lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1Cc1ccccc1)Cc1ccccc1)N(C)C
InChIKey: YUJAVMJKRUKNMF-FTVPWNHPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 744.97, ALogP 5.25, HBA 8, HBD 2, PSA 134.35, QED 0.14
Compound (SMILES): Cc1cc(COc2ccc(-c3ccc4c(C)cc(N)nc4c3)cc2CN)no1
InChIKey: HOQPHJZRSVCLCE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 374.44, ALogP 4.13, HBA 6, HBD 2, PSA 100.19, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3ccsc3)n2)cc1
InChIKey: DPJVJMHJHCOION-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3nc[nH]c3c2)c2cc[nH]c2c1=O
InChIKey: PGRPAJVQVRBFEA-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 417.47, ALogP 2.92, HBA 5, HBD 2, PSA 96.01, QED 0.49
Compound (SMILES): Cn1ccc2cc(F)c(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21
InChIKey: RRTFHBDLLXKFTE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.43, ALogP 5.82, HBA 3, HBD 1, PSA 47.16, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCC3CCN(Cc4cccc(CO)c4)CC3)ccc12
InChIKey: XLMQLJNHGAXCAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 393.48, ALogP 3.88, HBA 5, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(C(F)(F)F)c4C#N)c(-c3ccc(F)c(C)c3)n12
InChIKey: LSBPCEAYWVLUDD-HSZRJFAPSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E in human HeLa cells assessed as HH3 phosphorylated levels after 24 hrs by FACS analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 629.64, ALogP 4.88, HBA 8, HBD 0, PSA 108.01, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccsc1
InChIKey: KPJKMCJYSUUBDG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 2.22, HBA 7, HBD 2, PSA 106.72, QED 0.84
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(OC)CC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: CAQXQOFNALISLW-CSTQJDNESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 616.76, ALogP 1, HBA 9, HBD 3, PSA 147.83, QED 0.25
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccc(O)cc2)=N/OCc2ccccc2)s1
InChIKey: GZHILIVJBZXHDF-HZHRSRAPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 447.5, ALogP 1.65, HBA 9, HBD 3, PSA 156.86, QED 0.27
Compound (SMILES): Cl.NOC(c1ccccc1)C1CCCCC1
InChIKey: KWPXXPZXDFELPW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.3, ALogP 3.2, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12
InChIKey: VQCDKFOAXKSCRP-FMIVXFBMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.41, ALogP 3.91, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): Cc1cc2c(cnn2[C@@H](CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1-c1ccc(C(F)(F)F)cc1Cl
InChIKey: DTVTXCDVEHSMQO-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.03, ALogP 7.52, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): COc1c(C(C)n2ncc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1
InChIKey: KPNNLKLNEVRVPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.95, ALogP 3.75, HBA 8, HBD 1, PSA 112.05, QED 0.48
Compound (SMILES): Clc1ccc(C#Cc2nc(NC(C3CC3)C3CC3)c3nc[nH]c3n2)s1
InChIKey: YCBHAFIEKFLWFS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.88, ALogP 4.07, HBA 5, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: CPYPTQBCRAYHAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 564.01, ALogP 4.13, HBA 9, HBD 1, PSA 94.12, QED 0.38
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)OCC)c(=O)n2C
InChIKey: VCHMPLFDXLHUOD-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513, ALogP 1.73, HBA 10, HBD 1, PSA 117.38, QED 0.39
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3cccn3C)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: XEKNCDRYGWAELA-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.55, ALogP 3.05, HBA 8, HBD 3, PSA 142.5, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KWRSSBPWUPAXPE-HECCNADXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 911.07, ALogP 2.47, HBA 9, HBD 8, PSA 273.43, QED 0.05
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc(OC(F)(F)F)c2)C1=O
InChIKey: IPXQVLVLQYUQFO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1/ HEK293 cells at -80 mV holding potential by IonWorks patch-clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.41, ALogP 1.88, HBA 6, HBD 2, PSA 135.87, QED 0.49
Compound (SMILES): Cc1nc(-c2nc3ccc(Br)cn3c2NCc2ccc(C#N)cc2)c[nH]1
InChIKey: AOPBHRHWWVRJJK-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 81730 nM (pChEMBL 4.090000152587891)
Descriptors: MW 407.28, ALogP 4.28, HBA 5, HBD 2, PSA 81.8, QED 0.53
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCCc1ccccc1
InChIKey: XBOZIXOUBAFKSS-DTQAZKPQSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 377.48, ALogP 5.25, HBA 2, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc3cc4c(cc3c2[nH]1)OCc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)[nH]2)ccc1-4)C(C)C
InChIKey: JVEFLDYGGVMSRF-HXSJKTFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 824.94, ALogP 7.47, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC3COCC3C2)CC1
InChIKey: KOPDPPBFKXJXGN-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 549.43, ALogP 4.54, HBA 5, HBD 0, PSA 45.25, QED 0.52
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCN(CCF)CC2)CC1
InChIKey: JJUOMRUPZHRNCR-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 534.9, ALogP 4.18, HBA 5, HBD 0, PSA 39.26, QED 0.51
Compound (SMILES): C[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: BHVJUQVROJMZJB-MQTRKTCISA-N
Target: G1/S-specific cyclin-D1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24385
Assay: Binding affinity to human BCL1 assessed as inhibition constant
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 585.17, ALogP 5, HBA 6, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: RFRDMPKLPBPXEU-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 500.57, ALogP 5.04, HBA 6, HBD 1, PSA 61.72, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)c2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: QVFBCSDTIQLPGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 588.53, ALogP 4.9, HBA 5, HBD 3, PSA 112.57, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1
InChIKey: CDCHESFKYUNJPV-FQEVSTJZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Competitive irreversible inhibition of CDK9/cyclin T (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.54, ALogP 3.9, HBA 7, HBD 3, PSA 94.79, QED 0.47
Compound (SMILES): CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: CERMKIOTMWNAGM-HNNXBMFYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.41, ALogP 3.61, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(C3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: GAHHIVYSBCUTKD-AZUAARDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.55, ALogP 3.79, HBA 5, HBD 1, PSA 50.4, QED 0.87
Compound (SMILES): CN(C)C(C(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: JUUQRSLVAJMMBF-SYIFMXBLSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 628.48, ALogP 6.37, HBA 3, HBD 2, PSA 52.57, QED 0.29
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NCC(N)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: CPAPLYUGPLGERT-JUERFOTFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 692.54, ALogP 7.25, HBA 5, HBD 3, PSA 76.74, QED 0.16
Compound (SMILES): Cc1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cnc1N
InChIKey: HPWXZEVJFZKRBB-ATVHPVEESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 482.51, ALogP 5.93, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)c(F)c23)CC1
InChIKey: UGXUKAATVWVURM-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.56, ALogP 4.47, HBA 6, HBD 1, PSA 61.72, QED 0.57
Compound (SMILES): CC(=O)NCCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
InChIKey: QZISHTDIIIBUSR-NPTLGSNISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1794.09
Compound (SMILES): CCC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: CTBIYDHGUMTQNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.56, ALogP 4.69, HBA 6, HBD 2, PSA 110.44, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1CCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CJQREVJNFDJKAC-MWMRNYNFSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Binding affinity to Avi-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) by SPR assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2028.78
Compound (SMILES): NC(=O)c1ccc(-c2cnn3ccc(NCc4ccccn4)nc23)cc1
InChIKey: OSHIEAFPXASVQE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)expressed in human BaF3 cells assessed as reduction in cell viability incubated for 48 hrs by celltiter glo luminescence cell viability assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 344.38, ALogP 2.5, HBA 6, HBD 2, PSA 98.2, QED 0.58
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UJWSQQOQKYDBOA-WPEUHSGSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.64, ALogP 1.84, HBA 5, HBD 4, PSA 130.55, QED 0.45
Compound (SMILES): CNC1CN(c2cc(C)nc(N)n2)C1.Cl.Cl
InChIKey: CCMYRDFTJFOPOX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with forskolin for 6 hrs and measured after 30 mins by CRE-luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 193.25, ALogP -0.22, HBA 5, HBD 2, PSA 67.07, QED 0.68
Compound (SMILES): CN(C)c1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O
InChIKey: SMUSCUKOMRFXOQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 91350 nM (pChEMBL 4.039999961853027)
Descriptors: MW 309.3, ALogP 2.14, HBA 5, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: TWKWEBMGDALHPN-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 472.54, ALogP 5.8, HBA 4, HBD 1, PSA 90.79, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
InChIKey: JDOGCECZZNDURJ-LBYXUWKHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 591.71, ALogP 5.15, HBA 6, HBD 3, PSA 114.12, QED 0.27
Compound (SMILES): C[C@H]1c2cccc(-c3cnn(C)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: MJDOWJUPBHLXIH-GOEBONIOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1 receptor in HEK293 cells assessed as increase in cyclic AMP production measured after 60 mins in presence of dopamine by HTRF assay
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 444.36, ALogP 4.44, HBA 4, HBD 1, PSA 58.36, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: MAYKYLKYBBFZOR-DGYSEFBYSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4760.35
Compound (SMILES): O=C(/C=C/c1cccc(OC(=O)N2CCOCC2)c1)c1ccccc1OC(=O)N1CCOCC1
InChIKey: QMDZVJHLRGCFIG-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 466.49, ALogP 3.24, HBA 7, HBD 0, PSA 94.61, QED 0.49
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DQAIHAMKDFPWFW-MZPDUBGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 993.14, ALogP -1.52, HBA 11, HBD 11, PSA 340.44, QED 0.06
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: QNNSHVXLMOSKGX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.64, ALogP 2.58, HBA 8, HBD 3, PSA 130.09, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: VCTHPGGSJKHJDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.97, ALogP 2.88, HBA 5, HBD 2, PSA 123.4, QED 0.72
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N(CC)CC)c2)c2cc[nH]c2c1=O
InChIKey: WEIQLZUSEUMRIG-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 363.46, ALogP 4.05, HBA 3, HBD 1, PSA 58.1, QED 0.64
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIKey: LURCKJAGHVQMQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.91, ALogP 3.67, HBA 4, HBD 1, PSA 57.8, QED 0.67
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(F)cccc4C3)c3cc(Br)ccc32)C1
InChIKey: YYNAVMPHBCXAST-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EGF addition by luminescence based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 539.41, ALogP 3.25, HBA 4, HBD 1, PSA 74.65, QED 0.51
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3COCCO3)n([C@H]3CCCNC3)c2n1
InChIKey: NFWRERNMTFKQTQ-PXYINDEMSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 423.3, ALogP 2.13, HBA 6, HBD 2, PSA 91.4, QED 0.72
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: JHUYIQLRZAAXKR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.57, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): O=C(CSc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21)NCCO
InChIKey: VFUXZLUKBSFCGU-NSHDSACASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins followed by IFNgamma/LPS stimulation and incubated for 18 hrs by LC/MS-MS analysis
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.39, ALogP 0.43, HBA 8, HBD 4, PSA 132.87, QED 0.18
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)COc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)CC3)[nH]1)C(C)C
InChIKey: AFEBXOJHFRECOQ-RFOOMBAZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 792.94, ALogP 6.21, HBA 9, HBD 4, PSA 183.87, QED 0.15
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: JOVKYDBJPWDSPA-MRXNPFEDSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.55, ALogP 4.71, HBA 7, HBD 1, PSA 71.76, QED 0.64
Compound (SMILES): COc1nc(-c2nc(Nc3cc(F)cc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: IEXICYSIZWDQOD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 447.4, ALogP 4.28, HBA 8, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): C(=N/Nc1c2c(nc3ccccc13)CCCC2)\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1.Cl
InChIKey: ACFMCCMQUFKRFA-PYDDSSFOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488.6, ALogP 5.78, HBA 7, HBD 1, PSA 77.22, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: PTEZEXVUZXGCLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.4, ALogP 1.18, HBA 6, HBD 1, PSA 70.69, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CCC2=O)cc1
InChIKey: SKEOKMOERUMHQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA 2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 329.38, ALogP 1.87, HBA 4, HBD 1, PSA 92.83, QED 0.93
Compound (SMILES): CN(C)S(=O)(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CN2CCN(CC2)CC(=O)Nc2ccc(cc2)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MQNIOWXLEYXPOK-SALRHSCXSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 746.89, ALogP -0.17, HBA 9, HBD 7, PSA 222.16, QED 0.13
Compound (SMILES): O=S(=O)(Nc1cc(C2=CCOCC2)cnc1Cl)c1ccccc1
InChIKey: UBPARXCOZDDCDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 350.83, ALogP 3.34, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F
InChIKey: KTUKIQYULOKPOV-JTQLQIEISA-N
Target: SCN5A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.5 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -60 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.45, ALogP 4.53, HBA 5, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)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](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: BCODTUDQSLAAHC-XTTGYQIOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 2415.79
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1
InChIKey: SBLPGWRSZVZIOJ-VSGBNLITSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 687.68, ALogP 4.17, HBA 9, HBD 4, PSA 193.94, QED 0.05
Compound (SMILES): CSc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21
InChIKey: VYEJASBQTJTXQH-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 705.5, ALogP -1.2, HBA 20, HBD 6, PSA 303.63, QED 0.08
Compound (SMILES): CCOCn1c(C(C#N)c2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O
InChIKey: RKJVQJCTSYEHLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using 5'-biotinylated oligonucleotide as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.56, HBA 7, HBD 1, PSA 97.25, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
InChIKey: NYUIBAKHVXVRGX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIKey: SLTPDYPQXHBOFF-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): COc1cc(N2CCN(CCCN)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: JWHAROIQSCGUPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in Baculovirus expression system using IRS1 as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 574.11, ALogP 4.4, HBA 9, HBD 3, PSA 142.78, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(CCO)c3ccccc32)cc1
InChIKey: ACXGELCLQKZFMQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 310.35, ALogP 2.34, HBA 4, HBD 3, PSA 74.49, QED 0.5
Compound (SMILES): Cn1c(Nc2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O
InChIKey: BBQDDHCOVJFTRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 309.33, ALogP 2.19, HBA 6, HBD 2, PSA 76.26, QED 0.73
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)ccc3OC)cc2)nc2ccccc21
InChIKey: XIIZBFHETJMVPU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 444.54, ALogP 5.5, HBA 5, HBD 2, PSA 77.41, QED 0.38
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc(C)c1O
InChIKey: DUUZJWCRKGWBIB-DZUOILHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): N#Cc1ccc(N2CCC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: PVXVJMFKKBQPAS-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.69, ALogP 5.33, HBA 4, HBD 1, PSA 42.3, QED 0.64
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: HATUBKRADTVKHX-FZERXGNXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 550.75, ALogP 3.12, HBA 9, HBD 4, PSA 122.88, QED 0.39
Compound (SMILES): COC(C)(C)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIKey: LAYAHYXTBAXWST-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Biological Assay: Kinase activities were assayed using the Transcreener-Fluorecescence polarization platform (BelBrook Labs, Madison, Wis., USA) that measures amounts of the reaction product, ADP. The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over the course of a 90 min incubation, which resulted in 10-12% conversion of the starting ATP to ADP. Final IRAK4 assay conditions were 1.25 nM IRAK4; 125 uM ATP; 10 uM MgCl2; 125 uM peptide in reaction buffer (25 mM HEPES (pH7.4); 2 mM Dithiothreitol; 0.015% Brij-35; and 0.5% dimethyl sulfoxide. The IRAK1 activity was optimized similarly, yielding final assay conditions of 3 mM IRAK1; 62.5 uM ATP; 5 uM MgCl2, and 62.5 uM IRAK1 peptide in reaction buffer for 60 min.Assays of compounds for kinase inhibition were performed using inhibitors serially-diluted in dimethyl sulfoxide, which was accomplished with a LabCyte Echo 555 liquid dispenser. 384 well assay plates spotted with compound received 4 ul of a 2× substrate (ATP+peptide) mix in reaction buffer, followed by 4 ul of 2× enzyme diluted in reaction buffer. Reactions were halted at 60 (IRAK1) or 90 (IRAK4) min by addition of 6 ul of detection buffer, containing EDTA (40 nM final concentration), 0.95 ug of the ADP-binding antibody ADP2, ADP tracer (3 nM final concentration), and 25 uM HEPES. Following a 1 hr incubation, fluorescence polarization of the ADP2-antibody TRACER complex was read on a Tecan M1000 plate reader using a 635/20 excitation filter in combination with a 670/20 emission filter.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.55, ALogP 2.59, HBA 8, HBD 1, PSA 101.3, QED 0.56
Compound (SMILES): O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3F)cc2)c1
InChIKey: WDVVAJREPJAMEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.37, ALogP 4.85, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): c1ccc(OCCN2CCOc3c2cnn2c(-c4ccc5cccc(NCC6CCNCC6)c5n4)nnc32)cc1
InChIKey: VCOMCNXJZDHONQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 536.64, ALogP 4.03, HBA 10, HBD 2, PSA 101.73, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[SeH])C(C)C)cc1
InChIKey: DYVODVZRBRCHCA-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 320.32
Compound (SMILES): Cc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
InChIKey: DXHZNUXMBDALDX-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 339.79, ALogP 3.32, HBA 5, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)C1=C2C(=O)C(=O)C(C(C)C)=C1
InChIKey: YGRYDOLATFIREM-YCRPNKLZSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) assessed as using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition in presence of 0.01 % Triton X-100 by continuous spectrophotometric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 358.43, ALogP 2.98, HBA 5, HBD 0, PSA 77.51, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC
InChIKey: NYSAXBWLXKKMCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stimulation by sandwich-ELISA
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 439.87, ALogP 5.76, HBA 6, HBD 1, PSA 65.5, QED 0.39