIKey: FJDYLFLOLRRGFQ-SNVBAGLBSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 247.73, ALogP 2.43, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncn(C4CCCCC4)c3n2)nc1
InChIKey: PYPZDIPJTZEVBD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 532.67, ALogP 5.19, HBA 9, HBD 3, PSA 131.06, QED 0.3
Compound (SMILES): CCCCCCNc1nc(NCCCN(C)C)nc2ccc(-c3ccccc3)cc12
InChIKey: NGYDGLMAQQRJTK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 405.59, ALogP 5.65, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)cc(F)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: FUWXNWLFYOEPCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 594.03, ALogP 5.75, HBA 9, HBD 4, PSA 134.67, QED 0.18
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3n[nH]c4ccccc34)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: XCYYXVGZPKYARW-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 480.31, ALogP 4.59, HBA 6, HBD 3, PSA 112.9, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(n3[se]c4ccccc4c3=O)CC2)cc1
InChIKey: BQIPDFGLUICWQR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using protease substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 5 mins by FRET based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 464.41
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccn3)nn2C(=O)C(C)(C)C)cc1
InChIKey: VIDTVJXJNNXQMK-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.44, ALogP 3.65, HBA 7, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1[C@@H](C)c1ccccc1OC(F)(F)F
InChIKey: PPMUOCIPRQOBKQ-NSHDSACASA-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 570.33, ALogP 6.62, HBA 6, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H]3CCCc4[nH]ncc43)ccc2nc1N
InChIKey: YEADOMAJOBBXBU-JOCHJYFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) using histone H4 peptide assessed as inhibition constant preincubated for 24 hrs followed by substrate addition and measured for 2 hrs in the presence of SAM by MTase-Glo Methyl Transferase Assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 480.49, ALogP 4.98, HBA 5, HBD 2, PSA 100.79, QED 0.43
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-c2ccn(C)n2)cc1
InChIKey: OGPHSLXZCKRAAL-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 484.56, ALogP 2.48, HBA 9, HBD 1, PSA 108.32, QED 0.4
Compound (SMILES): CC(C)OC(=O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1cccnc1
InChIKey: OYOSMKDITKQNPZ-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 (unknown origin)/PD-L1 (unknown origin) interaction by HTRF binding assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 639.97, ALogP 6.72, HBA 7, HBD 2, PSA 89.91, QED 0.16
Compound (SMILES): COc1cccc2c1nc(N)n1nc([C@H]3C[C@H](c4ccc(C(C)(C)O)cn4)C3)nc21
InChIKey: PJNTVXVTALKCEH-JOCQHMNTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH58261 from recombinant human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.47, ALogP 3.15, HBA 8, HBD 2, PSA 111.45, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: UCADOYBDKMCAKG-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 3367.85
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(O)cc1
InChIKey: SJYOZHMEVKVOEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 271.36, ALogP 3.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Cc1cc(CN2CCN(C)CC2)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: UCOBNZKGAQWMGD-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 457.57, ALogP 4.29, HBA 4, HBD 2, PSA 72.88, QED 0.55
Compound (SMILES): C=CC(=O)N1CCc2sccc2C1c1cccc(C)c1
InChIKey: HGEQACCLMBXBRY-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 15450 nM (pChEMBL 4.809999942779541)
Descriptors: MW 283.4, ALogP 3.72, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Sc1nnc(-c2c[nH]c3ccccc23)n1/N=C/c1cccc(Br)c1
InChIKey: ZAEJFWCQZAIGKP-AWQFTUOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 398.29, ALogP 4.36, HBA 5, HBD 2, PSA 58.86, QED 0.4