lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FTBIVMGJNYJKIW-ZIIUXZDHSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1721.91
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccc(S(=O)(=O)Nc2cc(F)cc3cccnc23)nc1
InChIKey: JIRVELURMYQGKV-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 459.59, ALogP 4.49, HBA 6, HBD 2, PSA 87.22, QED 0.44
Compound (SMILES): CCNc1nc(N)nc2cc(-n3cccn3)ccc12
InChIKey: ALDIQVRNFUIGBC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 254.3, ALogP 1.83, HBA 6, HBD 2, PSA 81.65, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)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](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)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: GGUBVDGYGDEJGL-SJRCXTFVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 2686.97
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIKey: QLONMNKKVKTOHQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.65, ALogP 5.41, HBA 7, HBD 3, PSA 124.16, QED 0.27
Compound (SMILES): Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCCO2
InChIKey: JOMBGXFENCGRHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.58, ALogP 3.86, HBA 9, HBD 3, PSA 123.22, QED 0.35
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4ccccc34)no2)CCCN1c1ccc(F)cc1
InChIKey: INPXXSBDQZLXKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 1209.4 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.43, ALogP 5.47, HBA 4, HBD 0, PSA 59.23, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4C[C@H](N)C[C@H](C(F)(F)F)C4)c23)c1
InChIKey: WUSZGZSHIMXCHY-QWHCGFSZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 420.83, ALogP 3.87, HBA 5, HBD 2, PSA 94.62, QED 0.66
Compound (SMILES): O=C(NCCO)c1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: CPYNQMAQWCCTEC-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 499.58, ALogP 2.13, HBA 9, HBD 4, PSA 138.05, QED 0.23
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: HDIDRNXEQYSREK-JJLCTKRUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1239.25
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3cc(O)ccc3o1)C2
InChIKey: ZEQILZYGPWBUTM-UHFFFAOYSA-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 613.13, ALogP 5.32, HBA 7, HBD 2, PSA 118.31, QED 0.21
Compound (SMILES): N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCCC1
InChIKey: IJUQEKOTVDZYMN-RABCQHRBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 525.57, ALogP 1.78, HBA 5, HBD 3, PSA 131.4, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: OWDDFDCTOXWCPW-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 374.9, ALogP 4.96, HBA 6, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1
InChIKey: FRWCPHGQBFRFLJ-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 353.3, ALogP 4.86, HBA 3, HBD 1, PSA 80.44, QED 0.61
Compound (SMILES): C[C@@H]1CCC2[C@@H](C)[C@@H](OCCN(CCO[C@H]3O[C@@H]4O[C@@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64OO5)C(=O)CCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4
InChIKey: ZLJLKXURBBWTFW-RJHWUJBZSA-N
Target: PCNA-associated factor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15004
Assay: Binding affinity to PCLAF (unknown origin) assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1035.24
Compound (SMILES): O=C1C2=CC=CC3NN=C(c4ccccc41)C23
InChIKey: HJJSEANNATVFNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 222.25, ALogP 1.67, HBA 3, HBD 1, PSA 41.46, QED 0.73
Compound (SMILES): CCCNC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2n1
InChIKey: JRCJKWFIFCZKTB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.53, ALogP 3.58, HBA 6, HBD 1, PSA 83.48, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(-c2cc(CCCC)on2)cc1
InChIKey: PBVZSUKUHPWHPD-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 mediating gene expression in human MCF7 cells incubated overnight by luciferase reporter assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 270.33, ALogP 3.81, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)o2)cc1=O
InChIKey: HUAFIQJRZLYLOU-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 568.97, ALogP 5.64, HBA 9, HBD 1, PSA 117.07, QED 0.26
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1
InChIKey: BOYPCUXWTJFCQF-WOJGMQOQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 482.36, ALogP 5.17, HBA 6, HBD 0, PSA 71.86, QED 0.38
Compound (SMILES): CO[C@H](CNC(=O)/C=C/c1ccc(O)cc1)c1ccc(O)c(O)c1
InChIKey: PWVYDEWJGSOBQD-MDGVGCGJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: EC50 = 23140 nM (pChEMBL 4.639999866485596)
Descriptors: MW 329.35, ALogP 2.32, HBA 5, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN(C)CCN(C)C)o4)cc3OC)nc2N1C1CCCC1
InChIKey: DEGJXEBDPRUGAW-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 addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 563.71, ALogP 3.78, HBA 11, HBD 1, PSA 115.99, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2CC(=O)O)cc1-c1ccc(Cl)cc1
InChIKey: JJBSUXIAXUGFTM-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 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 379.84, ALogP 5.19, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): CN1C=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC1=O
InChIKey: MILYVJHFQZBFLE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.82, ALogP 3.91, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCCN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1.Cl.Cl
InChIKey: WUZBJJRQSBLGLH-ROPHLPQBSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 554.7, ALogP 3.87, HBA 6, HBD 2, PSA 111.87, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1
InChIKey: KMAKPJNWEANMFI-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 472.59, ALogP 2.67, HBA 7, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)NC1CCc2ccc(F)cc21)C3
InChIKey: OUJIFCXNOSSUIZ-NVHKAFQKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR overexpressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 558.08, ALogP 5.79, HBA 6, HBD 1, PSA 72.17, QED 0.35
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: OTVAJNZWRVQKOM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 323.36, ALogP 2.91, HBA 5, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2F)CC(=O)N1
InChIKey: ZKFRFZZMKNAWMO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.81, ALogP 4.1, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cn1)c1cccc(NS(=O)(=O)C2CC2)n1
InChIKey: FVMRAKHTXIJUTE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.53, ALogP 3.36, HBA 6, HBD 2, PSA 113.94, QED 0.59
Compound (SMILES): O=C1NC(N[C@@H]2CCCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-AOVYYNQDSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): Cc1nnc(-c2ccc(-c3cccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: WVEMQMZNHLSZPR-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 431.41, ALogP 4.37, HBA 5, HBD 1, PSA 79.46, QED 0.66
Compound (SMILES): O=C1CNC(=S)N1/N=C/c1ccc(Br)s1
InChIKey: JQVQSMGBNHFKNL-QDEBKDIKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 304.19, ALogP 1.56, HBA 4, HBD 1, PSA 44.7, QED 0.67
Compound (SMILES): c1ccc2ncc(CNc3cncc(-c4cnc5ccccn45)c3)cc2c1
InChIKey: IRZGCVJWGOUXRP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NSRYNOHNUXUUDZ-PUQAZJADSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1867.13
Compound (SMILES): CC(C)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RFYKXNFMNVLPLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 557.51, ALogP 4.85, HBA 3, HBD 2, PSA 112.51, QED 0.34
Compound (SMILES): N#Cc1ccc(N(CCCCCSc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: AQWQDAWTUAGYGP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.5998 nM (pChEMBL 9.220000267028809)
Descriptors: MW 379.49, ALogP 4.09, HBA 7, HBD 1, PSA 77.97, QED 0.45
Compound (SMILES): N#Cc1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: KTITUXPZGXKXGO-FCHUYYIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 438.54, ALogP 4.1, HBA 6, HBD 3, PSA 98.53, QED 0.42
Compound (SMILES): CN1CCC(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: DYBRCDUVXHJNFH-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 355.47, ALogP 2.05, HBA 6, HBD 2, PSA 69.62, QED 0.83
Compound (SMILES): COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccn2)Cc2ccccn2)C[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: LCQOMXBTAAQLRZ-IHLOFXLRSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial NDM-1 (unknown origin) using nitrocefin as substrate
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 580.69, ALogP 4.48, HBA 8, HBD 0, PSA 94.09, QED 0.23
Compound (SMILES): CCOC(=O)c1nc(NCc2ccccc2OC)c2c(C)noc2n1
InChIKey: GUBOCFWEBRPNDM-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 342.36, ALogP 2.72, HBA 8, HBD 1, PSA 99.37, QED 0.68
Compound (SMILES): N#Cc1ccc(/C(=C\CCc2ccc(F)cc2)n2cncn2)cc1
InChIKey: YYVLEXMHDNXBHZ-QBROUFQSSA-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 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.36, ALogP 3.81, HBA 4, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(-c2nn3ccccc3c2Cc2coc(C)n2)cn1
InChIKey: GWNCFDGZTVJRDP-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.45, ALogP 4.13, HBA 6, HBD 0, PSA 59.46, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OCO[C@]2(C)CNCCCCc1ccccc1
InChIKey: RVUJQNGLZGJMOR-CWJKEVGVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 331.5, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): O=C(NCCO)c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: KUNPWBGJIQICBE-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 = 35.78 nM (pChEMBL 7.449999809265137)
Descriptors: MW 407.35, ALogP 3.06, HBA 6, HBD 2, PSA 97.48, QED 0.62
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CNCCO)c(-c3ccccc3)n2)n1
InChIKey: WXEBRFBENZFFIR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 52.29 nM (pChEMBL 7.28000020980835)
Descriptors: MW 611.8, ALogP 3.69, HBA 11, HBD 3, PSA 106.84, QED 0.22
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)n1ccc2cccnc21
InChIKey: HVYNCNZJQZOKFM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.14, ALogP 3.74, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@@H](N)C2)n2nccc2n1
InChIKey: CEWWVKCNKXKZPU-MNOVXSKESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 259.36, ALogP 2.14, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccccc21
InChIKey: FXWVULSRVODOHD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 323.46, ALogP 2.24, HBA 3, HBD 1, PSA 54.34, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)O)c(C(=O)O)c3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: QYZKBZAQQXWWOX-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 = 565.6 nM (pChEMBL 6.25)
Descriptors: MW 527.32, ALogP 5.79, HBA 8, HBD 3, PSA 143.76, QED 0.26
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)cc1OC
InChIKey: IQWMYJBSGSTGDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 535.4, ALogP 4.28, HBA 7, HBD 1, PSA 87.38, QED 0.34
Compound (SMILES): COc1c(C)cc(N2C[C@@H](O)[C@@H](O)C2=O)cc1/C=C/c1ccc(Cl)cc1
InChIKey: HMEZTOZNZTWJET-YNDRMARASA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Binding affinity to SA sensor chip immobilized N-terminal avi-tagged biotinylated TEAD2 YAP binding domain (unknown origin) assessed as binding constant by SPR analysis
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 373.84, ALogP 2.9, HBA 4, HBD 2, PSA 70, QED 0.81
Compound (SMILES): Cc1cc(C(=O)O)c(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)o1
InChIKey: SACFKAQHYIPQQI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.52, ALogP 4.7, HBA 5, HBD 1, PSA 83.22, QED 0.56
Compound (SMILES): CN(C)c1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: SCENVWOPYPGNEC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 470.54, ALogP 2.68, HBA 8, HBD 4, PSA 144.19, QED 0.3
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(C#N)n2)[C@H](C)C1
InChIKey: AFODACVBVYKBHF-HUUCEWRRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 403.49, ALogP 2.65, HBA 6, HBD 3, PSA 109.73, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-c2cc(C(=O)NCCN3CCN(C)CC3)c3cnn(-c4ccc5ccccc5c4)c3n2)c1
InChIKey: RSPMDKSJFKENAC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.67, ALogP 4.83, HBA 6, HBD 1, PSA 66.29, QED 0.35
Compound (SMILES): COc1ccc(-c2noc(C(=O)NC(C#N)Cc3ccc(C(=O)N4CC5(COC5)C4)cc3)n2)cc1OC
InChIKey: ODHZSXUYALGJKC-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.52, ALogP 2.09, HBA 9, HBD 1, PSA 139.81, QED 0.49
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cc2)C[C@H]1F
InChIKey: YGOMDEPURZKKQR-QZTJIDSGSA-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 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 415.9, ALogP 3.6, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): Cc1ccc(-c2cncc(C(=O)NCc3ccc(C(=O)NO)cc3)c2)c(F)c1
InChIKey: PSYQFKVOPBGHPQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 379.39, ALogP 3.25, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cnn(C)c4)c4cc[nH]c4n3)cc2)CC1
InChIKey: NZEUXDKHAYSVEG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 388.48, ALogP 2.85, HBA 7, HBD 2, PSA 77.9, QED 0.56
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@H](F)C[C@@H]4C)cc3n2)c(C)c1
InChIKey: ZOAWOBXDZKVCTI-WMLDXEAASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 457.53, ALogP 3.16, HBA 6, HBD 2, PSA 104.29, QED 0.61
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(C#N)csc12
InChIKey: GGRHMKZEBRYXQE-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 376.45, ALogP 3.33, HBA 7, HBD 1, PSA 90.72, QED 0.58
Compound (SMILES): CCn1c2ccc(OC3COC3)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: ZEKDFFFPEMKESY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: IC50 = 2315 nM (pChEMBL 5.630000114440918)
Descriptors: MW 492.6, ALogP 4.32, HBA 6, HBD 1, PSA 86.63, QED 0.4
Compound (SMILES): CC(C)n1nnnc1C(c1ccccc1F)C1CCN(c2cccc(Cl)c2)CC1
InChIKey: NSAPHOZMOZMDRV-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 413.93, ALogP 5.1, HBA 5, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: NCAVLXJPDIQUIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.47, ALogP 1.64, HBA 6, HBD 2, PSA 87.38, QED 0.86
Compound (SMILES): Oc1ccc(-c2ccc(O)c(/C=C/c3cc(O)cc(O)c3)c2)cc1
InChIKey: WXYQUHMRUZEPIW-OWOJBTEDSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 320.34, ALogP 4.35, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): C(=C\c1cccc(Cn2ccnc2)c1)\c1ccccc1
InChIKey: OIPXESVZMGSMLC-KTKRTIGZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibiton of Sprague-Dawley rat testicular microsomal suspension CYP17A1 C17, 20 lyase activity using [1,2-3H]-17alpha-hydroxyprogesterone as substrate incubated for 15 mins in presence of NADPH generating system
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 260.34, ALogP 4.1, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CC(C)c1nn(Cc2nnc(C3CCOCC3)o2)c(=O)c2cc3sccc3n12
InChIKey: UKVFFRLBOCFKIK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.48, ALogP 3.16, HBA 9, HBD 0, PSA 87.45, QED 0.52
Compound (SMILES): COc1cccc(CCNC(=O)c2nc(-c3ccc(OC)c(OC)c3)no2)c1
InChIKey: QQQSERQCCRBPFK-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.4, ALogP 2.73, HBA 7, HBD 1, PSA 95.71, QED 0.64
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2csc(Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: UDUOPLWXKIPDOP-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.81, ALogP 7.68, HBA 4, HBD 0, PSA 30.19, QED 0.27
Compound (SMILES): CCN1CCC[C@@H](Nc2nnc(-c3ccc(Cl)cc3O)n(C)c2=O)C1
InChIKey: XWSINMZKTUUHAC-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human Whole blood cell assessed as reduction in IL-1beta production
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 363.85, ALogP 2.1, HBA 7, HBD 2, PSA 83.28, QED 0.87
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CC[C@H]2O)s1
InChIKey: CLTACXQTYYNOBQ-ZIAGYGMSSA-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 447.9, ALogP 3.12, HBA 9, HBD 2, PSA 119.35, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@H]1CC(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: PSZBBHQYVVVGDN-LNKBOCRRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity of WDR5 (unknown origin) assessed as dissociation constant
Measurement: Kd = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1790.88
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(C(C)C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YIMAKQTUOUEOQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 565.1, ALogP 4.46, HBA 4, HBD 2, PSA 129.58, QED 0.35
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC4CC4)CC[C@H]3[C@H]12
InChIKey: QCGVXYIDCOYAMZ-VVIGMOMWSA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.66, ALogP 4.93, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCC[C@@H]4N)n3)ccc2C1
InChIKey: PZYBLSPLGOUITO-VQTJNVASSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 223.55 nM (pChEMBL 6.650000095367432)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1N1CCCC1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: BZUQKRDISXDPBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.47, ALogP 3.33, HBA 6, HBD 3, PSA 99.49, QED 0.51
Compound (SMILES): CCCN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: OZNBQSZYMOMTGH-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 = 3936 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.43, ALogP 3.24, HBA 4, HBD 3, PSA 72.63, QED 0.67
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccccc4I)cc(c23)C1=O
InChIKey: HWYAVYQUOZTTOI-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 715.45, ALogP 4.44, HBA 10, HBD 2, PSA 149.2, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4n3C)n[nH]2)cc1Cl
InChIKey: VJVUQHRUGDODGV-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 381.82, ALogP 3.88, HBA 5, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): COc1cccc(CC2NC(=O)[C@@H]3CCCN3C2=O)c1I
InChIKey: JXJWEHRWJDWVAY-DTIOYNMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.22, ALogP 1.33, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(Cl)c2)CC1(F)F
InChIKey: DSFAWMBRDMNJJT-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 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 433.89, ALogP 3.9, HBA 4, HBD 3, PSA 73.05, QED 0.57
Compound (SMILES): CCOc1ccccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)CC)C3)CC1
InChIKey: CXIFNIBTDFSMJP-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human muscarinic M1 receptor expressed in HEK293 cells incubated for 3 mins by Calcium flux assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 370.54, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CSc1ccc(NNC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)c(F)c5)cc34)C2)cc1
InChIKey: BGQBBSQXZCZKCL-KRWDZBQOSA-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 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 491.6, ALogP 4.34, HBA 8, HBD 2, PSA 87.97, QED 0.31
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccc4Cl)n3)nc2)o1
InChIKey: GDKMTAYROAHHCK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 389.75, ALogP 3.42, HBA 8, HBD 0, PSA 95.41, QED 0.52
Compound (SMILES): CCN(CCc1ccc(OC)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: PHRGBSWSWQOVKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 5.35, HBA 4, HBD 0, PSA 30.93, QED 0.43
Compound (SMILES): O=C(NCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: LZIYLKDWSGVRDT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 4002 nM (pChEMBL 5.400000095367432)
Descriptors: MW 664.5, ALogP 4.42, HBA 10, HBD 5, PSA 171.07, QED 0.04
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc(F)c(F)c3)C2)c1)C(=O)O
InChIKey: NGCUTDTYGXVFBZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 433.45, ALogP 4.72, HBA 4, HBD 1, PSA 76.07, QED 0.71
Compound (SMILES): Cc1c(OCCN(C)CCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: OUWDZJIZWQEYKX-DORSKGMSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.63, ALogP 5.34, HBA 4, HBD 2, PSA 68.8, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSC/C=C\CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IEZRFWNDHMFKDL-DVLONYMRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to his sumo tagged N-terminal WDR5 (23 to 483 residues) (unknown origin) incubated for 3 hrs by HTRF binding assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1224.43
Compound (SMILES): CCCC1(c2ccc(N)cc2)CC(=O)NC1=O
InChIKey: HJUUVUVUVMMXKE-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 = 77268.06 nM (pChEMBL 4.110000133514404)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.61
Compound (SMILES): C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OCC(F)(F)F)CC1
InChIKey: VVOINVJODKPPLB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 14.48 nM (pChEMBL 7.840000152587891)
Descriptors: MW 589.01, ALogP 6.8, HBA 5, HBD 2, PSA 92.79, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)NCCCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1
InChIKey: UOFXATWSYOZOJM-IBGZPJMESA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 487.51, ALogP 2.7, HBA 7, HBD 4, PSA 164.15, QED 0.35
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4cccc(C(F)(F)F)c4)cs3)N=C2C)cc1
InChIKey: YYYRXAPPWMVAOW-VCHYOVAHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 471.46, ALogP 5.42, HBA 6, HBD 0, PSA 71.86, QED 0.38
Compound (SMILES): Cc1ccc(Sc2c(C3CC3)c(=O)[nH]c(=O)n2COCc2ccccc2)cc1
InChIKey: WCWXDBPPNZOHLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.5, ALogP 4.05, HBA 5, HBD 1, PSA 64.09, QED 0.61
Compound (SMILES): CC(C)c1nn(C2(C(=O)Nc3ncccn3)CC2)c(=O)cc1-c1cc(F)cc(F)c1
InChIKey: MWWZJHTZBXPALX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 1 hrs by ELISA assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 411.41, ALogP 3.23, HBA 6, HBD 1, PSA 89.77, QED 0.7