lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: DFWHOCVEAQNIBM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 51080 nM (pChEMBL 4.289999961853027)
Descriptors: MW 250.32, ALogP 1.88, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1nccs1
InChIKey: PRWXVIIRASLOJH-AATRIKPKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 470.16, ALogP 6.73, HBA 4, HBD 0, PSA 50.27, QED 0.24
Compound (SMILES): O=S(=O)(NC1CCN(CCCOc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: AOPKLAZFEFIGGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.05, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): CN(C)c1ccc(N2C(=O)CN(Cc3ccc(F)cc3)C2=S)cc1Cl
InChIKey: QOMXYWGTPPSRBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.87, ALogP 3.68, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1
InChIKey: ZRJLTBKDYCDLLH-QFYYESIMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 469.26, ALogP 4.18, HBA 5, HBD 1, PSA 87.9, QED 0.69
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cccnn4)cc(Cl)cc32)cc(C)c1F
InChIKey: KTJJDWNZPGHEHD-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 450.95, ALogP 4.36, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): Oc1cc(O)c(-c2n[nH]cc2-c2ccccc2)cc1Cl
InChIKey: CTSYIEVNASGSBC-UHFFFAOYSA-N
Target: Cell cycle histidine kinase CckA (SINGLE PROTEIN), Caulobacter vibrioides
UniProt: Q9X688
Assay: Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escherichia coli in presence of varying levels of ATP measured every 60 secs for 2 hrs by PK/LDH enzyme coupled assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 286.72, ALogP 3.81, HBA 3, HBD 3, PSA 69.14, QED 0.67
Compound (SMILES): Cc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1
InChIKey: VQHNONZGTOMDII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.46, ALogP 5.82, HBA 2, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): COc1cc(C(=O)Oc2cccc(/C=C3\Cc4ccccc4C3=O)c2)cc(OC)c1OC
InChIKey: OIGCWJKBKNSAMY-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 14060 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.46, ALogP 4.75, HBA 6, HBD 0, PSA 71.06, QED 0.32
Compound (SMILES): N#C/C(=C\c1ccc(OCC(=O)O)cc1)c1nc2ccccc2s1
InChIKey: DFFYNCNTRDHZNE-UKTHLTGXSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 336.37, ALogP 3.82, HBA 5, HBD 1, PSA 83.21, QED 0.72
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIKey: YDOAWJHYHGBQFI-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Binding affinity to human PAD2 expressed in HEK293T cells assessed as protein occupancy preincubated for 15 mins followed by ionomycin addition measured after 1 hr in presence of CaCl2 by RIBFA probe based SDS-PAGE analysis
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 459.98, ALogP 5.29, HBA 3, HBD 4, PSA 93.66, QED 0.12
Compound (SMILES): CC(C)N1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: JEKZUGRENKXMTF-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.46, ALogP 3.97, HBA 3, HBD 1, PSA 48.71, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)cc(OCCCCCCCCCCCCC[n+]2cccc3ccccc32)cc1O.[Br-]
InChIKey: PQFZUMNPQUHGHG-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.71, ALogP 7.69, HBA 4, HBD 1, PSA 59.64, QED 0.12
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2ccccc2)C1=O.Cl
InChIKey: RWOFZGGKNYUSFU-UNTBIKODSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.96, ALogP 2.45, HBA 5, HBD 2, PSA 86.27, QED 0.62
Compound (SMILES): COc1cc2c(NC3CC4(CCN(C(C)C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: PCZXRYSXMPNRDU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 546.76, ALogP 6.74, HBA 7, HBD 1, PSA 63, QED 0.28
Compound (SMILES): CCN1CCc2nc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)ccc2C1
InChIKey: XTARFVZRNVMXPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 444.56, ALogP 5.64, HBA 6, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(Cl)cc34)cc2)CC1
InChIKey: AAARORKNKJOILL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.99, ALogP 4.8, HBA 4, HBD 0, PSA 77.3, QED 0.53
Compound (SMILES): N#CC1(CC2CC2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: IOXNMWMNNXUJHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 489.6, ALogP 3.98, HBA 5, HBD 0, PSA 80.54, QED 0.63
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5C#N)ncc34)nn2C2CCOCC2)C1
InChIKey: IGTVRCMVWVWOGL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 481.56, ALogP 3.63, HBA 8, HBD 0, PSA 101.86, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccc3c(c2)CNC3)cc2c1OCC2)C(=O)O
InChIKey: RPZSALSEJZUTRO-NRFANRHFSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 598.71, ALogP 2.2, HBA 8, HBD 7, PSA 195.73, QED 0.1
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIKey: JERNDHHBRFFTNX-KSSFIOAISA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 403.96, ALogP 2.26, HBA 6, HBD 2, PSA 77.31, QED 0.81
Compound (SMILES): CC(=O)O[C@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: PJGMIZSCETWMLA-KIUGYLFESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 680.88, ALogP 2.65, HBA 11, HBD 6, PSA 175.37, QED 0.19
Compound (SMILES): C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)[C@@H](F)C1
InChIKey: UDXYTRLHPLDWEW-KBPBESRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 413.46, ALogP 2.03, HBA 9, HBD 2, PSA 105.79, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: XLRGWOQAKMIFSL-FVVBACEJSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 547.66, ALogP 6.24, HBA 7, HBD 3, PSA 115.29, QED 0.2
Compound (SMILES): CC(C)=CCCC(C)=CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZOMIAAFUFNLRMF-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.34, ALogP 2.58, HBA 5, HBD 4, PSA 145.77, QED 0.36
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)n1
InChIKey: XEMDRLXRJOVYGU-NGQVCNFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 592.55, ALogP 3.91, HBA 6, HBD 1, PSA 119.29, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FJAHOHMHMOOEFS-ATHUSUEXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 821.98, ALogP -2.19, HBA 12, HBD 9, PSA 315.31, QED 0.11
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(N)=O)cc5)cnc4cn3)cc2)CC1
InChIKey: TWYKNRDHNFNBDF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 440.51, ALogP 2.55, HBA 6, HBD 1, PSA 96.83, QED 0.53
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: FNWSFNYSFQMFLL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.42, ALogP 4.08, HBA 5, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)SC1=S
InChIKey: LQWONJSLAABSHL-UNOMPAQXSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 422.53, ALogP 4.37, HBA 5, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(C)cc1C(F)(F)C(=O)NNc1ccccc1
InChIKey: GDWSFZNAUFAEEI-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Competitive inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli assessed as reduction in urea production by measuring dissociation constant for enzyme-inhibitor complex using L-arginine as substrate by Berthelot colorimetric method based Dixon/Cornish-Bowden plot analysis relative to control
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.34, ALogP 3.19, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1coc2ccccc2c1=O
InChIKey: RUJCXBGZGHGBRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Tight-binding competitive inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradish peroxidase-Amplex Red-coupled assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 344.16, ALogP 3.81, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: XKCCGMYJZWDKCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.63, ALogP 3.81, HBA 8, HBD 1, PSA 92.07, QED 0.6
Compound (SMILES): COc1ccccc1C1CCN(C(=O)Cc2ccccc2Cl)C1
InChIKey: LLYPNBGGJXSVQL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.83, ALogP 3.91, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccc2c(c1)/C(=C1/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2
InChIKey: HPTUQPXTGAFEMJ-PFONDFGASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2881.6 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.47, ALogP 1.56, HBA 7, HBD 3, PSA 139.95, QED 0.63
Compound (SMILES): O=C(Cn1c(Cc2ccccc2)c(Cl)nc(NNC(=O)c2ccccc2)c1=O)Nc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: CSIBHHXDMDHLAW-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in presence of co-factor 2K-NS4A by fluorescence assay
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 739.13, ALogP 5.02, HBA 9, HBD 4, PSA 168.36, QED 0.14
Compound (SMILES): CCOC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YJAMYIMDDMCOHO-PCLFDXGNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.47, ALogP 2.76, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): Cc1ccccc1-c1nc2c(cnn2C)c(=O)o1
InChIKey: JKJQABCJJODOLI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 241.25, ALogP 1.9, HBA 5, HBD 0, PSA 60.92, QED 0.65
Compound (SMILES): CCOc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: BFSKFHZFACZLER-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.53, ALogP 4.83, HBA 8, HBD 2, PSA 119.24, QED 0.37
Compound (SMILES): O=C(Cc1ccc(F)cc1)n1c(=O)oc2ccc(Cl)cc21
InChIKey: RMWYBUMCVJDAAP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 305.69, ALogP 3.27, HBA 4, HBD 0, PSA 52.21, QED 0.73
Compound (SMILES): COCC(C)(C)Oc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: WTSGLQVSVKYTNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 561.65, ALogP 2.25, HBA 13, HBD 1, PSA 134.11, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: XHGFHWGQSKQMPJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.53, ALogP 1.07, HBA 10, HBD 0, PSA 109.58, QED 0.51
Compound (SMILES): CC1=C(O)/C(=C/C(C)CC/C=C(/C)CCCC2=CC(=O)[C@@H](c3ccoc3)[C@@H]2O)OC1=O
InChIKey: KRXHFODPFBZCIZ-VPHYSUOJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant His6-tagged human USP7 expressed in insect expression system using ubiquitin-Rh110 as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 426.51, ALogP 5.04, HBA 6, HBD 2, PSA 96.97, QED 0.42
Compound (SMILES): Cc1c(-c2cn[nH]c2)sc2c1N(C)C(C)(C)NC2=O
InChIKey: XLWPIULKZPLIRA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 276.37, ALogP 2.36, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)c1ccc(Cl)cc1
InChIKey: TWHFYQSIBIXJDQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 24920 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.15, ALogP 3.78, HBA 4, HBD 0, PSA 52.21, QED 0.69
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccc(OCc2ccccc2)cc1
InChIKey: HZHVILPVXBVZHS-PCLIKHOPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 19150 nM (pChEMBL 4.71999979019165)
Descriptors: MW 353.42, ALogP 5.88, HBA 3, HBD 1, PSA 41.82, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: DFOZITRCVQNQLO-SHLHZMOCSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 778.99, ALogP -0.32, HBA 9, HBD 7, PSA 249.44, QED 0.09
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIKey: GIUZMTLJQCHDOJ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 312.8, ALogP 4.15, HBA 2, HBD 1, PSA 41.46, QED 0.89
Compound (SMILES): Cc1nc(N)cc(OC2CCN(C(=O)c3ccc(S(=O)(=O)F)cc3)CC2)n1
InChIKey: CVUGMFABZAFDNS-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 394.43, ALogP 1.71, HBA 7, HBD 1, PSA 115.48, QED 0.78
Compound (SMILES): Cc1cc(C2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: JIAYOIBUKDISBO-UOLJPDJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding potential by patch clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.42, ALogP 3.63, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC(C)(C)CC(=O)NO)cc2)c2ccccc2n1
InChIKey: BRROBRKHCKQYJR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 443.53, ALogP 3.07, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): C=CC(=O)N[C@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@@H]1F
InChIKey: IRMHXRHXLFRZFM-KBPBESRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.46, ALogP 1.71, HBA 9, HBD 2, PSA 105.79, QED 0.59
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC)c2)o1
InChIKey: UMZLRSIZOHTFQA-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.52, ALogP 3.19, HBA 6, HBD 3, PSA 121.11, QED 0.13
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)O[C@@H](CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-IUODEOHRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): CC(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIKey: AQUFTNLJKRXRSQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 451.55, ALogP 3.44, HBA 5, HBD 0, PSA 80.54, QED 0.71
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(C)(F)F)s3)nc3ccccc31)C2
InChIKey: CYGPGKKCJOVFQJ-AOVWKMQPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 470.55, ALogP 5.2, HBA 5, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCCC(F)(F)F
InChIKey: RNCVBSIKEFZPOC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.43, ALogP 4.02, HBA 6, HBD 1, PSA 92.83, QED 0.57
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GWCFXTLKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): CCN(C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C)C1CCCCC1
InChIKey: DKRMGTXAFIWBPE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.51, ALogP 3.82, HBA 3, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: KEJOUEONJHLPIU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 505.04, ALogP 5.7, HBA 4, HBD 1, PSA 62.54, QED 0.29
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CNC2(Cn3cnc4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc43)CC2)C1
InChIKey: KJTRVMBNISXGQL-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 999.64, ALogP 9.18, HBA 12, HBD 3, PSA 151.73, QED 0.07
Compound (SMILES): C/C(=C\CCP(=O)(NCC(=O)OC(C)C)Oc1ccccc1)CO
InChIKey: VSHIPDCBCPUGHS-OVCLIPMQSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post compound removal by flow cytometry
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 355.37, ALogP 3.13, HBA 5, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cnc3ccc(-c4cncc(C(F)(F)F)c4)nn23)c1
InChIKey: CBWBHJWZPDFKSQ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.44, ALogP 3.3, HBA 7, HBD 1, PSA 98.48, QED 0.47
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: AZDQPKKYASUZCZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.95, ALogP 5.75, HBA 4, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): Nc1cc2nsnc2cc1C#Cc1ccccc1
InChIKey: JYIWPABYQRDDON-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 33560 nM (pChEMBL 4.46999979019165)
Descriptors: MW 251.31, ALogP 2.67, HBA 4, HBD 1, PSA 51.8, QED 0.49
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC1CCN(S(N)(=O)=O)CC1
InChIKey: XAZROPUXMGYZSY-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 674.82, ALogP 5.31, HBA 9, HBD 2, PSA 133.17, QED 0.25
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(OC)cc12
InChIKey: WPSIPVCJWLGMEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 241.29, ALogP 3.06, HBA 3, HBD 1, PSA 42.84, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=C=S)n1
InChIKey: BBQBCOLDUARXMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)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](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)cc1
InChIKey: YPMGWTMOLXBBBC-GMYWNYLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1633.03
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2CO)CC1C1CC1
InChIKey: XAYHCMPDJDXXQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 336.44, ALogP 3.33, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](N)C3)C2)c1
InChIKey: OHJSSMZLPUXQMI-RLWNMZDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 539.69, ALogP 4.74, HBA 5, HBD 3, PSA 104.89, QED 0.4
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(C(=O)NC2CCCC2)c1)n1cnc2c(N)ncnc21
InChIKey: LZSGAFHNMZJRSI-KBXCAEBGSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 408.51, ALogP 2.64, HBA 7, HBD 3, PSA 118.95, QED 0.55
Compound (SMILES): Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1
InChIKey: XJIIVPVOGYFVME-UYAOXDASSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 521.47, ALogP 3.04, HBA 7, HBD 1, PSA 112.57, QED 0.48
Compound (SMILES): CCN(CC(C)C)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1
InChIKey: VOSYKQISLUAHRQ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Partial agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.47, ALogP 3.85, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)cc3)n2)cc1
InChIKey: SQQIYROJCRQAKB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 359.43, ALogP 3.05, HBA 5, HBD 1, PSA 73.95, QED 0.73
Compound (SMILES): O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1cccc(CCl)c1
InChIKey: ICIQXHALGMGKAE-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 27070 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.85, ALogP 5.47, HBA 3, HBD 0, PSA 43.37, QED 0.26
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3cc[n+]([O-])cc3)nc2c1
InChIKey: LHBJBDADPPSYBY-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.27, ALogP 4.84, HBA 5, HBD 1, PSA 91.3, QED 0.35
Compound (SMILES): Cl.O=C(NCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: FOPSPSAWXABOGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 434.97, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): C[C@@H]1[C@H](O)c2ccccc2CCN1CCCCc1ccccc1
InChIKey: UODRXVUFXXVRBH-UTKZUKDTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.45, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): N#C/C(=C\c1ccccc1OCC(=O)O)c1nc2ccccc2s1
InChIKey: KXSKJJHXPRXPSH-UKTHLTGXSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 53780 nM (pChEMBL 4.269999980926514)
Descriptors: MW 336.37, ALogP 3.82, HBA 5, HBD 1, PSA 83.21, QED 0.72
Compound (SMILES): O=C(NCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: HZUNHAZENIDIFN-KNWKATPGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha protein degradation in human MCF7 cells assessed as reduction in ERalpha protein levels incubated for 24 hrs by In-cell western assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.77, ALogP 7.75, HBA 3, HBD 2, PSA 58.56, QED 0.33
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1
InChIKey: VGSVUILZNLSRSD-WJDWOHSUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 402.45, ALogP 3.54, HBA 7, HBD 1, PSA 90.7, QED 0.25
Compound (SMILES): CCOc1ccc(-c2cccc(COc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(Cl)c1
InChIKey: DLOCFEFHMHCCIV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.94, ALogP 4.84, HBA 5, HBD 1, PSA 89.9, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2C)cc1
InChIKey: CKXIEWLODKBPTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.48, ALogP 2.42, HBA 8, HBD 2, PSA 109.5, QED 0.7
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)nc2cc3c(cn12)C(C)CCCN3S(C)(=O)=O
InChIKey: HZPOHZCOERSJLW-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.51, ALogP 3.16, HBA 5, HBD 1, PSA 83.78, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NRJYWXVNRZDKPP-RCDKIEPFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 778.95, ALogP -1.05, HBA 11, HBD 8, PSA 272.22, QED 0.13
Compound (SMILES): Cc1nc(C(=O)NCC(Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)c(C(F)(F)F)o1
InChIKey: UGBYPEHLIGQGQJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 oS5 chimera containing (870 to 896 residues) expressed in 293-T-REx cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.42, ALogP 3.73, HBA 5, HBD 2, PSA 78.6, QED 0.62
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1Cc1cccc(F)c1
InChIKey: XNFGWONCCRUNMD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 277.68, ALogP 3.44, HBA 3, HBD 0, PSA 35.14, QED 0.72
Compound (SMILES): [2H]C([2H])([2H])C(O)(c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1)C([2H])([2H])[2H]
InChIKey: HUUSXLKCTQDPGL-WFGJKAKNSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction in LPS-induced IL-1beta production incubated for 30 mins followed by nigericin sodium salt stimulation for 2 hrs post LPS challenge for 3 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): O=C(c1nccs1)N1CCN(C2CC(=O)N(c3cccc(-c4ccccc4Cl)c3)C2)CC1
InChIKey: OFKDHTKARMXLGB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 466.99, ALogP 4.03, HBA 5, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: AMTXKXUIDDLWKD-RPXHOIECSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 861.14, ALogP 1.6, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2cccc(c2)CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OCMNZFAHJYMDOY-FTMHIQFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]lleDelt2 from DOR in Wistar rat whole brain membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1075.28
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(C)(=O)=O)cc3)CC2)C1
InChIKey: MRSJAIQVJAZFHV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.11, ALogP 4.82, HBA 5, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: GDMPWTKIMXZAQW-KVWIHSIESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 725.74, ALogP 2.49, HBA 10, HBD 5, PSA 148.25, QED 0.17
Compound (SMILES): CCN(CC)CCc1c(C(=O)NCc2ccccc2OCC(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: IODZEQMXHGJLAC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 550.63, ALogP 6.29, HBA 5, HBD 1, PSA 59.39, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(C(=O)NC#N)c(-c4ccc(F)cc4)oc3cc21
InChIKey: RFXXNFWGKLPMSM-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 427.46, ALogP 3.55, HBA 5, HBD 1, PSA 103.41, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCOc3ccccc32)CC1
InChIKey: HSMLZVIIFUAIOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 367.49, ALogP 3.11, HBA 5, HBD 0, PSA 28.18, QED 0.78
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C(/Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: BBTYWMLTDPDZCV-KDJFERLWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 573.66, ALogP 4.53, HBA 9, HBD 1, PSA 98.56, QED 0.3